antoine coefficient (k temperature)

Vapor PressureP (mmHg) T (K)

No Name Formula MW A B C D E Tmin Tmax

1 abietic acid C20H30O2 302.457 64.083 -8981.1 -16.845 - - 446.65 8322 acenaphthene C12H10 154.211 28.817 -4162.3 -6.775 -1.0872E-09 6.3928E-07 366.56 803.153 acetal C6H14O2 118.176 32.905 -3126.6 -8.7033 1.8687E-03 -2.0390E-13 173.15 5414 acetaldehyde C2H4O 44.053 87.37 -3682.2 -31.548 2.0114E-02 5.5341E-13 150.15 4615 acetamide C2H5NO 59.068 27.472 -4147.7 -6.0136 - - 354.15 7616 acetanilide C8H9NO 135.166 -29.545 -3417.2 17.932 -2.4444E-02 8.8193E-06 386.65 8257 acetic acid C2H4O2 60.053 28.376 -2973.4 -7.032 -1.5051E-09 2.1806E-06 289.81 592.718 acetic anhydride C4H6O3 102.09 11.353 -2643.4 -0.7852 - - 200.15 569.159 acetone C3H6O 58.08 28.588 -2469 -7.351 2.8025E-10 2.7361E-06 178.45 508.2

10 acetone cyanohydrin C4H7NO 85.106 -85.122 -892.06 41.877 -6.0910E-02 3.0327E-05 253.15 64711 acetonitrile C2H3N 41.053 23.195 -2338.9 -5.4954 7.9894E-10 2.3293E-06 229.32 545.512 acetophenone C8H8O 120.151 55.58 -4510.1 -17.284 6.4184E-03 6.5557E-13 292.8 70113 acetyl chloride C2H3ClO 78.498 79.401 -3778.8 -27.926 1.6209E-02 -9.9562E-14 160.3 50814 acetylacetone C5H8O2 100.117 -6.009 -2779.5 8.6491 -2.1654E-02 1.1292E-05 249.95 60215 acetylene C2H2 26.038 72.6 -2309.8 -27.223 2.3721E-02 -3.8593E-10 189 308.3216 acrolein C3H4O 56.064 57.981 -3093.3 -19.638 1.1486E-02 -2.3854E-14 185.45 50617 acrylamide C3H5NO 71.079 87.128 -8503.7 -24.732 - - 357.65 71018 acrylic acid C3H4O2 72.064 18.68 -2939.5 -3.3248 - - 286.65 61519 acrylonitrile C3H3N 53.064 35.921 -2776.3 -10.101 -3.1547E-10 4.7299E-06 189.63 53520 adipic acid C6H10O4 146.143 26.886 -5490.3 -5.3908 - - 425.5 80921 adiponitrile C6H8N2 108.144 7.1898 -4724.4 3.7992 -1.5064E-02 6.4906E-06 275.64 78122 allene C3H4 40.065 47.224 -2268.3 -14.957 1.0812E-10 1.2699E-05 136.87 393.1523 allyl acetate C5H8O2 100.117 26.802 -2687.4 -6.6456 3.4187E-11 2.2725E-06 138 55924 allyl alcohol C3H6O 58.08 21.398 -2952.5 -3.8137 -2.7145E-03 1.8811E-06 144.15 545.0525 allylamine C3H7N 57.096 2.0234 -2050.6 4.5707 -1.6976E-02 1.1139E-05 184.95 50526 alpha-epichlorohydrin C3H5ClO 92.525 22.493 -2815.1 -4.7798 - - 215.95 61027 alpha-methylstyrene C9H10 118.178 -0.8626 -2563.8 5.3807 -1.3516E-02 6.7181E-06 249.95 65428 alpha-phellandrene C10H16 136.237 12.399 -2995.9 -0.1657 -7.0035E-03 3.6922E-06 220 64929 alpha-pinene C10H16 136.237 21.473 -2715.6 -5.0076 2.8146E-03 -1.5389E-06 209.15 63230 alpha-terpinene C10H16 136.237 43.949 -4041.8 -12.314 4.3012E-10 2.8828E-06 220 65231 3-amino-1-propanol C3H9NO 75.111 -12.938 -3909.7 13.186 -3.0020E-02 1.4189E-05 284.15 64932 1-amino-2,2-dimethylbutane C6H15N 101.192 28.087 -3167.1 -6.5761 - - 309.61 569.5533 2-amino-2,3-dimethylbutane C6H15N 101.192 27.71 -3036.5 -6.5004 - - 299.62 556.8834 1-amino-2,3-dimethylbutane C6H15N 101.192 28.059 -3119.4 -6.5677 - - 303.42 552.7235 1-amino-2-ethylbutane C6H15N 101.192 28.847 -3429.6 -6.7304 - - 328.83 592.9136 1-amino-2-methylpentane C6H15N 101.192 28.667 -3348.2 -6.6928 - - 321.72 580.1937 2-amino-2-methylpentane C6H15N 101.192 27.878 -3080.5 -6.5318 - - 301.94 555.5638 3-amino-2-methylpentane C6H15N 101.192 28.701 -3397.1 -6.7026 - - 327.83 596.8339 1-amino-2-propanol C3H9NO 75.111 -15.553 -3526.2 14.251 -3.2309E-02 1.5978E-05 274.89 61440 2-amino-3,3-dimethyl butane C6H15N 101.192 27.714 -3037.8 -6.5011 - - 299.74 557.141 1-amino-3,3-dimethylbutane C6H15N 101.192 28.49 -3343.4 -6.6604 - - 325.21 598.0242 3-amino-3-methylpentane C6H15N 101.192 28.336 -3274.7 -6.6285 - - 319.13 586.9343 2-amino-3-methylpentane C6H15N 101.192 28.701 -3397.1 -6.7026 - - 327.83 596.8344 1-amino-3-methylpentane C6H15N 101.192 28.667 -3348.2 -6.6928 - - 321.72 580.1945 1-amino-4-methylpentane C6H15N 101.192 28.605 -3320.9 -6.6799 - - 319.33 575.9146 2-amino-4-methylpentane C6H15N 101.192 28.137 -3151.6 -6.5843 - - 306.25 557.8347 p -aminoazobenzene C12H11N3 197.24 -19.096 -4271.2 13.826 -2.0210E-02 6.9384E-06 401 87748 p -aminodiphenyl C12H11N 169.226 -3.8805 -4079.5 7.5647 -1.5752E-02 6.1473E-06 326 81749 p -aminodiphenylamine C12H12N2 184.241 -1.7258 -5065.8 7.3819 -1.6555E-02 6.1361E-06 341.15 86750 2-aminoethoxyethanol C4H11NO2 105.137 46.839 -6220 -11.751 - - 273.15 69951 N-aminoethyl ethanolamine C4H12N2O 104.153 35.255 -5381 -8.0952 - - 293.15 69852 N-aminoethyl piperazine C6H15N3 129.206 -2.4787 -3734.8 7.7097 -2.0701E-02 9.7725E-06 254.15 70853 3-aminohexane C6H15N 101.192 28.847 -3429.6 -6.7304 - - 328.83 592.9154 2-aminohexane C6H15N 101.192 28.732 -3377.5 -6.7065 - - 324.27 584.7655 anethole C10H12O 148.205 -6.3301 -3320.5 8.4249 -1.7871E-02 7.8280E-06 294.5 72356 aniline C6H7N 93.129 124.38 -7167.6 -42.763 1.7336E-02 5.7138E-15 267.13 69957 anisole C7H8O 108.14 -8.1053 -2538.6 9.0289 -2.0462E-02 1.0536E-05 235.65 641.6558 anthracene C14H10 178.233 -120.1 4.48 52.574 -4.7696E-02 1.5020E-05 488.93 87359 anthraquinone C14H8O2 208.216 5.2388 -3244.9 0.9275 - - 559.15 90060 ascorbic acid C6H8O6 176.126 -175.21 -5576.4 84.273 -9.9268E-02 3.3909E-05 465.15 78361 azelaic acid C9H16O4 188.224 129.61 -11868 -39.405 -2.0707E-08 5.9824E-06 379.65 81162 azulene C10H8 128.174 448.1 -16769 -173.1 1.2871E-01 -3.5996E-05 433.15 773.4863 benzaldehyde C7H6O 106.124 28.471 -3448.9 -6.8363 -2.8173E-10 9.5236E-07 247.15 69564 benzene C6H6 78.114 31.772 -2725.4 -8.4443 -5.3534E-09 2.7187E-06 278.68 562.1665 1,2,3-benzenetriol C6H6O3 126.112 13.803 -4014.3 -1.4894 1.7902E-09 2.9165E-07 407 83066 benzoic acid C7H6O2 122.123 33.891 -4963.4 -7.9137 - - 395.52 75167 benzonitrile C7H5N 103.124 5.6061 -2863.9 2.4465 -8.4626E-03 3.9790E-06 260.4 699.3568 benzophenone C13H10O 182.222 16.414 -3806.4 -2.3984 -7.4544E-04 2.9345E-07 321.35 81669 benzothiophene C8H6S 134.202 -9.5352 -2694.7 8.8858 -1.5478E-02 6.5159E-06 304.5 75470 benzotrichloride C7H5Cl3 195.474 0.4912 -2728.5 4.4706 -1.0580E-02 4.7621E-06 268.4 73771 benzotrifluoride C7H5F3 146.112 28.316 -2690.6 -7.433 2.3153E-03 3.9138E-13 244.14 565

log10(P)=A+B/T+C*log10(T)+D*T+E*T^2


72 benzoyl chloride C7H5ClO 140.569 1.1537 -2675.1 4.0043 -8.9221E-03 4.1180E-06 272.65 69773 benzyl acetate C9H10O2 150.177 46.19 -4605.3 -12.82 1.6574E-10 2.5462E-06 221.65 69974 benzyl alcohol C7H8O 108.14 -36.219 -3347.5 23.337 -4.4600E-02 2.1443E-05 257.85 67775 benzyl benzoate C14H12O2 212.248 -1.564 -4628.4 7.363 -1.8259E-02 7.4580E-06 292.55 82076 benzyl chloride C7H7Cl 126.585 12.15 -2913.9 -0.3712 -5.2889E-03 2.6296E-06 234.15 68677 benzyl dichloride C7H6Cl2 161.03 2.5175 -2606.9 3.1664 -7.3890E-03 3.4017E-06 257 73178 benzyl ethyl ether C9H12O 136.194 27.642 -3424.9 -6.5804 9.3417E-10 1.0547E-06 275.65 66279 benzylamine C7H9N 107.155 7.0445 -3207.8 2.6513 -1.1970E-02 6.0428E-06 227.15 683.580 beta-phellandrene C10H16 136.237 10.455 -3015.4 0.8941 -9.3665E-03 4.9425E-06 220 64881 beta-pinene C10H16 136.237 46.373 -3978.9 -13.284 -1.3113E-10 3.4783E-06 211.61 64382 beta-propiolactone C3H4O2 72.064 3.8203 -2926.5 3.7646 -1.2141E-02 5.9783E-06 239.75 68683 biacetylene C4H2 50.06 31.301 -2492.4 -8.003 - - 195.15 478.0284 bicyclohexyl C12H22 166.307 43.715 -4473.7 -12.082 1.0564E-10 2.4453E-06 276.78 72785 bis(chloromethyl) ether C2H4Cl2O 114.958 -3.4945 -2230.5 6.774 -1.7332E-02 9.5511E-06 231.65 57986 bis(cyanoethyl) ether C6H8N2O 124.143 35.209 -5602.3 -8.1995 - - 246.85 78387 bisphenol a C15H16O2 228.291 78.216 -10336 -21.066 - - 426.15 84988 cis -1-bromo-1-butene C4H7Br 135.004 28.284 -2977.2 -6.6983 - - 288.16 554.1589 trans -1-bromo-1-butene C4H7Br 135.004 28.488 -3056.7 -6.742 - - 295.08 567.3490 2-bromo-1-butene C4H7Br 135.004 28.065 -2914 -6.6515 - - 283.66 548.1691 3-bromo-1-butene C4H7Br 135.004 28.627 -3133.7 -6.7731 - - 303 586.2892 4-bromo-1-butene C4H7Br 135.004 28.575 -3097.9 -6.7558 - - 298.51 571.3693 trans -1-bromo-1-decene C10H19Br 219.165 29.891 -4241.3 -6.8572 - - 401.69 683.7194 cis -1-bromo-1-decene C10H19Br 219.165 29.891 -4241.3 -6.8572 - - 401.69 683.7195 trans -1-bromo-1-dodecene C12H23Br 247.219 28.711 -4463.3 -6.4065 - - 463.37 712.5696 cis -1-bromo-1-dodecene C12H23Br 247.219 28.711 -4463.3 -6.4065 - - 463.37 712.5697 trans -1-bromo-1-eicosene C20H39Br 359.434 29.346 -5453.3 -6.4203 - - 562.92 805.0198 cis -1-bromo-1-eicosene C20H39Br 359.434 29.346 -5453.3 -6.4203 - - 562.92 805.0199 cis -1-bromo-1-heptadecene C17H33Br 317.353 29.425 -5183.5 -6.4797 - - 530.58 772.65

100 trans -1-bromo-1-heptadecene C17H33Br 317.353 29.425 -5183.5 -6.4797 - - 530.58 772.65101 trans -1-bromo-1-heptene C7H13Br 177.084 29.177 -3657.1 -6.7855 - - 350.55 630.55102 cis -1-bromo-1-heptene C7H13Br 177.084 29.177 -3657.1 -6.7855 - - 350.55 630.55103 cis -1-bromo-1-hexadecene C16H31Br 303.326 29.348 -5060.5 -6.4778 - - 518.34 761.27104 trans -1-bromo-1-hexadecene C16H31Br 303.326 29.348 -5060.5 -6.4778 - - 518.34 761.27105 trans -1-bromo-1-hexene C6H11Br 163.057 28.925 -3449.8 -6.7636 - - 331.77 609.39106 cis -1-bromo-1-hexene C6H11Br 163.057 28.925 -3449.8 -6.7636 - - 331.77 609.39107 trans -1-bromo-1-nonadecene C19H37Br 345.407 29.43 -5381.8 -6.4524 - - 552.9 794.49108 cis -1-bromo-1-nonadecene C19H37Br 345.407 29.43 -5381.8 -6.4524 - - 552.9 794.49109 trans -1-bromo-1-nonene C9H17Br 205.138 29.653 -4048.8 -6.8311 - - 385.11 666.86110 cis -1-bromo-1-nonene C9H17Br 205.138 29.653 -4048.8 -6.8311 - - 385.11 666.86111 cis -1-bromo-1-octadecene C18H35Br 331.38 29.451 -5288.3 -6.4711 - - 541.82 783.3112 trans -1-bromo-1-octadecene C18H35Br 331.38 29.451 -5288.3 -6.4711 - - 541.82 783.3113 cis -1-bromo-1-octene C8H15Br 191.111 29.338 -3813.9 -6.792 - - 364.55 643.03114 trans -1-bromo-1-octene C8H15Br 191.111 29.338 -3813.9 -6.792 - - 364.55 643.03115 cis -1-bromo-1-pentadecene C15H29Br 289.299 29.238 -4930.5 -6.4691 - - 505.99 750.39116 trans -1-bromo-1-pentadecene C15H29Br 289.299 29.238 -4930.5 -6.4691 - - 505.99 750.39117 cis -1-bromo-1-pentene C5H9Br 149.03 28.646 -3229 -6.7386 - - 311.48 584.97118 2-bromo-1-pentene C5H9Br 149.03 28.392 -3147.1 -6.6847 - - 305.44 576.34119 3-bromo-1-pentene C5H9Br 149.03 28.428 -3162.8 -6.6939 - - 306.99 580.26120 4-bromo-1-pentene C5H9Br 149.03 28.45 -3172 -6.6985 - - 307.8 581.77121 5-bromo-1-pentene C5H9Br 149.03 28.924 -3353.7 -6.7924 - - 322.13 602.3122 trans -1-bromo-1-pentene C5H9Br 149.03 28.646 -3229 -6.7386 - - 311.48 584.97123 trans -1-bromo-1-propene C3H5Br 120.977 28.069 -2784.7 -6.6917 - - 269.72 531.77124 3-bromo-1-propene C3H5Br 120.977 127.63 -4757.3 -49.438 4.8325E-02 -1.7990E-05 290.15 540.2125 2-bromo-1-propene C3H5Br 120.977 27.577 -2633 -6.5838 - - 257.43 510.32126 cis -1-bromo-1-propene C3H5Br 120.977 27.923 -2734.2 -6.6593 - - 265.35 523.23127 trans -1-bromo-1-tetradecene C14H27Br 275.272 29.091 -4786.4 -6.4533 - - 492.7 738.68128 cis -1-bromo-1-tetradecene C14H27Br 275.272 29.091 -4786.4 -6.4533 - - 492.7 738.68129 cis -1-bromo-1-tridecene C13H25Br 261.245 28.913 -4630 -6.4319 - - 478.49 726.09130 trans -1-bromo-1-tridecene C13H25Br 261.245 28.913 -4630 -6.4319 - - 478.49 726.09131 trans -1-bromo-1-undecene C11H21Br 233.192 28.505 -4296.7 -6.3809 - - 448.25 699.36132 cis -1-bromo-1-undecene C11H21Br 233.192 28.505 -4296.7 -6.3809 - - 448.25 699.36133 1-bromo-2,2-dimethylbutane C6H13Br 165.073 28.667 -3398.2 -6.6969 - - 328.86 601.65134 1-bromo-2,2-dimethylpropane C5H11Br 151.046 27.994 -3072.3 -6.596 - - 302.61 578.18135 1-bromo-2,3-dimethylbutane C6H13Br 165.073 28.446 -3368.1 -6.6562 - - 330.04 616.11136 2-bromo-2,3-dimethylbutane C6H13Br 165.073 28.176 -3246 -6.6007 - - 319.13 595.92137 3-bromo-2-ethyl-1-propene C5H9Br 149.03 28.288 -3104.5 -6.6628 - - 301.7 569.33138 1-bromo-2-ethylbutane C6H13Br 165.073 28.395 -3371.7 -6.6492 - - 332.06 626.3139 trans -1-bromo-2-methyl-1-butene C5H9Br 149.03 28.589 -3226 -6.7303 - - 312.59 592.21140 4-bromo-2-methyl-1-butene C5H9Br 149.03 28.288 -3104.5 -6.6628 - - 301.7 569.33141 3-bromo-2-methyl-1-butene C5H9Br 149.03 28.176 -3077.6 -6.6448 - - 300.79 573.71142 cis -1-bromo-2-methyl-1-butene C5H9Br 149.03 28.589 -3226 -6.7303 - - 312.59 592.21143 1-bromo-2-methyl-1-propene C4H7Br 135.004 28.318 -3003.7 -6.711 - - 291.64 565.96144 3-bromo-2-methyl-1-propene C4H7Br 135.004 28.401 -3043.4 -6.7237 - - 294.97 569.83


145 2-bromo-2-methylbutane C5H11Br 151.046 28.038 -3090.4 -6.6052 - - 304.22 581.23146 1-bromo-2-methylbutane C5H11Br 151.046 28.552 -3256.4 -6.7047 - - 315.54 590.01147 1-bromo-2-methyl-cis-2-butene C5H9Br 149.03 28.737 -3290.3 -6.7611 - - 318.25 602.84148 2-bromo-2-methylpentane C6H13Br 165.073 28.176 -3246 -6.6007 - - 319.13 595.92149 1-bromo-2-methylpentane C6H13Br 165.073 28.808 -3463.8 -6.7258 - - 334.63 612.15150 3-bromo-2-methylpentane C6H13Br 165.073 28.377 -3297.7 -6.6401 - - 321.73 594.59151 2-bromo-2-methylpropane C4H9Br 137.019 27.537 -2791.9 -6.5352 - - 276.28 541.05152 1-bromo-2-methylpropane C4H9Br 137.019 28.184 -3003.4 -6.662 - - 292.12 559.14153 1-bromo-2-methyl-trans-2-butene C5H9Br 149.03 28.737 -3290.3 -6.7611 - - 318.25 602.84154 2-bromo-3,3-dimethylbutane C6H13Br 165.073 28.175 -3270.6 -6.6042 - - 322.98 609.3155 1-bromo-3,3-dimethylbutane C6H13Br 165.073 28.542 -3372.2 -6.6741 - - 328.34 606.7156 2-bromo-3-methyl-1-butene C5H9Br 149.03 28.133 -3060 -6.6355 - - 299.23 570.77157 3-bromo-3-methyl-1-butene C5H9Br 149.03 27.984 -3024.8 -6.6102 - - 297.94 575.7158 trans -1-bromo-3-methyl-1-butene C5H9Br 149.03 28.43 -3159 -6.6985 - - 306.87 582.5159 cis -1-bromo-3-methyl-1-butene C5H9Br 149.03 28.43 -3159 -6.6985 - - 306.87 582.5160 4-bromo-3-methyl-1-butene C5H9Br 149.03 28.274 -3098.9 -6.6612 - - 301.37 569.74161 1-bromo-3-methyl-2-butene C5H9Br 149.03 28.456 -3169.4 -6.7024 - - 307.62 582.88162 2-bromo-3-methyl-2-butene C5H9Br 149.03 28.516 -3214.2 -6.7188 - - 312.9 598.09163 1-bromo-3-methylbutane C5H11Br 151.046 28.55 -3255.4 -6.7042 - - 315.46 589.86164 2-bromo-3-methylbutane C5H11Br 151.046 28.331 -3184.3 -6.6631 - - 310.76 587.23165 2-bromo-3-methylpentane C6H13Br 165.073 28.377 -3297.7 -6.6401 - - 321.73 594.59166 3-bromo-3-methylpentane C6H13Br 165.073 28.176 -3246 -6.6007 - - 319.13 595.92167 1-bromo-3-methylpentane C6H13Br 165.073 28.885 -3500.5 -6.7416 - - 337.87 618.02168 1-bromo-4-methylpentane C6H13Br 165.073 28.866 -3491.3 -6.7377 - - 337.06 616.55169 2-bromo-4-methylpentane C6H13Br 165.073 28.421 -3317.6 -6.6493 - - 323.5 597.83170 bromobenzene C6H5Br 157.01 -9.4583 -2355.1 9.2584 -1.9386E-02 9.6324E-06 242.43 670.15171 1-bromobutane C4H9Br 137.019 74.706 -4066.3 -25.61 1.3166E-02 1.4210E-13 160.75 577172 2-bromobutane C4H9Br 137.019 10.087 -2315.2 0.6677 -9.2242E-03 5.9862E-06 161.25 567173 bromochlorodifluoromethane CBrClF2 165.364 27.665 -1906.3 -7.4195 -3.7276E-11 4.5327E-06 114 426.15174 bromochloromethane CH2BrCl 129.383 2.7704 -2013.9 3.7817 -1.3241E-02 8.1979E-06 185.2 557175 1-bromo-cis-2-butene C4H7Br 135.004 28.703 -3143.1 -6.7875 - - 302.61 581.68176 2-bromo-cis-2-butene C4H7Br 135.004 28.194 -2955.7 -6.6843 - - 287.44 557.88177 5-bromo-cis-2-pentene C5H9Br 149.03 28.859 -3321.5 -6.783 - - 319.57 600.04178 2-bromo-cis-2-pentene C5H9Br 149.03 28.481 -3180 -6.7077 - - 308.55 584.62179 4-bromo-cis-2-pentene C5H9Br 149.03 28.572 -3218.7 -6.728 - - 312.12 592.38180 1-bromo-cis-2-pentene C5H9Br 149.03 28.817 -3303 -6.7743 - - 317.95 597.03181 3-bromo-cis-2-pentene C5H9Br 149.03 28.437 -3161.6 -6.6985 - - 306.94 581.59182 1-bromodecane C10H21Br 221.181 18.023 -3425.5 -3.1261 - - 382.83 698.43183 1-bromodocosane C22H45Br 389.503 22.808 -4988.8 -4.4484 - - 616.06 837.39184 1-bromododecane C12H25Br 249.234 19.764 -3841.8 -3.6084 - - 411.83 726.55185 1-bromodotriacontane C32H65Br 529.772 17.765 -4090.4 -3.3146 - - 697.79 961.8186 1-bromoeicosane C20H41Br 361.45 31.275 -5719.1 -6.9946 - - 502.48 816.19187 bromoethane C2H5Br 108.966 36.182 -2517 -10.329 -2.3368E-10 5.4956E-06 154.55 503.8188 bromoform CHBr3 252.731 -10.294 -2170 9.1193 -1.6495E-02 7.4917E-06 281.2 696189 1-bromoheneicosane C21H43Br 375.476 22.957 -4966.1 -4.4817 - - 606.86 826.47190 1-bromohentriacontane C31H63Br 515.745 18.428 -4242.4 -3.4613 - - 693.51 946.37191 1-bromoheptacosane C27H55Br 459.638 21.125 -4781.3 -4.0822 - - 651.75 894.13192 1-bromoheptadecane C17H35Br 319.369 24.702 -4850.9 -5.0197 - - 471.85 784.07193 1-bromoheptane C7H15Br 179.1 43.333 -4038.9 -12.105 -1.5959E-10 3.0522E-06 217.05 651194 1-bromoheptatriacontane C37H75Br 599.907 14.399 -3256.5 -2.5706 - - 708.84 1049.7195 1-bromohexacosane C26H53Br 445.611 21.587 -4863.3 -4.1833 - - 645.77 881.99196 1-bromohexadecane C16H33Br 305.342 23.931 -4682.7 -4.7986 - - 461.51 773.66197 3-bromohexane C6H13Br 165.073 28.755 -3439 -6.715 - - 332.45 608.18198 1-bromohexane C6H13Br 165.073 14.306 -2545.2 -2.0837 - - 314.14 623.86199 2-bromohexane C6H13Br 165.073 28.806 -3462.9 -6.7254 - - 334.55 612200 1-bromohexatriacontane C36H73Br 585.88 15.066 -3424.5 -2.7188 - - 707.46 1029.6201 1-bromonaphthalene C10H7Br 207.07 5.4815 -3678 2.9858 -9.7457E-03 4.0451E-06 279.35 824202 1-bromononacosane C29H59Br 487.691 20.049 -4564.1 -3.8468 - - 661.73 919.68203 1-bromononadecane C19H39Br 347.423 29.048 -5431.5 -6.3232 - - 492.78 805.31204 1-bromononane C9H19Br 207.154 17.127 -3211.6 -2.8775 - - 367.17 682.65205 1-bromononatriacontane C39H79Br 627.96 13.134 -2924.7 -2.2906 - - 708.52 1091.7206 1-bromooctacosane C28H57Br 473.665 20.623 -4678.3 -3.974 - - 656.49 905.86207 1-bromooctadecane C18H37Br 333.396 27.059 -5163.1 -5.7259 - - 482.94 795.03208 1-bromooctane C8H17Br 193.127 16.208 -2992.7 -2.6208 - - 350.49 665.09209 1-bromooctatriacontane C38H77Br 613.933 13.758 -3088.6 -2.4289 - - 708.9 1070210 1-bromopentacosane C25H51Br 431.584 22.006 -4922.7 -4.2764 - - 638.56 869.43211 1-bromopentadecane C15H31Br 291.315 22.295 -4426.7 -4.3163 - - 449.68 762.51212 2-bromopentane C5H11Br 151.046 28.486 -3227.9 -6.6909 - - 313.04 585.36213 1-bromopentane C5H11Br 151.046 955.29 -26563 -390.56 3.8087E-01 -1.3843E-04 314.15 564.76214 1-bromopentatriacontane C35H71Br 571.853 15.742 -3593.6 -2.8689 - - 705.65 1010.9215 2-bromopropane C3H7Br 122.993 31.303 -2492.4 -8.4645 1.6459E-10 3.7859E-06 184.15 532216 1-bromopropane C3H7Br 122.993 -9.0284 -1891.6 9.691 -2.7013E-02 1.7877E-05 163.15 544217 1-bromotetracontane C40H81Br 641.987 12.531 -2765.5 -2.1565 - - 707.68 1115.1


218 1-bromotetracosane C24H49Br 417.557 22.333 -4967.3 -4.3459 - - 631.93 858.84219 1-bromotetradecane C14H29Br 277.288 21.444 -4233.5 -4.0768 - - 437.44 750.56220 1-bromotetratriacontane C34H69Br 557.826 16.422 -3762.2 -3.0193 - - 703.42 993.37221 p -bromotoluene C7H7Br 171.037 12.821 -2656.8 -1.4314 -8.9677E-04 3.9733E-07 299.95 699222 1-bromo-trans-2-butene C4H7Br 135.004 28.703 -3143.1 -6.7875 - - 302.61 581.68223 2-bromo-trans-2-butene C4H7Br 135.004 28.408 -3038.9 -6.7301 - - 294.71 571.87224 2-bromo-trans-2-pentene C5H9Br 149.03 28.481 -3180 -6.7077 - - 308.55 584.62225 1-bromo-trans-2-pentene C5H9Br 149.03 28.817 -3303 -6.7743 - - 317.95 597.03226 3-bromo-trans-2-pentene C5H9Br 149.03 28.437 -3161.6 -6.6985 - - 306.94 581.59227 4-bromo-trans-2-pentene C5H9Br 149.03 28.572 -3218.7 -6.728 - - 312.12 592.38228 5-bromo-trans-2-pentene C5H9Br 149.03 28.859 -3321.5 -6.783 - - 319.57 600.04229 1-bromotriacontane C30H61Br 501.718 19.45 -4432.7 -3.7157 - - 665.68 933.17230 bromotrichloromethane CBrCl3 198.273 -4.3224 -1841.7 6.1642 -1.2539E-02 6.4762E-06 252.15 606231 1-bromotricosane C23H47Br 403.53 22.608 -4987.8 -4.4059 - - 624.13 847.76232 1-bromotridecane C13H27Br 263.261 20.062 -3994.3 -3.6747 - - 424.73 739.06233 bromotrifluoroethylene C2BrF3 160.922 -3.4016 -1324.2 6.2543 -1.8654E-02 1.3759E-05 173 432234 bromotrifluoromethane CBrF3 148.911 25.14 -1466.6 -6.7461 -1.6045E-10 6.2569E-06 105.15 340.15235 1-bromotritriacontane C33H67Br 543.799 17.099 -3928.4 -3.1684 - - 700.8 977.03236 1-bromoundecane C11H23Br 235.208 18.925 -3638.2 -3.3768 - - 397.77 713.07237 1,2-butadiene C4H6 54.092 21.107 -1799 -4.9387 -4.7821E-11 2.7787E-06 136.95 444238 butadiene (1,3 butadiene) C4H6 54.092 30.057 -1989.1 -8.2922 2.5664E-10 5.1334E-06 164.25 425.37239 butane C4H10 58.123 27.044 -1904.9 -7.1805 -6.6845E-11 4.2190E-06 134.86 425.18240 1,4-butanediol C4H10O2 90.122 22.455 -4202.3 -4.2015 -7.4539E-10 6.1761E-07 293.05 667241 1,3-butanediol C4H10O2 90.122 109.45 -7437.7 -36.627 1.4845E-02 -7.6634E-14 196.15 643242 1,2-butanediol C4H10O2 90.122 9.5884 -3101.7 -0.0094 - - 383.54 622.14243 sec -butanol C4H10O 74.123 49.448 -4248.7 -13.793 6.2736E-11 2.1988E-06 158.45 536.01244 tert -butanol C4H10O 74.123 71.818 -4996.6 -21.805 1.9238E-08 5.8247E-06 298.97 506.2245 butanol C4H10O 74.123 39.667 -4001.7 -10.295 -3.2572E-10 8.6672E-07 183.85 562.93246 trans -2-butene C4H8 56.108 43.094 -2245.8 -14.152 9.0594E-03 -1.9908E-13 167.62 428.63247 cis -2-butene C4H8 56.108 31.555 -2105.5 -8.7864 -1.0602E-10 5.0886E-06 134.26 435.58248 1-butene C4H8 56.108 27.312 -1923.5 -7.2064 7.4852E-12 3.6481E-06 87.8 419.59249 trans -2-butene-1,4-diol C4H8O2 88.106 69.351 -5922 -21.957 9.0107E-03 -1.2354E-12 300.45 681250 cis -2-butene-1,4-diol C4H8O2 88.106 92.847 -7435.1 -28.62 3.2422E-09 8.1439E-06 284.15 677.88251 cis -2-butenoic acid C4H6O2 86.09 -13.877 -3035 12.204 -2.4859E-02 1.1689E-05 288.65 647252 trans -2-butenoic acid C4H6O2 86.09 45.934 -4734.7 -12.459 3.1515E-09 2.0192E-06 344.55 666253 trans -(1-butenyl)benzene C10H12 132.205 19.514 -3123 -3.7453 - - 371.23 692.76254 cis -(1-butenyl)benzene C10H12 132.205 19.405 -3053.2 -3.7217 - - 363.56 678.55255 2-butoxyethanol C6H14O2 118.176 -39.373 -3005.8 25.696 -5.7339E-02 3.2713E-05 203.15 600256 butyl acetate C6H12O2 116.16 22.978 -2925.6 -4.9084 - - 199.65 579.65257 sec -butyl acetate C6H12O2 116.16 11.362 -2544.5 0.2523 -8.6981E-03 5.5066E-06 174.15 561258 tert -butyl acetate C6H12O2 116.16 -28.082 -1574.4 17.253 -3.0433E-02 1.5894E-05 283.15 545259 butyl acrylate C7H12O2 128.171 37.571 -3355.4 -10.814 3.9510E-03 2.3590E-14 208.55 598260 butyl benzoate C11H14O2 178.231 7.6313 -3550.9 2.0943 -9.2518E-03 4.3287E-06 251.65 724261 tert -butyl butanoate C8H16O2 144.214 27.876 -3328.2 -6.4555 - - 327.51 574262 butyl butanoate C8H16O2 144.214 13.345 -3274.2 0.3358 -1.1943E-02 7.0298E-06 181.15 616263 sec -butyl butanoate C8H16O2 144.214 28.419 -3508.4 -6.5762 - - 341.13 596264 butyl decyl sulfide C14H30S 230.458 7.7864 -3230.1 0 - - 442.66 762.23265 butyl dodecyl sulfide C16H34S 258.512 7.751 -3485.9 0 - - 458.16 787.27266 tert -butyl formate C5H10O2 102.133 27.056 -2828.7 -6.3606 - - 283.44 533267 butyl formate C5H10O2 102.133 20.457 -2558.9 -4.2259 7.1544E-11 4.8667E-07 181.25 559268 sec -butyl formate C5H10O2 102.133 26.111 -2831.5 -6.0307 - - 271.33 547269 sec -butyl glycolate C6H12O3 132.159 83.612 -4881.9 -29.906 2.4934E-02 -8.7092E-06 301.45 450.65270 butyl heptyl sulfide C11H24S 188.378 8.1881 -2999.6 0 - - 415.66 717.91271 butyl hexadecyl sulfide C20H42S 314.619 7.7072 -3982.9 0 - - 484.66 832.33272 butyl hexyl sulfide C10H22S 174.351 8.4891 -2947.9 0 - - 405.66 701.03273 butyl isocyanate C5H9NO 99.133 6.0766 -2657.5 3.1413 -1.5075E-02 9.0562E-06 193 568274 sec -butyl isocyanide C5H9N 83.133 28.121 -3164.1 -6.5838 - - 308.54 565.89275 butyl isocyanide C5H9N 83.133 28.522 -3306.9 -6.6647 - - 319.38 579.93276 tert -butyl isocyanide C5H9N 83.133 27.396 -2926.7 -6.4365 - - 290.88 544.72277 butyl mercaptan C4H10S 90.189 36.267 -3045.2 -9.9743 -9.1432E-11 3.2087E-06 157.46 569278 sec -butyl mercaptan C4H10S 90.189 10.02 -2321.8 1.105 -1.3014E-02 9.2202E-06 133.02 554279 tert -butyl mercaptan C4H10S 90.189 32.909 -2625 -8.9422 -1.0585E-10 3.1646E-06 274.26 530280 butyl methacrylate C8H14O2 142.198 24.931 -3300.9 -5.4766 - - 223 616281 butyl nonanoate C13H26O2 214.348 6.5223 -4475.9 5.0441 -2.2415E-02 1.1463E-05 235.15 652282 butyl nonyl sulfide C13H28S 216.431 7.7871 -3100.4 0 - - 434.16 748.42283 butyl octyl sulfide C12H26S 202.404 7.8949 -3014.7 0 - - 425.16 733.68284 butyl pentadecyl sulfide C19H40S 300.593 7.7216 -3869.4 0 - - 478.66 821.75285 butyl pentyl sulfide C9H20S 160.324 8.1071 -2608.9 0 - - 394.66 681.56286 tert -butyl propanoate C7H14O2 130.187 30.295 -3771.2 -6.9978 - - 339.51 557287 sec -butyl propanoate C7H14O2 130.187 29.267 -3597.8 -6.7796 - - 337.96 579288 butyl propanoate C7H14O2 130.187 23.708 -3157.1 -5.0728 - - 183.63 594289 butyl stearate C22H44O2 340.59 -0.7975 -5918.2 8.9492 -2.5746E-02 1.0847E-05 299.45 764290 butyl tetradecyl sulfide C18H38S 286.566 7.74 -3750.6 0 - - 472.16 810.53


291 butyl tridecyl sulfide C17H36S 272.539 7.7405 -3615.4 0 - - 465.16 798.63292 butyl undecyl sulfide C15H32S 244.485 7.7627 -3341.1 0 - - 450.66 775.15293 butyl valerate C9H18O2 158.241 16.698 -3406.4 -1.5457 -6.8086E-03 3.9686E-06 180.35 629294 butyl vinyl ether C6H12O 100.161 3.5099 -2411.1 4.2976 -1.8090E-02 1.1571E-05 181.15 536295 2-butyl-[1,2,3,4-tetrahydronaphthalene] C14H20 188.313 19.885 -3733 -3.7338 - - 496.59 764.18296 1-butyl-[1,2,3,4-tetrahydronaphthalene] C14H20 188.313 19.84 -3694.2 -3.7248 - - 491.75 756.75297 tert -butylamine C4H11N 73.138 24.163 -2150.5 -6.0687 2.1369E-03 -9.2692E-14 206.19 483.9298 sec -butylamine C4H11N 73.138 6.5307 -2059.6 2.2551 -1.2393E-02 8.3513E-06 168.65 514.3299 butylamine C4H11N 73.138 25.071 -2570.1 -5.8985 7.9399E-10 1.1920E-06 224.05 531.9300 tert -butylbenzene C10H14 134.221 41.452 -3902.7 -11.41 2.4230E-10 2.2517E-06 215.27 660301 sec -butylbenzene C10H14 134.221 61.59 -4509.3 -19.522 6.9865E-03 7.8205E-14 197.72 664.54302 butylbenzene C10H14 134.221 49.969 -4398.1 -14.352 4.2054E-11 3.4379E-06 185.3 660.55303 butylcyclohexane C10H20 140.269 33.634 -3647.9 -8.6428 -9.6941E-11 1.1897E-06 198.42 667304 tert -butylcyclopentane C9H18 126.242 18.73 -2638.5 -3.6385 - - 303.28 622.56305 butylcyclopentane C9H18 126.242 63.593 -4322.6 -20.646 8.7543E-03 -2.7299E-07 314.15 625.05306 sec -butylcyclopentane C9H18 126.242 19.36 -2783.3 -3.7889 - - 312.48 626.59307 1-butylcyclopentene C9H16 124.226 18.896 -2788 -3.6157 - - 336.66 626.53308 tert -butylformamide C5H11NO 101.149 -7.8846 -3020.6 9.0045 -1.8723E-02 8.4726E-06 289.15 692309 1-butylnaphthalene C14H16 184.281 49.769 -5518.1 -13.708 1.2616E-10 1.9679E-06 253.43 792310 2-butylnaphthalene C14H16 184.281 13.63 -3300.9 -1.7737 - - 412.15 780.96311 4-butylphenol C10H14O 150.221 27.027 -4248.7 -5.8867 - - 433.25 743.65312 2-butylphenol C10H14O 150.221 27.973 -4161.9 -6.2136 - - 416.24 713.69313 3-butylphenol C10H14O 150.221 27.07 -4244.5 -5.9015 - - 432.44 742.23314 2-butyne-1,4-diol C4H6O2 86.09 -32.503 -4728.5 22.569 -4.1243E-02 1.7537E-05 331 695315 butyraldehyde C4H8O 72.107 66.841 -3678.4 -22.609 1.1697E-02 2.9647E-13 176.75 525316 butyric acid C4H8O2 88.106 8.0847 -3321.9 2.4312 -1.1734E-02 5.7992E-06 267.95 628317 butyric anhydride C8H14O3 158.197 111.92 -6758.9 -38.201 1.5853E-02 3.1976E-13 199.85 639318 butyronitrile C4H7N 69.107 4.878 -2550.5 3.6306 -1.6630E-02 1.0604E-05 161.25 582.25319 camphene C10H16 136.237 32.915 -3318.3 -8.6235 -1.4100E-09 1.9327E-06 320.15 638320 camphor C10H16O 152.236 115.67 -7153.7 -39.077 1.4335E-02 -6.1661E-11 453.25 709321 carbon dioxide CO2 44.01 35.017 -1511.9 -11.334 9.3368E-03 1.7136E-09 216.58 304.19322 carbon disulfide CS2 76.143 25.148 -2043.9 -6.7794 3.4828E-03 -1.0105E-14 161.58 552323 carbon monoxide CO 28.01 51.814 -788.24 -22.734 5.1225E-02 6.1896E-11 68.15 132.92324 carbon tetrabromide CBr4 331.627 5.7371 -2326.2 0.8148 - - 364.15 724.91325 carbon tetrachloride CCl4 153.821 31.941 -2661.4 -8.5763 -6.7136E-10 2.9732E-06 250.33 556.35326 carbon tetrafluoride CF4 88.005 -19.086 -576.12 16.125 -7.7262E-02 1.0889E-04 89.56 227.5327 carbon tetraiodide CI4 519.629 32.287 -5072.7 -7.5151 - - 474.03 961.09328 carbonyl fluoride CF2O 66.007 -71.02 -371.23 41.621 -1.2131E-01 1.1355E-04 161.89 297329 carbonyl sulfide COS 60.076 36.856 -1718.7 -12.036 8.9612E-03 -1.1127E-13 134.35 378.8330 2-chloro-1,1,1,2-tetrafluoroethane C2HClF4 136.476 16.698 -1629.7 -3.1352 - - 257.74 395.85331 2-chloro-1,1,1-trifluoroethane C2H2ClF3 118.486 8.0192 -1297.8 -0.2008 - - 240.59 432.17332 1-chloro-1,1,2,2-tetrafluoroethane C2HClF4 136.476 13.583 -1475.7 -2.0918 - - 257.74 400333 1-chloro-1,1,2-trifluoroethane C2H2ClF3 118.486 25.317 -2150.9 -6.0081 - - 240.59 428.95334 1-chloro-1,1-difluoroethane C2H3ClF2 100.495 12.397 -1349.4 -1.8528 -3.2595E-11 1.3316E-06 142.35 410.2335 2-chloro-1,1-difluoroethane C2H3ClF2 100.495 11.008 -1605.3 -1.1728 - - 227.12 477.91336 2-chloro-1,1-difluoroethylene C2HClF2 98.479 4.0143 -1442 3.2509 -1.6543E-02 1.4174E-05 134.65 400.55337 1-chloro-1,2,2-trifluoroethane C2H2ClF3 118.486 25.5 -2190.6 -6.0425 - - 222.69 428.68338 1-chloro-1,2-difluoroethane C2H3ClF2 100.495 25.634 -2202.1 -6.0893 - - 223.54 435.18339 4-chloro-1-butene C4H7Cl 90.552 27.164 -2762.5 -6.4262 - - 276.29 535.14340 cis -1-chloro-1-butene C4H7Cl 90.552 26.909 -2665.7 -6.3745 - - 267.75 521.07341 2-chloro-1-butene C4H7Cl 90.552 26.695 -2607.5 -6.3284 - - 263.41 515.18342 3-chloro-1-butene C4H7Cl 90.552 26.834 -2654.6 -6.3612 - - 267.76 524.61343 trans -1-chloro-1-butene C4H7Cl 90.552 27.026 -2706.9 -6.4004 - - 271.45 528.19344 cis -1-chloro-1-decene C10H19Cl 174.713 29.051 -4081.2 -6.657 - - 397.33 682.53345 trans -1-chloro-1-decene C10H19Cl 174.713 29.051 -4081.2 -6.657 - - 397.33 682.53346 cis -1-chloro-1-dodecene C12H23Cl 202.767 29.543 -4464 -6.7181 - - 430.46 716.62347 trans -1-chloro-1-dodecene C12H23Cl 202.767 29.543 -4464 -6.7181 - - 430.46 716.62348 trans -1-chloro-1-eicosene C20H39Cl 314.982 30.278 -5512.2 -6.7435 - - 527.92 815.57349 cis -1-chloro-1-eicosene C20H39Cl 314.982 30.278 -5512.2 -6.7435 - - 527.92 815.57350 1-chloro-1-fluoroethane C2H4ClF 82.505 10.926 -1482.7 -1.1864 - - 212.12 458.07351 cis -1-chloro-1-heptadecene C17H33Cl 272.902 30.319 -5228.4 -6.7969 - - 497.34 782.44352 trans -1-chloro-1-heptadecene C17H33Cl 272.902 30.319 -5228.4 -6.7969 - - 497.34 782.44353 cis -1-chloro-1-heptene C7H13Cl 132.633 28.126 -3414 -6.5399 - - 337.57 613.52354 trans -1-chloro-1-heptene C7H13Cl 132.633 28.126 -3414 -6.5399 - - 337.57 613.52355 cis -1-chloro-1-hexadecene C16H31Cl 258.875 30.238 -5104.8 -6.7951 - - 485.94 771.23356 trans -1-chloro-1-hexadecene C16H31Cl 258.875 30.238 -5104.8 -6.7951 - - 485.94 771.23357 cis -1-chloro-1-hexene C6H11Cl 118.606 27.737 -3161.3 -6.4876 - - 314.31 583.61358 trans -1-chloro-1-hexene C6H11Cl 118.606 27.737 -3161.3 -6.4876 - - 314.31 583.61359 trans -1-chloro-1-nonadecene C19H37Cl 300.955 30.351 -5438.6 -6.7735 - - 518.78 805.2360 cis -1-chloro-1-nonadecene C19H37Cl 300.955 30.351 -5438.6 -6.7735 - - 518.78 805.2361 cis -1-chloro-1-nonene C9H17Cl 160.686 28.778 -3875.7 -6.6234 - - 379.21 662.93362 trans -1-chloro-1-nonene C9H17Cl 160.686 28.778 -3875.7 -6.6234 - - 379.21 662.93363 cis -1-chloro-1-octadecene C18H35Cl 286.928 30.362 -5343.3 -6.7909 - - 508.57 794.17


364 trans -1-chloro-1-octadecene C18H35Cl 286.928 30.362 -5343.3 -6.7909 - - 508.57 794.17365 trans -1-chloro-1-octene C8H15Cl 146.66 28.477 -3656 -6.5859 - - 359.55 640.48366 cis -1-chloro-1-octene C8H15Cl 146.66 28.477 -3656 -6.5859 - - 359.55 640.48367 cis -1-chloro-1-pentadecene C15H29Cl 244.848 30.103 -4956.5 -6.7829 - - 472.79 757.95368 trans -1-chloro-1-pentadecene C15H29Cl 244.848 30.103 -4956.5 -6.7829 - - 472.79 757.95369 5-chloro-1-pentene C5H9Cl 104.579 27.571 -3010 -6.4799 - - 299.62 566.62370 trans -1-chloro-1-pentene C5H9Cl 104.579 27.242 -2876.6 -6.4133 - - 287.85 546.85371 4-chloro-1-pentene C5H9Cl 104.579 27.337 -2934.3 -6.4354 - - 294.24 562.47372 cis -1-chloro-1-pentene C5H9Cl 104.579 27.242 -2876.6 -6.4133 - - 287.85 546.85373 3-chloro-1-pentene C5H9Cl 104.579 27.247 -2898.9 -6.4161 - - 291.03 556.39374 2-chloro-1-pentene C5H9Cl 104.579 27.139 -2856.9 -6.3914 - - 287.09 547.93375 2-chloro-1-propene C3H5Cl 76.525 7.2269 -1615.9 1.3121 -9.3181E-03 7.1679E-06 135.75 478376 trans -1-chloro-1-propene C3H5Cl 76.525 26.538 -2448.8 -6.3285 - - 246.86 492.86377 cis -1-chloro-1-propene C3H5Cl 76.525 26.403 -2407.4 -6.2977 - - 243.16 485.56378 3-chloro-1-propene C3H5Cl 76.525 8.6085 -1751.2 0.6079 -7.1675E-03 5.2228E-06 138.65 514.15379 cis -1-chloro-1-tetradecene C14H27Cl 230.821 29.943 -4803.5 -6.766 - - 459.54 745.1380 trans -1-chloro-1-tetradecene C14H27Cl 230.821 29.943 -4803.5 -6.766 - - 459.54 745.1381 trans -1-chloro-1-tridecene C13H25Cl 216.794 29.755 -4638.8 -6.744 - - 445.42 731.35382 cis -1-chloro-1-tridecene C13H25Cl 216.794 29.755 -4638.8 -6.744 - - 445.42 731.35383 cis -1-chloro-1-undecene C11H21Cl 188.74 29.312 -4280.7 -6.6897 - - 414.69 700.84384 trans -1-chloro-1-undecene C11H21Cl 188.74 29.312 -4280.7 -6.6897 - - 414.69 700.84385 1-chloro-2,2-dimethylbutane C6H13Cl 120.622 27.207 -3050.5 -6.3705 - - 309.2 583.68386 1-chloro-2,2-dimethylpropane C5H11Cl 106.595 26.729 -2774.4 -6.3007 - - 282.96 546.97387 2-chloro-2,3-dimethylbutane C6H13Cl 120.622 27 -2984.1 -6.3315 - - 304.6 581.14388 1-chloro-2,3-dimethylbutane C6H13Cl 120.622 27.451 -3122.5 -6.419 - - 313.9 586.34389 1-chloro-2,4-dinitrobenzene C6H3ClN2O4 202.554 -3.2922 -4851.7 8.2836 -1.8820E-02 7.3627E-06 326.55 813.77390 3-chloro-2-ethyl-1-propene C5H9Cl 104.579 27.185 -2874.7 -6.4014 - - 288.69 550.96391 1-chloro-2-ethylbutane C6H13Cl 120.622 27.651 -3183.1 -6.4572 - - 317.73 587.51392 1-chloro-2-fluoroethane C2H4ClF 82.505 28.028 -2670.9 -6.7469 - - 250.34 511393 trans -1-chloro-2-methyl-1-butene C5H9Cl 104.579 27.186 -2871.1 -6.4059 - - 288.57 553.1394 cis -1-chloro-2-methyl-1-butene C5H9Cl 104.579 27.186 -2871.1 -6.4059 - - 288.57 553.1395 4-chloro-2-methyl-1-butene C5H9Cl 104.579 27.455 -2981.2 -6.4591 - - 298.32 569.17396 3-chloro-2-methyl-1-butene C5H9Cl 104.579 27.178 -2887.2 -6.4059 - - 291.19 561.72397 1-chloro-2-methyl-1-propene C4H7Cl 90.552 26.952 -2690.5 -6.3904 - - 271.01 532.31398 3-chloro-2-methyl-1-propene C4H7Cl 90.552 27.043 -2729.5 -6.4055 - - 274.41 536.47399 2-chloro-2-methylbutane C5H11Cl 106.595 -77.56 -273.52 37.92 -5.2500E-02 2.4568E-05 280.15 548.97400 1-chloro-2-methylbutane C5H11Cl 106.595 15.739 -2225.6 -2.6831 - - 278.03 561.92401 1-chloro-2-methyl-cis-2-butene C5H9Cl 104.579 27.586 -3030.6 -6.4911 - - 303.01 580.52402 3-chloro-2-methylpentane C6H13Cl 120.622 27.242 -3033.4 -6.375 - - 305.77 571.28403 2-chloro-2-methylpentane C6H13Cl 120.622 27.093 -3002.6 -6.3466 - - 304.8 575.46404 1-chloro-2-methylpentane C6H13Cl 120.622 27.529 -3130 -6.4317 - - 312.92 578.68405 1-chloro-2-methylpropane C4H9Cl 92.568 26.834 -2693.2 -6.3451 - - 271.69 526.21406 2-chloro-2-methylpropane C4H9Cl 92.568 -15.963 -1329.6 11.483 -2.2322E-02 1.2859E-05 247.75 507407 1-chloro-2-methyl-trans-2-butene C5H9Cl 104.579 27.521 -3004 -6.4774 - - 300.6 575.95408 2-chloro-3,3-dimethylbutane C6H13Cl 120.622 26.979 -2975.4 -6.3272 - - 303.8 579.63409 1-chloro-3,3-dimethylbutane C6H13Cl 120.622 27.207 -3050.5 -6.3705 - - 309.2 583.68410 3-chloro-3-methyl-1-butene C5H9Cl 104.579 26.739 -2740.3 -6.3183 - - 279.47 546.4411 trans -1-chloro-3-methyl-1-butene C5H9Cl 104.579 27.249 -2895.3 -6.4208 - - 290.91 558.56412 cis -1-chloro-3-methyl-1-butene C5H9Cl 104.579 27.249 -2895.3 -6.4208 - - 290.91 558.56413 2-chloro-3-methyl-1-butene C5H9Cl 104.579 27.091 -2853.8 -6.3874 - - 288.15 555.9414 4-chloro-3-methyl-1-butene C5H9Cl 104.579 27.224 -2890 -6.4112 - - 290.23 554.87415 2-chloro-3-methyl-2-butene C5H9Cl 104.579 27.192 -2887.9 -6.4118 - - 291.3 563.35416 1-chloro-3-methyl-2-butene C5H9Cl 104.579 27.629 -3048.4 -6.5001 - - 304.62 583.57417 2-chloro-3-methylbutane C5H11Cl 106.595 27.047 -2873.3 -6.3643 - - 290.39 555.08418 1-chloro-3-methylbutane C5H11Cl 106.595 223.05 -7340.3 -88.795 8.6724E-02 -3.2149E-05 312.15 558.87419 2-chloro-3-methylpentane C6H13Cl 120.622 27.136 -2989.5 -6.3525 - - 301.76 563.86420 3-chloro-3-methylpentane C6H13Cl 120.622 27.187 -3041.8 -6.3662 - - 308.4 582.19421 1-chloro-3-methylpentane C6H13Cl 120.622 27.711 -3209.6 -6.4697 - - 320.14 591.93422 4-chloro-3-nitrobenzotrifluoride C7H3ClF3NO2 225.555 -9.238 -3477.8 10.265 -2.2184E-02 1.0033E-05 293.15 686423 2-chloro-4-methylpentane C6H13Cl 120.622 27.266 -3043.5 -6.38 - - 306.69 572.99424 1-chloro-4-methylpentane C6H13Cl 120.622 27.631 -3174.2 -6.453 - - 316.93 586.04425 chloroacetaldehyde C2H3ClO 78.498 -31.327 -1493.8 18.61 -3.1242E-02 1.5886E-05 293 555426 chloroacetic acid C2H3ClO2 94.497 42.673 -4597 -11.348 -2.8515E-10 1.7995E-06 333.15 686427 chloroacetyl chloride C2H2Cl2O 112.942 65.286 -4128.8 -21.342 9.2900E-03 -9.9800E-13 251.15 581428 o -chloroaniline C6H6ClN 127.573 90.649 -6041 -30.118 1.1564E-02 4.8388E-13 271.05 722429 m -chloroaniline C6H6ClN 127.573 65.603 -5377.9 -20.518 6.7867E-03 2.1167E-13 262.75 751430 p -chloroaniline C6H6ClN 127.573 -15.326 -2859.2 11.527 -1.8071E-02 7.2359E-06 343.05 754431 chlorobenzene C6H5Cl 112.558 19.434 -2580.1 -3.9391 -4.4005E-11 4.9583E-07 227.95 632.35432 o -chlorobenzoic acid C7H5ClO2 156.568 -42.985 -3186.7 23.694 -3.0284E-02 1.0828E-05 415.15 792433 p -chlorobenzotrifluoride C7H4ClF3 180.557 -2.8084 -2466.7 6.5704 -1.7128E-02 9.1387E-06 237.15 601434 m -chlorobenzoyl chloride C7H4Cl2O 175.013 33.287 -3898.2 -8.7948 2.3275E-03 -1.9629E-13 280 724435 1-chlorobutane C4H9Cl 92.568 35.781 -2863.2 -9.8957 5.1598E-11 3.5488E-06 150.05 537436 2-chlorobutane C4H9Cl 92.568 28.299 -2435.3 -7.359 -1.3048E-11 3.0834E-06 141.85 520.6


437 chlorofluoromethane CH2ClF 68.478 455.68 -9430.6 -199.47 2.9158E-01 -1.5799E-04 218.15 424.91438 chloroform CHCl3 119.376 18.325 -2181.4 -3.5335 - - 209.63 536.4439 1-chloroheneicosane C21H43Cl 331.025 31.089 -5562.1 -7.0071 - - 568.34 810.87440 1-chlorohentriacontane C31H63Cl 471.294 28.011 -5146 -6.3524 - - 659.81 930.73441 1-chloroheptacosane C27H55Cl 415.186 31.313 -5671.7 -7.1846 - - 609.68 877.97442 1-chloroheptadecane C17H35Cl 274.917 25.785 -4789.5 -5.4143 - - 472.97 773.57443 1-chloroheptane C7H15Cl 134.649 18.335 -2809 -3.4035 - - 326.54 621.08444 1-chloroheptatriacontane C37H75Cl 555.455 23.265 -4186.2 -5.2087 - - 670.81 1032.4445 1-chlorohexacosane C26H53Cl 401.159 31.549 -5713.2 -7.2253 - - 604.4 865.98446 1-chlorohexadecane C16H33Cl 260.891 26.892 -4787 -5.7704 - - 463.25 762.66447 3-chlorohexane C6H13Cl 120.622 27.591 -3156.5 -6.4445 - - 315.33 583.1448 2-chlorohexane C6H13Cl 120.622 27.611 -3165.4 -6.4488 - - 316.13 584.57449 1-chlorohexane C6H13Cl 120.622 17.634 -2588.4 -3.222 - - 306.45 596.19450 1-chlorohexatriacontane C36H73Cl 541.428 24.123 -4358.3 -5.4203 - - 670.14 1012.6451 1-chloronaphthalene C10H7Cl 162.618 93.776 -6652.1 -30.859 1.0748E-02 -3.2318E-14 269.15 785452 p -chloronitrobenzene C6H4ClNO2 157.556 -21.44 -3010.3 14.461 -2.2062E-02 8.7001E-06 356.65 751453 o -chloronitrobenzene C6H4ClNO2 157.556 -3.5744 -3587.1 7.3361 -1.6133E-02 6.7639E-06 306.15 757454 m -chloronitrobenzene C6H4ClNO2 157.556 -10.55 -3288.5 10.124 -1.8725E-02 7.7944E-06 317.65 742455 1-chlorononacosane C29H59Cl 443.24 30.543 -5522.4 -7.0256 - - 618.14 903.2456 1-chlorononadecane C19H39Cl 302.971 33.364 -5654.8 -7.7024 - - 494.44 792.26457 1-chlorononane C9H19Cl 162.702 20.395 -3282.6 -3.9751 - - 362.99 661.88458 1-chlorononatriacontane C39H79Cl 583.509 21.596 -3840.7 -4.7976 - - 669.31 1073.6459 1-chlorooctacosane C28H57Cl 429.213 30.961 -5608.5 -7.1128 - - 614.54 890.78460 1-chlorooctadecane C18H37Cl 288.944 31.411 -5394.8 -7.1177 - - 485.26 783.25461 1-chlorooctane C8H17Cl 148.675 19.583 -3062.2 -3.7584 - - 345.36 642.41462 1-chlorooctatriacontane C38H77Cl 569.482 22.43 -4012.6 -5.0038 - - 670.26 1052.2463 1-chloropentacosane C25H51Cl 387.132 31.663 -5732.1 -7.2334 - - 598.73 854.75464 1-chloropentadecane C15H31Cl 246.864 25.223 -4522.4 -5.2807 - - 450.83 750.73465 chloropentafluoroethane C2ClF5 154.467 -12.058 -1015.4 10.548 -3.0256E-02 2.4967E-05 173.71 353.15466 3-chloropentane C5H11Cl 106.595 27.259 -2939.3 -6.4043 - - 294.96 557.79467 2-chloropentane C5H11Cl 106.595 16.229 -2233.4 -2.8454 - - 275.38 555.88468 1-chloropentane C5H11Cl 106.595 -4.4886 -2260.4 7.8088 -2.3675E-02 1.4884E-05 174.15 568469 1-chloropentatriacontane C35H71Cl 527.401 24.968 -4528.6 -5.6267 - - 669.06 994.2470 m -chlorophenol C6H5ClO 128.558 21.635 -3235.3 -4.6016 -1.9099E-10 1.0770E-06 306 729471 o -chlorophenol C6H5ClO 128.558 18.263 -2652 -3.6728 8.3047E-10 1.3841E-06 282 675472 p -chlorophenol C6H5ClO 128.558 -9.8143 -2517.7 8.3886 -1.2250E-02 5.1440E-06 316 738473 chloroprene C4H5Cl 88.536 8.9353 -1917.6 0.7384 -8.4743E-03 6.0224E-06 143.15 525474 2-chloropropane C3H7Cl 78.541 115.13 -4627.8 -42.197 2.5260E-02 -9.8906E-13 155.97 489475 1-chloropropane C3H7Cl 78.541 32.332 -2485 -8.8052 8.9119E-11 3.6803E-06 150.35 503.15476 1-chlorotetracontane C40H81Cl 597.536 20.769 -3671.8 -4.5921 - - 667.98 1096.5477 1-chlorotetracosane C24H49Cl 373.106 31.695 -5724.5 -7.2226 - - 591.84 843.04478 1-chlorotetradecane C14H29Cl 232.837 23.839 -4280 -4.88 - - 437.99 738.54479 1-chlorotetratriacontane C34H69Cl 513.374 25.787 -4695 -5.825 - - 667.57 976.98480 p -chlorotoluene C7H7Cl 126.585 61.89 -4376 -19.84 7.7991E-03 1.0781E-13 280.65 660481 m -chlorotoluene C7H7Cl 126.585 17.123 -2721.5 -3.0288 - - 326.59 660.18482 o -chlorotoluene C7H7Cl 126.585 33.279 -3409.9 -8.6743 6.1874E-10 1.8987E-06 236.65 656483 2-chloro-trans-2-butene C4H7Cl 90.552 26.813 -2641.5 -6.3595 - - 266.6 523.73484 1-chloro-trans-2-butene C4H7Cl 90.552 27.441 -2859.1 -6.491 - - 285.11 554.5485 4-chloro-trans-2-pentene C5H9Cl 104.579 27.339 -2930.7 -6.44 - - 294.12 564.66486 2-chloro-trans-2-pentene C5H9Cl 104.579 27.232 -2888.8 -6.4157 - - 290.18 556.15487 1-chloro-trans-2-pentene C5H9Cl 104.579 27.722 -3068.5 -6.5157 - - 305.12 579.36488 5-chloro-trans-2-pentene C5H9Cl 104.579 27.679 -3050.6 -6.5067 - - 303.51 576.34489 3-chloro-trans-2-pentene C5H9Cl 104.579 27.186 -2871.1 -6.4059 - - 288.57 553.1490 1-chlorotriacontane C30H61Cl 457.267 30.027 -5418.3 -6.9114 - - 621.3 916.5491 1-chlorotricosane C23H47Cl 359.079 31.601 -5693.8 -7.1783 - - 584.6 832.05492 1-chlorotridecane C13H27Cl 218.81 22.815 -4058.3 -4.5928 - - 423.98 724.59493 chlorotrifluoroethylene C2ClF3 116.47 81.173 -2915.2 -30.175 2.3253E-02 1.1177E-13 115 379.15494 chlorotrifluoromethane CClF3 104.459 6.4418 -1002.8 1.6554 -1.4218E-02 1.6777E-05 92.15 301.96495 1-chlorotritriacontane C33H67Cl 499.347 26.569 -4855.4 -6.0123 - - 665.67 960.92496 1-chloroundecane C11H23Cl 190.756 21.223 -3652.6 -4.1614 - - 395.32 696.43497 chrysene C18H12 228.293 -50.157 -3438.1 25.178 -2.4620E-02 7.0144E-06 531.15 979498 citraconic acid C5H6O4 130.1 -11.673 -5494 12.578 -2.4297E-02 9.0728E-06 356.15 829499 citric acid C6H8O7 192.125 -75.583 -7182.2 42.237 -5.8401E-02 2.0221E-05 426.15 822500 m -cresol C7H8O 108.14 105.53 -6974.8 -35.083 1.2508E-02 -2.4317E-12 285.39 705.85501 p -cresol C7H8O 108.14 122.9 -7617.5 -41.637 1.5709E-02 -8.9199E-13 307.93 704.65502 o -cresol C7H8O 108.14 89.459 -6048.9 -29.483 1.0936E-02 1.9933E-12 304.19 697.55503 trans -crotonaldehyde C4H6O 70.091 34.317 -3113.8 -9.1374 -4.2364E-10 2.5322E-06 196.65 571504 trans -crotonitrile C4H5N 67.091 43.45 -3269.9 -13.368 6.1392E-03 5.5131E-13 222 586505 cis -crotonitrile C4H5N 67.091 -4.2755 -2010 6.6525 -1.6048E-02 9.5110E-06 200.55 568506 cumene C9H12 120.194 -0.9234 -2955.8 7.1685 -2.5369E-02 1.4858E-05 177.14 631.15507 cumene hydroperoxide C9H12O2 152.193 110.88 -9774 -32.472 - - 264.26 605508 p -cumylphenol C15H16O 212.291 -6.519 -4545.1 9.0675 -1.7864E-02 6.7285E-06 346 834509 cyanogen C2N2 52.036 36.349 -2197.5 -10.483 9.3862E-08 6.6894E-06 245.25 400.15


510 cyanogen chloride CClN 61.471 -9.0499 -1283.2 8.2432 -1.6132E-02 9.6127E-06 266.65 449511 cyclobutane C4H8 56.108 26.544 -1978.3 -6.9448 2.5342E-10 3.8845E-06 182.48 459.93512 cyclobutene C4H6 54.092 68.114 -2636.4 -25.728 2.9287E-02 -1.2602E-05 196.15 446.33513 cyclodecane C10H20 140.269 18.026 -2961.6 -3.3295 - - 402.79 709514 cyclododecane C12H24 168.323 18.415 -3195.4 -3.4305 - - 433.71 747.23515 cycloeicosane C20H40 280.538 19.882 -3977.4 -3.7943 - - 526.31 842.81516 cycloheptadecane C17H34 238.457 19.406 -3721.8 -3.676 - - 496.56 815.06517 cycloheptane C7H14 98.188 54.086 -3610.9 -17.331 7.5272E-03 1.7553E-12 265.12 604.3518 1,3,5-cycloheptatriene C7H8 92.141 13.997 -2258.6 -2.0484 - - 273.15 593.9519 cyclohexadecane C16H32 224.43 19.229 -3627.7 -3.6322 - - 485.51 804.08520 1,3-cyclohexadiene C6H8 80.13 32.706 -2728.1 -8.8297 4.2152E-11 3.1600E-06 161 558521 cyclohexane C6H12 84.161 48.553 -3087.4 -15.521 7.3830E-03 6.3563E-12 279.69 553.54522 1,4-cyclohexanedicarboxylic acid C8H12O4 172.181 -154.14 -1101 67.478 -5.9160E-02 1.6947E-05 585.65 889523 cyclohexanol C6H12O 100.161 49.912 -4844.6 -13.711 3.5451E-09 1.5932E-06 296.6 625.15524 cyclohexanone C6H10O 98.145 14.659 -2613 -2.1598 - - 242 629.15525 cyclohexanone oxime C6H11NO 113.16 -30.243 -2487.5 17.987 -2.5651E-02 1.0303E-05 363.15 715526 cyclohexene C6H10 82.145 52.175 -3238 -16.878 8.0388E-03 1.3259E-13 169.67 560.4527 cyclohexyl isocyanate C7H11NO 125.171 12.026 -3471.7 1.2043 -1.3523E-02 7.6331E-06 193 633528 cyclohexyl peroxide C6H12O2 116.16 16.816 -4551.6 -0.0435 -1.2089E-02 5.8187E-06 253.15 685529 cyclohexylamine C6H13N 99.176 62.62 -4054.9 -20.524 9.2844E-03 -1.5497E-12 255.45 615530 cyclohexylbenzene C12H16 160.259 -14.061 -3513.8 12.631 -2.6285E-02 1.1568E-05 280.14 744531 cyclononadecane C19H38 266.511 19.733 -3896.9 -3.7571 - - 516.97 834.39532 cyclononane C9H18 126.242 17.767 -2810.2 -3.2633 - - 382.98 682533 cyclooctadecane C18H36 252.484 19.571 -3809.4 -3.7172 - - 506.76 824.69534 1,5-cyclooctadiene C8H12 108.183 4.4346 -2712.9 3.5539 -1.3761E-02 7.5139E-06 203.98 645535 cyclooctane C8H16 112.215 73.225 -4454.1 -24.825 1.3715E-02 -2.4083E-06 367.15 647.2536 1,3,5,7-cyclooctatetraene C8H8 104.152 19.951 -2748.7 -3.9821 - - 273.15 642.55537 cyclopentadecane C15H30 210.403 19.041 -3527.2 -3.5857 - - 473.61 791.72538 cyclopentadiene C5H6 66.103 -22.134 -1170.5 14.556 -3.0457E-02 1.9817E-05 188.15 507539 cyclopentane C5H10 70.134 29.155 -2351.2 -7.6965 -1.6212E-10 3.1250E-06 179.28 511.76540 cyclopentanethiol C5H10S 102.2 114.11 -5406.4 -41.699 3.0074E-02 -8.1552E-06 354.15 629541 cyclopentanone C5H8O 84.118 47.81 -3760.9 -13.972 -5.8657E-10 4.8771E-06 221.85 626542 cyclopentene C5H8 68.119 30.113 -2353.7 -8.0609 -5.7786E-11 3.4591E-06 138.13 507543 cyclopropane C3H6 42.081 37.818 -1866.1 -12.278 8.5712E-03 -2.9652E-13 145.59 397.91544 cyclotetradecane C14H28 196.376 18.841 -3420.4 -3.5364 - - 460.86 777.91545 cyclotridecane C13H26 182.349 18.638 -3314.3 -3.4858 - - 448.13 764.06546 cycloundecane C11H22 154.296 18.178 -3070.8 -3.3718 - - 418.44 728.78547 m -cymene C10H14 134.221 4.9207 -2923.5 3.4809 -1.3932E-02 7.4450E-06 209.44 657548 p -cymene C10H14 134.221 -5.5137 -3025.6 8.984 -2.5597E-02 1.3823E-05 205.25 653.15549 o -cymene C10H14 134.221 7.1102 -3002.9 2.5743 -1.2918E-02 6.9705E-06 201.64 662550 decafluorobutane C4F10 238.029 0.8538 -1623.8 5.4162 -2.4729E-02 2.0982E-05 144.95 386.35551 cis -decahydronaphthalene C10H18 138.253 45.634 -4210 -12.881 -7.8083E-11 2.8637E-06 230.2 702.25552 trans -decahydronaphthalene C10H18 138.253 76.1 -5030 -25.078 9.7608E-03 -2.5814E-13 242.79 687.05553 decanal C10H20O 156.268 82.506 -6393.7 -25.303 -1.9398E-09 6.3146E-06 267.15 657554 decane C10H22 142.285 26.512 -3358.4 -6.1174 -3.3225E-10 4.8554E-07 243.49 618.45555 1,2-decanediol C10H22O2 174.283 9.6797 -3748.3 -0.0083 - - 458.19 697.08556 1,3-decanediol C10H22O2 174.283 9.6793 -3822.8 -0.0081 - - 467.3 710.95557 1,4-decanediol C10H22O2 174.283 9.6785 -3965 -0.0078 - - 484.7 737.41558 1,10-decanediol C10H22O2 174.283 9.7342 -3908.4 -0.0081 - - 474.58 719.06559 decanenitrile C10H19N 153.268 30.104 -4428.3 -6.8725 - - 416.98 692.64560 2-decanethiol C10H22S 174.351 21.746 -3529.9 -4.3796 - - 372.04 690561 decanoic acid C10H20O2 172.268 196.12 -13955 -62.586 7.4527E-09 1.2291E-05 304.75 713562 1-decanol C10H22O 158.284 103.03 -8152.6 -31.641 -7.2300E-10 6.0332E-06 280.05 690563 2-decanol C10H22O 158.284 41.199 -5051.2 -10.412 - - 399.99 673.2564 3-decanol C10H22O 158.284 8.6456 -2774 -0.008 - - 388.1 632.85565 5-decanol C10H22O 158.284 8.646 -2723.2 -0.0082 - - 380.98 621.25566 4-decanol C10H22O 158.284 8.6456 -2774.9 -0.008 - - 388.22 633.05567 2-decanone C10H20O 156.268 22.287 -3555.5 -4.4892 - - 362.99 656.59568 1-decene C10H20 140.269 2.2678 -3124.4 5.432 -2.0137E-02 1.1221E-05 206.89 617.05569 decyl acetate C12H24O2 200.321 28.528 -4154.4 -6.491 - - 412.33 693.8570 decyl butanoate C14H28O2 228.375 23.847 -4068.6 -4.9625 - - 421.88 720.2571 decyl formate C11H22O2 186.294 29.18 -4209.4 -6.6593 - - 407.98 685.6572 decyl mercaptan C10H22S 174.351 67.358 -5900.3 -19.956 4.9800E-10 4.2317E-06 247.56 696573 decyl propanoate C13H26O2 214.348 30.935 -4919.5 -6.9928 - - 451.62 707.6574 1-decyl-[1,2,3,4-tetrahydronaphthalene] C20H32 272.474 22.117 -4606 -4.2727 - - 573.67 814.16575 2-decyl-[1,2,3,4-tetrahydronaphthalene] C20H32 272.474 22.132 -4621.4 -4.2755 - - 575.48 816.73576 decylamine C10H23N 157.3 -33.907 -2751.7 20.663 -3.4930E-02 1.6215E-05 288.85 663577 decylbenzene C16H26 218.382 -4.4754 -4466.9 9.1965 -2.4010E-02 1.0848E-05 258.77 753578 decylcyclohexane C16H32 224.43 108.48 -7933.3 -35.723 1.1860E-02 -3.0571E-13 271.42 751.25579 decylcyclopentane C15H30 210.403 56.198 -6050.4 -15.301 -2.9629E-03 4.0349E-06 414.15 730.64580 1-decylcyclopentene C15H28 208.387 21.982 -3872.7 -4.3736 - - 431.16 718.6581 1-decylnaphthalene C20H28 268.442 22.602 -4837.3 -4.3718 - - 591.07 838.67582 2-decylnaphthalene C20H28 268.442 22.632 -4868.8 -4.3772 - - 594.7 843.81


583 3-decyne C10H18 138.253 19.315 -2976.3 -3.7113 - - 340.5 643.32584 2-decyne C10H18 138.253 19.363 -3013.4 -3.7207 - - 344.51 650.86585 1-decyne C10H18 138.253 -16.555 -2259.8 11.813 -1.8849E-02 8.0521E-06 351.15 632.49586 dehydroabietylamine C20H31N 285.473 4.4503 -5457.2 5.0824 -1.5481E-02 5.9302E-06 317.65 863587 diacetone alcohol C6H12O2 116.16 -10.133 -2233.1 8.6771 -1.4450E-02 7.7882E-06 229.15 606588 diallyl maleate C10H12O4 196.203 15.421 -4776 0.9511 -1.5469E-02 7.7640E-06 226.15 693589 dibenzofuran C12H8O 168.195 17.665 -3198.9 -3.3446 6.0686E-10 4.4676E-07 355.65 837.8590 dibenzopyrrole C12H9N 167.21 -119.86 -325.37 52.568 -4.6797E-02 1.4113E-05 517.95 899591 dibenzyl ether C14H14O 198.265 1.7972 -3877.3 3.9185 -4.9549E-03 1.4918E-14 276.75 777592 1,3-dibromo-2-(bromomethyl)propane C4H7Br3 294.812 32.823 -4611.1 -7.6464 - - 403.87 724.93593 1,1-dibromo-2,2-dimethylpropane C5H10Br2 229.942 30.719 -3988.4 -7.1666 - - 367.29 665.55594 1,3-dibromo-2,2-dimethylpropane C5H10Br2 229.942 30.336 -3918.2 -7.0948 - - 367.62 686.65595 1,3-dibromo-2-ethylpropane C5H10Br2 229.942 30.222 -3822.6 -7.0703 - - 357.51 661.07596 1,2-dibromo-2-methylbutane C5H10Br2 229.942 30.282 -3853.5 -7.0821 - - 360.16 665.93597 2,3-dibromo-2-methylbutane C5H10Br2 229.942 -166.96 1695.1 73.382 -7.5898E-02 2.7650E-05 354.15 668.37598 1,1-dibromo-2-methylbutane C5H10Br2 229.942 30.434 -3880.8 -7.1121 - - 360.17 659.19599 1,4-dibromo-2-methylbutane C5H10Br2 229.942 30.582 -3916.4 -7.1397 - - 361.2 654.58600 1,3-dibromo-2-methylbutane C5H10Br2 229.942 30.434 -3880.8 -7.1121 - - 360.17 659.19601 1,2-dibromo-2-methylpropane C4H8Br2 215.916 30.124 -3643.6 -7.089 - - 340.69 644.38602 1,3-dibromo-2-methylpropane C4H8Br2 215.916 30.895 -3955.3 -7.2371 - - 363.2 672.32603 1,1-dibromo-2-methylpropane C4H8Br2 215.916 30.234 -3656.7 -7.1091 - - 339.75 635.76604 1,3-dibromo-3-methylbutane C5H10Br2 229.942 30.222 -3822.6 -7.0703 - - 357.51 661.07605 1,1-dibromo-3-methylbutane C5H10Br2 229.942 30.434 -3880.8 -7.1121 - - 360.17 659.19606 2,2-dibromo-3-methylbutane C5H10Br2 229.942 30.09 -3789.3 -7.0468 - - 356.5 666.02607 1,2-dibromo-3-methylbutane C5H10Br2 229.942 30.434 -3880.8 -7.1121 - - 360.17 659.19608 m -dibromobenzene C6H4Br2 235.906 59.297 -4696 -18.644 6.7598E-03 -2.5567E-13 266.25 761609 1,2-dibromobutane C4H8Br2 215.916 138.65 -5808.2 -53.138 4.7750E-02 -1.6041E-05 281.15 659.28610 2,2-dibromobutane C4H8Br2 215.916 30.024 -3596 -7.069 - - 336.62 636.75611 1,4-dibromobutane C4H8Br2 215.916 31.423 -4200.7 -7.3374 - - 381.83 699.44612 1,1-dibromobutane C4H8Br2 215.916 17.617 -2857.8 -3.0775 - - 320.97 646.82613 1,3-dibromobutane C4H8Br2 215.916 30.895 -3955.3 -7.2371 - - 363.2 672.32614 1,1-dibromodecane C10H20Br2 300.077 20.477 -3980.2 -3.7811 - - 415.64 741.82615 dibromodifluoromethane CBr2F2 209.816 -3.5618 -1430.3 6.1979 -1.7310E-02 1.2349E-05 163.05 478616 1,1-dibromodocosane C22H44Br2 468.399 27.516 -5738.3 -5.7978 - - 613.52 868.14617 1,1-dibromododecane C12H24Br2 328.131 23.443 -4512.8 -4.6364 - - 506.98 766.37618 1,1-dibromodotriacontane C32H64Br2 608.668 22.865 -4806.3 -4.8009 - - 694.36 994.22619 1,1-dibromoeicosane C20H40Br2 440.346 27.215 -5634.4 -5.6841 - - 597.16 847.57620 1,2-dibromoethane C2H4Br2 187.862 16.876 -2426.7 -3.0891 -6.0088E-10 3.5901E-07 282.94 650.15621 1,1-dibromoethane C2H4Br2 187.862 25.11 -2824.4 -5.7669 3.5499E-11 4.5284E-07 210.15 628622 1,1-dibromoheneicosane C21H42Br2 454.372 27.4 -5699.2 -5.7482 - - 605.91 858.13623 1,1-dibromohentriacontane C31H62Br2 594.641 23.54 -4969.6 -4.95 - - 692.1 979.29624 1,1-dibromoheptacosane C27H54Br2 538.534 26.678 -5580.1 -5.6965 - - 642.71 924.58625 1,1-dibromoheptadecane C17H34Br2 398.265 26.153 -5324.8 -5.3678 - - 568.55 818.59626 1,1-dibromoheptane C7H14Br2 257.996 19.246 -3444.8 -3.4914 - - 371.46 700.05627 1,1-dibromoheptatriacontane C37H74Br2 678.803 19.132 -3914.8 -3.9465 - - 698.23 1085.5628 1,1-dibromohexacosane C26H52Br2 524.507 27.04 -5656.6 -5.7658 - - 637.85 911.94629 1,1-dibromohexadecane C16H32Br2 384.238 25.695 -5183.7 -5.2411 - - 557.18 808.08630 1,1-dibromohexane C6H12Br2 243.969 18.574 -3242.4 -3.3133 - - 355.43 684.21631 1,1-dibromohexatriacontane C36H72Br2 664.776 19.902 -4095.3 -4.1264 - - 698.19 1064.3632 dibromomethane CH2Br2 173.835 35.353 -3044.5 -9.5972 5.8258E-10 2.9443E-06 220.6 611633 1,1-dibromononacosane C29H58Br2 566.588 25.755 -5362.4 -5.5102 - - 649.38 950.04634 1,1-dibromononadecane C19H38Br2 426.319 26.935 -5549.8 -5.5964 - - 588.14 837.69635 1,1-dibromononane C9H18Br2 286.05 19.678 -3775.4 -3.5631 - - 401.61 729.44636 1,1-dibromononatriacontane C39H78Br2 706.856 17.651 -3557.5 -3.6007 - - 695.31 1129.9637 1,1-dibromooctacosane C28H56Br2 552.561 26.257 -5480.1 -5.614 - - 646.28 936.86638 1,1-dibromooctadecane C18H36Br2 412.292 26.569 -5447.6 -5.4869 - - 578.88 828.45639 1,1-dibromooctane C8H16Br2 272.023 19.601 -3626.8 -3.5695 - - 387.35 716.02640 1,1-dibromooctatriacontane C38H76Br2 692.829 18.386 -3734.3 -3.773 - - 696.99 1106.9641 1,1-dibromopentacosane C25H50Br2 510.48 27.275 -5716 -5.8002 - - 633.41 901.35642 1,1-dibromopentadecane C15H30Br2 370.211 25.176 -5031.7 -5.0985 - - 545.65 798.14643 1,4-dibromopentane C5H10Br2 229.942 31.071 -4181.4 -7.2349 - - 383.6 694.92644 1,1-dibromopentane C5H10Br2 229.942 18.356 -3066.7 -3.2783 - - 338.33 665.55645 1,2-dibromopentane C5H10Br2 229.942 30.791 -4027 -7.1807 - - 370.55 671.42646 1,3-dibromopentane C5H10Br2 229.942 30.898 -4084.9 -7.2014 - - 375.45 680.24647 2,4-dibromopentane C5H10Br2 229.942 30.615 -3975.6 -7.1475 - - 368.25 673.87648 1,5-dibromopentane C5H10Br2 229.942 31.593 -4432.7 -7.3341 - - 402.53 722.02649 3,3-dibromopentane C5H10Br2 229.942 30.171 -3796.6 -7.0603 - - 355.28 656.98650 2,3-dibromopentane C5H10Br2 229.942 30.552 -3942.2 -7.1352 - - 365.4 668.68651 2,2-dibromopentane C5H10Br2 229.942 30.227 -3825.1 -7.0713 - - 357.72 661.45652 1,1-dibromopentatriacontane C35H70Br2 650.749 20.65 -4278.7 -4.2977 - - 698.54 1045.9653 1,3-dibromopropane C3H6Br2 201.889 31.2 -3932 -7.3346 - - 357.64 669.94654 1,1-dibromopropane C3H6Br2 201.889 16.439 -2609.9 -2.7364 - - 301.58 624.11655 1,2-dibromopropane C3H6Br2 201.889 9.8864 -2191.5 -0.6503 - - 323.15 634.11


656 2,2-dibromopropane C3H6Br2 201.889 29.77 -3344 -7.0587 - - 313.27 607.05657 1,1-dibromotetracontane C40H80Br2 720.883 16.931 -3385.3 -3.4308 - - 693.19 1154.7658 1,1-dibromotetracosane C24H48Br2 496.453 27.47 -5744.8 -5.8292 - - 626.87 889.11659 1,1-dibromotetradecane C14H28Br2 356.184 24.631 -4866 -4.9523 - - 533.14 787.47660 1,2-dibromotetrafluoroethane C2Br2F4 259.824 16.575 -1942.8 -3.0452 - - 162.65 487.8661 1,1-dibromotetratriacontane C34H68Br2 636.722 21.41 -4458.6 -4.4722 - - 697.59 1027.4662 1,1-dibromotriacontane C30H60Br2 580.614 25.182 -5229.3 -5.3875 - - 651.99 964.17663 1,1-dibromotricosane C23H46Br2 482.426 27.53 -5755.1 -5.8215 - - 620.79 878.87664 1,1-dibromotridecane C13H26Br2 342.157 24.041 -4694 -4.7943 - - 520.53 777.32665 1,1-dibromotritriacontane C33H66Br2 622.695 22.151 -4635.2 -4.6408 - - 696.19 1010.2666 1,1-dibromoundecane C11H22Br2 314.104 22.842 -4324.5 -4.4798 - - 492.53 754.56667 dibutyl disulfide C8H18S2 178.363 230.25 -10332 -86.093 5.8851E-02 -1.5236E-05 374.15 704.16668 dibutyl ether C8H18O 130.23 12.932 -3041.6 0.4293 -1.2370E-02 7.5943E-06 177.95 581669 dibutyl maleate C12H20O4 228.288 2.4103 -5032.1 6.9147 -2.2687E-02 1.0287E-05 275 716670 dibutyl phthalate C16H22O4 278.348 152.68 -10754 -51.17 1.6933E-02 2.4948E-14 238.15 781671 dibutyl sebacate C18H34O4 314.466 25.184 -6328.9 -2.7197 -1.0001E-02 4.3607E-06 274.15 768672 dibutyl sulfide C8H18S 146.297 7.7042 -2258.1 0 - - 376.65 650673 dibutyl sulfone C8H18O2S 178.296 -6.7614 -4295.5 9.4799 -2.0356E-02 8.3388E-06 318 767674 dibutylamine C8H19N 129.246 103.41 -6457.1 -33.284 1.5763E-10 1.1476E-05 211.15 607.5675 2,2-dichloro-1,1,1-trifluoroethane C2HCl2F3 152.93 13.415 -1692.5 -1.9817 - - 255.51 456.8676 1,2-dichloro-1,1,2,2-tetrafluoroethane C2Cl2F4 170.921 59.267 -2748.6 -20.474 1.2814E-02 1.5578E-12 179.15 418.85677 1,2-dichloro-1,1,2-trifluoroethane C2HCl2F3 152.93 12.826 -1667.4 -1.7883 - - 255.51 458.3678 1,2-dichloro-1,1-difluoroethane C2H2Cl2F2 134.94 19.075 -2142.6 -3.7903 - - 241.67 495.15679 1,1-dichloro-1,2,2,2-tetrafluoroethane C2Cl2F4 170.921 18.623 -1777 -3.813 - - 216.58 418.7680 1,1-dichloro-1,2,2-trifluoroethane C2HCl2F3 152.93 25.639 -2304.5 -6.1065 - - 255.51 481.32681 1,1-dichloro-1,2-difluoroethane C2H2Cl2F2 134.94 26.541 -2498.3 -6.298 - - 251.1 488.39682 1,2-dichloro-1,2-difluoroethane C2H2Cl2F2 134.94 26.72 -2541 -6.3312 - - 253.53 487.57683 3,4-dichloro-1-butene C4H6Cl2 124.997 2.0344 -2324.3 4.2431 -1.3712E-02 7.7644E-06 212 589684 1,2-dichloro-1-fluoroethane C2H3Cl2F 116.949 16.031 -2109.1 -2.7837 - - 259.23 538.33685 1,1-dichloro-1-fluoroethane C2H3Cl2F 116.949 15.597 -1816.5 -2.7205 - - 226.71 477.35686 1,3-dichloro-2-(chloromethyl)-propane C4H7Cl3 161.457 28.355 -3296.3 -6.6372 - - 322.18 597.58687 1,1-dichloro-2,2-difluoroethane C2H2Cl2F2 134.94 14.114 -1905.1 -2.1862 - - 247.21 515.98688 1,1-dichloro-2,2-dimethylpropane C5H10Cl2 141.039 27.958 -3309.3 -6.5468 - - 331.64 633.42689 1,3-dichloro-2,2-dimethylpropane C5H10Cl2 141.039 28.087 -3344.4 -6.5692 - - 333.19 629.69690 1,3-dichloro-2-ethylpropane C5H10Cl2 141.039 28.332 -3391.5 -6.6145 - - 333.65 617.7691 1,1-dichloro-2-fluoroethane C2H3Cl2F 116.949 26.447 -2426.9 -6.2831 - - 243.21 473.24692 1,2-dichloro-2-methylbutane C5H10Cl2 141.039 27.913 -3263.8 -6.5338 - - 325.86 615.95693 1,3-dichloro-2-methylbutane C5H10Cl2 141.039 28.211 -3364.7 -6.5927 - - 333 622.78694 1,4-dichloro-2-methylbutane C5H10Cl2 141.039 28.332 -3391.5 -6.6145 - - 333.65 617.7695 2,3-dichloro-2-methylbutane C5H10Cl2 141.039 27.958 -3309.3 -6.5468 - - 331.64 633.42696 1,1-dichloro-2-methylbutane C5H10Cl2 141.039 27.859 -3204.6 -6.5206 - - 318.55 595.96697 1,2-dichloro-2-methylpropane C4H8Cl2 127.013 27.558 -3011.6 -6.4945 - - 301.88 584.32698 1,3-dichloro-2-methylpropane C4H8Cl2 127.013 28.365 -3311.7 -6.6532 - - 325.62 616.35699 1,1-dichloro-2-methylpropane C4H8Cl2 127.013 27.64 -3019.7 -6.5074 - - 300.93 576.09700 1,3-dichloro-3-methylbutane C5H10Cl2 141.039 28.065 -3334.3 -6.5648 - - 332.27 627.97701 1,2-dichloro-3-methylbutane C5H10Cl2 141.039 28.176 -3348.3 -6.5856 - - 331.52 620.02702 1,1-dichloro-3-methylbutane C5H10Cl2 141.039 27.915 -3229.1 -6.532 - - 320.76 600.06703 2,2-dichloro-3-methylbutane C5H10Cl2 141.039 27.958 -3309.3 -6.5468 - - 331.64 633.42704 1,2-dichloro-4-nitrobenzene C6H3Cl2NO2 192.001 -7.203 -3653.2 8.9786 -1.8070E-02 7.4738E-06 315.65 758705 dichloroacetaldehyde C2H2Cl2O 112.942 -10.663 -2101.2 10.31 -2.4503E-02 1.4040E-05 223 555706 dichloroacetic acid C2H2Cl2O2 128.942 -7.2806 -3370.6 9.3771 -2.0832E-02 9.5091E-06 286.55 686707 dichloroacetyl chloride C2HCl3O 147.387 -25.091 -1762.4 15.817 -2.6632E-02 1.3107E-05 298.15 579708 3,4-dichloroaniline C6H5Cl2N 162.018 -15.269 -3385.7 11.926 -1.9227E-02 7.4179E-06 344.65 800709 p -dichlorobenzene C6H4Cl2 147.003 36.228 -3675.6 -9.6308 -1.3372E-09 1.9905E-06 326.14 684.75710 m -dichlorobenzene C6H4Cl2 147.003 3.2904 -2583.9 3.2893 -9.5398E-03 4.6397E-06 248.39 683.95711 o -dichlorobenzene C6H4Cl2 147.003 31.361 -3522.6 -7.8886 -2.2250E-10 1.1842E-06 256.15 705712 2,4-dichlorobenzotrifluoride C7H3Cl2F3 215.001 0.9827 -2959.8 5.2153 -1.5452E-02 7.7787E-06 247.55 646713 2,2-dichlorobutane C4H8Cl2 127.013 27.472 -2976.3 -6.4762 - - 298.68 578.17714 1,4-dichlorobutane C4H8Cl2 127.013 1.1907 -2584.6 4.6334 -1.3364E-02 6.8967E-06 235.85 641715 1,3-dichlorobutane C4H8Cl2 127.013 28.335 -3298.2 -6.6471 - - 324.42 614.09716 1,2-dichlorobutane C4H8Cl2 127.013 28.144 -3212.9 -6.6077 - - 316.78 599.74717 1,1-dichlorobutane C4H8Cl2 127.013 18.87 -2525.3 -3.6571 - - 283.75 584.34718 1,4-dichloro-cis-2-butene C4H6Cl2 124.997 4.7707 -2692.7 3.1645 -1.1767E-02 6.1930E-06 225.15 640719 1,1-dichlorodecane C10H20Cl2 211.174 24.887 -3958.5 -5.3002 - - 389.8 704.32720 dichlorodifluoromethane CCl2F2 120.913 52.57 -2253.7 -18.265 1.2980E-02 2.0286E-13 115.15 384.95721 1,1-dichlorodocosane C22H44Cl2 379.496 24.88 -5149.3 -5.1182 - - 621.9 846.62722 1,1-dichlorododecane C12H24Cl2 239.228 21.097 -3931.4 -4.0606 - - 502.17 733.47723 1,1-dichlorodotriacontane C32H64Cl2 519.765 21.606 -4459.3 -4.4948 - - 677.67 974.75724 1,1-dichloroeicosane C20H40Cl2 351.443 24.571 -5035.8 -5.0074 - - 603.33 825.11725 1,2-dichloroethane C2H4Cl2 98.959 48.423 -3180.3 -15.37 7.2935E-03 2.6844E-14 237.49 561726 1,1-dichloroethane C2H4Cl2 98.959 33.38 -2610.2 -9.1336 -2.8388E-11 3.7323E-06 176.19 523727 1,1-dichloroethylene C2H2Cl2 96.943 -16.542 -1665.5 13.923 -4.0958E-02 2.9995E-05 150.65 482728 cis -1,2-dichloroethylene C2H2Cl2 96.943 55.94 -3167.7 -18.572 9.8828E-03 5.7644E-14 193.15 527


729 trans -1,2-dichloroethylene C2H2Cl2 96.943 48.457 -3049.6 -14.694 -2.1262E-09 7.3465E-06 223.35 508730 dichlorofluoromethane CHCl2F 102.922 6.8004 -1599.9 1.6648 -1.0603E-02 8.3356E-06 138.15 451.58731 1,1-dichloroheneicosane C21H42Cl2 365.469 24.771 -5102.1 -5.0742 - - 612.72 835.53732 1,1-dichlorohentriacontane C31H62Cl2 505.738 22.233 -4602.6 -4.6338 - - 674.62 958.98733 1,1-dichloroheptacosane C27H54Cl2 449.631 24.176 -5043.2 -5.0405 - - 657.34 904.39734 1,1-dichloroheptadecane C17H34Cl2 309.362 23.59 -4719.7 -4.722 - - 570.45 792.59735 1,1-dichloroheptane C7H14Cl2 169.093 22.138 -3272.3 -4.5612 - - 341.47 654.02736 1,1-dichloroheptatriacontane C37H74Cl2 589.9 18.184 -3649 -3.7166 - - 681.87 1064.8737 1,1-dichlorohexacosane C26H52Cl2 435.604 24.489 -5108.2 -5.0984 - - 651.42 892.02738 1,1-dichlorohexadecane C16H32Cl2 295.335 23.141 -4585.1 -4.5982 - - 558.59 782.08739 1,1-dichlorohexane C6H12Cl2 155.066 20.656 -2995.2 -4.1368 - - 322.87 633.09740 1,1-dichlorohexatriacontane C36H72Cl2 575.873 18.893 -3814.9 -3.881 - - 681.96 1044.2741 dichloromethane CH2Cl2 84.932 32.561 -2516.6 -8.8015 1.2934E-10 3.3194E-06 178.01 510742 1,1-dichlorononacosane C29H58Cl2 477.685 23.329 -4854.8 -4.8692 - - 667.21 930.45743 1,1-dichlorononadecane C19H38Cl2 337.416 24.312 -4947.2 -4.9284 - - 592.84 814.08744 1,1-dichlorononane C9H18Cl2 197.147 23.676 -3707.9 -4.9618 - - 374.19 688.79745 1,1-dichlorononatriacontane C39H78Cl2 617.953 16.817 -3319 -3.3992 - - 678.64 1107.8746 1,1-dichlorooctacosane C28H56Cl2 463.658 23.778 -4959.3 -4.9607 - - 662.91 917.6747 1,1-dichlorooctadecane C18H36Cl2 323.389 23.973 -4842.7 -4.8296 - - 582.17 803.67748 1,1-dichlorooctane C8H16Cl2 183.12 23.278 -3519.3 -4.8774 - - 358.42 672.06749 1,1-dichlorooctatriacontane C38H76Cl2 603.926 17.497 -3482.5 -3.5576 - - 680.48 1085.5750 1,1-dichloropentacosane C25H50Cl2 421.577 24.71 -5153.1 -5.133 - - 645.16 880.46751 1,1-dichloropentadecane C15H30Cl2 281.308 22.663 -4436.4 -4.4694 - - 545.72 770.83752 1,1-dichloropentane C5H10Cl2 141.039 19.841 -2767.2 -3.9217 - - 303.96 610.24753 1,3-dichloropentane C5H10Cl2 141.039 28.523 -3482.5 -6.653 - - 341.82 632.7754 1,4-dichloropentane C5H10Cl2 141.039 28.65 -3545.3 -6.6785 - - 347.45 643.04755 1,5-dichloropentane C5H10Cl2 141.039 10.199 -3109 1.1611 -1.0363E-02 5.5991E-06 200.35 663756 3,3-dichloropentane C5H10Cl2 141.039 27.818 -3221 -6.5145 - - 321.97 608.66757 2,4-dichloropentane C5H10Cl2 141.039 28.289 -3401.6 -6.6085 - - 336.34 628.96758 2,3-dichloropentane C5H10Cl2 141.039 28.099 -3312.7 -6.5699 - - 328.31 614.06759 2,2-dichloropentane C5H10Cl2 141.039 27.719 -3176.9 -6.4941 - - 317.97 601.15760 1,2-dichloropentane C5H10Cl2 141.039 28.373 -3410.8 -6.6228 - - 335.38 620.88761 1,1-dichloropentatriacontane C35H70Cl2 561.846 19.598 -3980.8 -4.0431 - - 681.59 1025762 3,4-dichlorophenyl isocyanate C7H3Cl2NO 188.012 17.811 -3223.9 -3.1465 - - 316.15 733763 1,3-dichloropropane C3H6Cl2 112.986 41.09 -3429.8 -11.573 1.0184E-10 3.4843E-06 173.65 603764 1,2-dichloropropane C3H6Cl2 112.986 5.4819 -2191.8 2.6014 -1.1751E-02 7.3435E-06 172.71 572765 2,2-dichloropropane C3H6Cl2 112.986 -35.091 -1163.2 20.045 -3.3493E-02 1.7325E-05 267.15 539.46766 1,1-dichloropropane C3H6Cl2 112.986 34.137 -2893 -9.2386 -6.6629E-10 2.9381E-06 200 560767 2,3-dichloropropene C3H4Cl2 110.97 3.6589 -2033.1 3.0769 -1.0877E-02 6.4885E-06 191.5 577768 1,1-dichlorotetracontane C40H80Cl2 631.98 16.149 -3159.4 -3.2424 - - 676.35 1131.9769 1,1-dichlorotetracosane C24H48Cl2 407.55 24.864 -5173 -5.1526 - - 637.69 868.44770 1,1-dichlorotetradecane C14H28Cl2 267.281 22.163 -4275.7 -4.3373 - - 531.87 758.8771 1,1-dichlorotetratriacontane C34H68Cl2 547.819 20.291 -4144.7 -4.2009 - - 680.74 1007.1772 2,4-dichlorotoluene C7H6Cl2 161.03 31.932 -3743.8 -8.0123 -7.5077E-11 1.2500E-06 259.65 705773 1,3-dichloro-trans-2-butene C4H6Cl2 124.997 55.502 -4195.1 -16.481 -1.7816E-11 4.5523E-06 276 618774 1,4-dichloro-trans-2-butene C4H6Cl2 124.997 -10.293 -2372 9.5309 -1.8798E-02 9.0511E-06 274.15 646775 1,1-dichlorotriacontane C30H60Cl2 491.711 22.811 -4735.2 -4.7595 - - 671.12 944.23776 1,1-dichlorotricosane C23H46Cl2 393.523 24.921 -5171.6 -5.1476 - - 629.93 857.18777 1,1-dichlorotridecane C13H26Cl2 253.254 21.647 -4105.2 -4.2034 - - 517.05 745.93778 1,1-dichlorotritriacontane C33H66Cl2 533.792 20.963 -4305 -4.3523 - - 679.43 990.34779 1,1-dichloroundecane C11H22Cl2 225.201 20.545 -3751.5 -3.919 - - 486.37 720.08780 dicumyl peroxide C18H22O2 270.371 -55.497 2731.4 19.217 - - 311.15 884781 cis -dicyano-1-butene C6H6N2 106.128 5.8017 -4135.8 4.4579 -1.7654E-02 8.5171E-06 249 691782 trans -dicyano-1-butene C6H6N2 106.128 2.4678 -4010.4 5.79 -1.8851E-02 8.9537E-06 260 689783 1,4-dicyano-2-butene C6H6N2 106.128 -20.123 -3742.7 14.764 -2.4708E-02 9.8055E-06 349 755784 dicyclohexylamine C12H23N 181.322 -50.551 -2705.3 28.273 -4.5702E-02 2.0443E-05 273.05 737785 1,1-dicyclohexylbutane C16H30 222.414 19.824 -3766.4 -3.7378 - - 508.49 768.14786 1,1-dicyclohexyldecane C22H42 306.575 21.751 -4527.8 -4.2037 - - 577.45 812.16787 1,1-dicyclohexyldodecane C24H46 334.629 22.04 -4688.8 -4.2761 - - 595.49 825.63788 1,1-dicyclohexylethane C14H26 194.36 19.043 -3517.6 -3.5455 - - 487.82 762.12789 1,1-dicyclohexylheptane C19H36 264.495 20.935 -4181 -4.0065 - - 545.05 790.2790 1,1-dicyclohexylhexadecane C28H54 390.737 21.856 -4816.5 -4.2437 - - 626.76 856.76791 1,1-dicyclohexylhexane C18H34 250.468 20.594 -4052.2 -3.924 - - 533.81 783.63792 dicyclohexylmethane C13H24 180.334 18.583 -3344.3 -3.434 - - 470.79 749.48793 1,1-dicyclohexylnonane C21H40 292.549 21.523 -4424.3 -4.1484 - - 567.34 805.09794 1,1-dicyclohexyloctane C20H38 278.522 21.247 -4305.6 -4.0817 - - 556.24 797.35795 1,1-dicyclohexylpentadecane C27H52 376.71 22.006 -4811.5 -4.2759 - - 619.49 848.27796 1,1-dicyclohexylpentane C17H32 236.441 20.222 -3913.5 -3.8341 - - 521.62 776.31797 1,1-dicyclohexylpropane C15H28 208.387 19.449 -3652.1 -3.6453 - - 499.49 766.86798 1,1-dicyclohexyltetradecane C26H50 362.683 22.087 -4789 -4.2918 - - 611.99 840.47799 1,1-dicyclohexyltridecane C25H48 348.656 22.099 -4750.1 -4.2921 - - 604.28 833.34800 1,1-dicyclohexylundecane C23H44 320.602 21.922 -4614.1 -4.2462 - - 586.54 818.57801 dicyclopentadiene C10H12 132.205 16.326 -2651.6 -2.8186 - - 307 660


802 didecyl disulfide C20H42S2 346.685 72.742 -9367.8 -18.552 -9.3714E-03 6.4158E-06 508.15 820.08803 didecyl ether C20H42O 298.553 17.808 -3904.6 -2.9988 - - 469.32 730.8804 didecyl sulfide C20H42S 314.619 7.7072 -3982.9 0 - - 484.66 832.33805 didecylamine C20H43N 297.568 8.8147 -3751.1 0 - - 516.36 782.3806 didodecylamine C24H51N 353.676 8.8459 -4033.3 0 - - 581.27 827.88807 dieicosylamine C40H83N 578.106 8.9505 -4850.6 0 - - 651.12 1093.6808 diethanolamine C4H11NO2 105.137 34.706 -5515.1 -7.9189 - - 301.15 715809 diethyl carbonate C5H10O3 118.133 75.631 -4995.7 -23.68 1.8618E-09 8.4774E-06 230.15 576810 diethyl disulfide C4H10S2 122.255 4.9562 -2830.7 3.6929 -1.6131E-02 9.4578E-06 171.63 642811 diethyl ether C4H10O 74.123 41.752 -2741 -12.27 -3.1948E-10 5.9802E-06 156.85 466.7812 diethyl ketone C5H10O 86.134 32.256 -2943.1 -8.5068 -4.5720E-10 2.6177E-06 234.18 560.95813 diethyl maleate C8H12O4 172.181 26.914 -3770.6 -6.2019 1.5946E-10 1.0585E-06 264.35 680814 diethyl malonate C7H12O4 160.17 64.478 -5028.3 -20.379 7.5224E-03 -4.3640E-14 224.25 653815 diethyl oxalate C6H10O4 146.143 5.0526 -3506 4.2854 -1.6974E-02 8.7698E-06 232.55 646816 diethyl phthalate C12H14O4 222.241 72.144 -7074.7 -21.029 -3.2404E-10 3.4691E-06 269.15 757817 diethyl succinate C8H14O4 174.197 -9.0047 -4019.4 11.644 -3.0216E-02 1.4883E-05 252.35 660818 diethyl sulfate C4H10O4S 154.187 23.748 -3597.9 -4.9995 - - 248 792819 diethyl sulfide C4H10S 90.189 2.8992 -2231.3 4.1589 -1.6341E-02 1.0499E-05 169.2 557.15820 2,2-diethyl-1,3-propanediol C7H16O2 132.203 9.5102 -3350.2 -0.0086 - - 418.23 661.45821 2,2-diethyl-1-butanol C8H18O 130.23 8.3992 -2451.1 -0.0086 - - 332.23 605.76822 3,3-diethyl-2-methylpentane C10H22 142.285 72.717 -4574.9 -24.526 1.3099E-02 -2.0730E-06 322.15 639.9823 3,3-diethyl-2-pentanol C9H20O 144.257 8.3801 -2525.4 -0.0079 - - 366.93 620.7824 diethylamine C4H11N 73.138 32.626 -2491.8 -9.3285 3.9900E-03 1.1732E-12 223.35 496.6825 2,6-diethylaniline C10H15N 149.236 -4.023 -4769.6 9.9926 -2.7756E-02 1.2952E-05 276.65 678826 m -diethylbenzene C10H14 134.221 37.186 -3838 -9.8677 6.3157E-11 1.7741E-06 189.26 663827 o -diethylbenzene C10H14 134.221 3.4308 -2987.6 4.1014 -1.3931E-02 6.9359E-06 241.93 668828 p -diethylbenzene C10H14 134.221 -2.4793 -2894.2 6.7988 -1.8269E-02 9.3732E-06 230.32 657.96829 diethylbutylamine C8H19N 129.246 28.121 -3357.4 -6.5217 - - 328.01 459.15830 1,cis-2-diethylcyclopentane C9H18 126.242 18.604 -2719.9 -3.5546 - - 333.36 622.31831 1,1-diethylcyclopentane C9H18 126.242 18.515 -2700.3 -3.525 - - 331.13 624.67832 1,trans-3-diethylcyclopentane C9H18 126.242 18.559 -2694.9 -3.5445 - - 330.56 617.12833 1,trans-2-diethylcyclopentane C9H18 126.242 18.528 -2677.6 -3.5373 - - 328.62 613.51834 1,cis-3-diethylcyclopentane C9H18 126.242 18.559 -2694.9 -3.5445 - - 330.56 617.12835 diethyldecylamine C14H31N 213.407 8.9477 -3155.7 0 - - 419.96 675.16836 diethyldocosylamine C26H55N 381.73 9.2346 -4226.2 0 - - 568.21 814.46837 diethyldodecylamine C16H35N 241.461 9.1246 -3435 0 - - 444.66 700.59838 diethyldotriacontylamine C36H75N 521.999 9.1726 -4675.8 0 - - 632.54 956.87839 diethyleicosylamine C24H51N 353.676 9.1126 -4026.7 0 - - 555.71 791.74840 diethylene glycol C4H10O3 106.122 6.5069 -4610.9 4.6273 -1.8361E-02 8.2923E-06 262.7 744.6841 diethylene glycol dibutyl ether C12H26O3 218.337 61.742 -5100.4 -19.671 8.2329E-03 1.0941E-13 212.95 680842 diethylene glycol diethyl ether C8H18O3 162.229 31.094 -3727.3 -7.6847 -2.9675E-10 1.5639E-06 228.85 624843 diethylene glycol dimethyl ether C6H14O3 134.175 -25.631 -2473.9 17.797 -3.8906E-02 2.2088E-05 203.15 604844 diethylene glycol ethyl ether acetate C8H16O4 176.213 45.991 -4302 -13.729 5.2997E-03 -2.5976E-13 248.15 660845 diethylene glycol monobutyl ether C8H18O3 162.229 32.677 -4928.1 -7.408 - - 205.15 654846 diethylene triamine C4H13N3 103.168 -23.597 -2667 15.808 -2.8417E-02 1.4246E-05 234.15 676847 diethylheneicosylamine C25H53N 367.703 9.2162 -4156.9 0 - - 562.57 803.37848 diethylhentriacontylamine C35H73N 507.972 9.2573 -4700.4 0 - - 632.36 940.41849 diethylheptacosylamine C31H65N 451.864 9.2509 -4504.6 0 - - 622.27 877.8850 diethylheptadecylamine C21H45N 311.595 9.094 -3815.8 0 - - 531.51 758.3851 3,4-diethylheptane C11H24 156.312 25 -3403.7 -5.4996 - - 337.03 622.87852 3,3-diethylheptane C11H24 156.312 24.38 -3383.1 -5.3122 - - 340.81 636.16853 4,4-diethylheptane C11H24 156.312 24.663 -3357.6 -5.4123 - - 336.13 627.03854 3,5-diethylheptane C11H24 156.312 25.045 -3399.8 -5.5154 - - 336.32 621.49855 diethylheptylamine C11H25N 171.327 8.7485 -2764.6 0 - - 379.2 521.15856 diethylhexacosylamine C30H63N 437.837 9.1401 -4382.4 0 - - 585.83 865.2857 diethylhexadecylamine C20H43N 297.568 9.1924 -3800.5 0 - - 485.66 746.71858 3,3-diethylhexane C10H22 142.285 72.482 -4600.8 -24.312 1.2372E-02 -1.6299E-06 320.15 627.8859 3,4-diethylhexane C10H22 142.285 89.699 -5084.6 -31.27 1.8468E-02 -3.5895E-06 319.15 618.8860 diethylhexatriacontylamine C40H83N 578.106 9.2586 -4905.5 0 - - 630.78 1038.5861 diethylhexylamine C10H23N 157.3 28.762 -3762.3 -6.6132 - - 363.44 502.15862 diethylisopropylamine C7H17N 115.219 27.536 -3079.4 -6.4246 - - 304.94 431.65863 1,7-diethylnaphthalene C14H16 184.281 1.1239 -2291.9 2.0495 - - 417.15 812.35864 2,3-diethylnaphthalene C14H16 184.281 1.1239 -2291.9 2.0495 - - 417.15 812.35865 1,4-diethylnaphthalene C14H16 184.281 1.1239 -2291.9 2.0495 - - 417.15 812.35866 1,2-diethylnaphthalene C14H16 184.281 1.1239 -2291.9 2.0495 - - 417.15 812.35867 1,6-diethylnaphthalene C14H16 184.281 1.1239 -2291.9 2.0495 - - 417.15 812.35868 diethylnonacosylamine C33H69N 479.918 9.1633 -4536.9 0 - - 628.15 907.05869 diethylnonadecylamine C23H49N 339.649 9.2057 -4023.6 0 - - 548.51 780.79870 diethylnonylamine C13H29N 199.38 8.9186 -3043.9 0 - - 406.67 661.69871 diethyloctacosylamine C32H67N 465.891 9.2629 -4557.8 0 - - 624.97 891.32872 diethyloctadecylamine C22H47N 325.622 9.2012 -3951.2 0 - - 540.15 769.24873 4,4-diethyloctane C12H26 170.338 25.698 -3589.6 -5.6937 - - 351.95 644.29874 3,3-diethyloctane C12H26 170.338 25.478 -3608.9 -5.6163 - - 355.51 651.09


875 3,6-diethyloctane C12H26 170.338 25.936 -3646.6 -5.7458 - - 354.51 643.43876 3,5-diethyloctane C12H26 170.338 26.163 -3627.2 -5.8256 - - 350.94 636.66877 4,5-diethyloctane C12H26 170.338 26.163 -3627.2 -5.8256 - - 350.94 636.66878 3,4-diethyloctane C12H26 170.338 26.072 -3634.9 -5.7934 - - 352.37 639.37879 diethyloctylamine C12H27N 185.353 8.7973 -2876.3 0 - - 391.73 536.15880 diethylpentacosylamine C29H61N 423.81 9.2453 -4398.8 0 - - 581.87 850.99881 diethylpentadecylamine C19H41N 283.542 9.1706 -3711.9 0 - - 476.55 735.67882 3,3-diethylpentane C9H20 128.258 -12.547 -2182.8 10.63 -2.2169E-02 1.1665E-05 240.12 610.05883 diethylpentatriacontylamine C39H81N 564.079 9.1772 -4805.1 0 - - 632.25 1016.6884 diethylpentylamine C9H21N 143.273 28.414 -3544.6 -6.5613 - - 344.49 479.15885 3,4-diethylphenol C10H14O 150.221 25.925 -4354.2 -5.5124 - - 454.72 780.8886 2,4-diethylphenol C10H14O 150.221 27.896 -4158.4 -6.1918 - - 416.91 714.21887 2,5-diethylphenol C10H14O 150.221 27.951 -4153.8 -6.2106 - - 415.97 712.57888 2,3-diethylphenol C10H14O 150.221 27.717 -4174.2 -6.1296 - - 420.02 719.7889 2,6-diethylphenol C10H14O 150.221 28.38 -4117.9 -6.3595 - - 408.81 699.96890 diethylpropylamine C7H17N 115.219 27.747 -3137.5 -6.4667 - - 308.38 553.45891 diethyltetracosylamine C28H59N 409.783 9.2388 -4343.5 0 - - 578.31 838.85892 diethyltetradecylamine C18H39N 269.515 9.0598 -3566.2 0 - - 466.39 723.91893 diethyltetratriacontylamine C38H79N 550.052 9.266 -4828.2 0 - - 632.49 994.85894 diethyltriacontylamine C34H71N 493.945 9.2568 -4655.4 0 - - 630.9 923.81895 diethyltricosylamine C27H57N 395.757 9.1252 -4209.6 0 - - 573.47 826.28896 diethyltridecylamine C17H37N 255.488 9.1366 -3529.2 0 - - 456.02 712.65897 diethyltritriacontylamine C37H77N 536.025 9.2649 -4789 0 - - 633.15 975.85898 diethylundecylamine C15H33N 227.434 8.975 -3267.4 0 - - 433.17 688.97899 N,N'-dietyhlaniline C10H15N 149.236 34.505 -4169.4 -8.6686 -7.2562E-11 8.8939E-07 235.15 702900 1,3-difluoro-2-(fluoromethyl)-propane C4H7F3 112.095 25.328 -2249.8 -5.9529 - - 229.68 426.87901 1,1-difluoro-2,2-dimethylpropane C5H10F2 108.131 25.373 -2346.9 -5.9806 - - 244.03 467.07902 1,3-difluoro-2,2-dimethylpropane C5H10F2 108.131 25.477 -2368.8 -5.9968 - - 244.87 463.73903 1,3-difluoro-2-ethylpropane C5H10F2 108.131 25.788 -2434.9 -6.0546 - - 248.17 460.3904 1,3-difluoro-2-methylbutane C5H10F2 108.131 25.67 -2411.5 -6.0348 - - 247.32 463.41905 1,2-difluoro-2-methylbutane C5H10F2 108.131 25.477 -2368.8 -5.9968 - - 244.87 463.73906 1,4-difluoro-2-methylbutane C5H10F2 108.131 25.788 -2434.9 -6.0546 - - 248.17 460.3907 2,3-difluoro-2-methylbutane C5H10F2 108.131 25.373 -2346.9 -5.9806 - - 244.03 467.07908 1,1-difluoro-2-methylbutane C5H10F2 108.131 25.67 -2411.5 -6.0348 - - 247.32 463.41909 1,2-difluoro-2-methylpropane C4H8F2 94.105 25.692 -2368.4 -6.0776 - - 244.03 472.94910 1,1-difluoro-2-methylpropane C4H8F2 94.105 25.747 -2371.3 -6.0824 - - 242.96 465.72911 1,3-difluoro-2-methylpropane C4H8F2 94.105 26.66 -2656.9 -6.2834 - - 267.55 506.9912 1,2-difluoro-3-methylbutane C5H10F2 108.131 25.67 -2411.5 -6.0348 - - 247.32 463.41913 1,1-difluoro-3-methylbutane C5H10F2 108.131 25.67 -2411.5 -6.0348 - - 247.32 463.41914 1,3-difluoro-3-methylbutane C5H10F2 108.131 25.477 -2368.8 -5.9968 - - 244.87 463.73915 2,2-difluoro-3-methylbutane C5H10F2 108.131 25.373 -2346.9 -5.9806 - - 244.03 467.07916 p -difluorobenzene C6H4F2 114.095 87.977 -4290.9 -31.542 2.2689E-02 -5.7306E-06 307.15 556917 m -difluorobenzene C6H4F2 114.095 93.778 -4418.8 -34.029 2.5614E-02 -6.9770E-06 309.15 552.94918 o -difluorobenzene C6H4F2 114.095 18.52 -2394.7 -3.5413 - - 304.15 554.46919 1,2-difluorobutane C4H8F2 94.105 26.316 -2540.9 -6.2056 - - 257.1 487.3920 2,3-difluorobutane C4H8F2 94.105 26.142 -2495.3 -6.1736 - - 254.2 487.02921 1,4-difluorobutane C4H8F2 94.105 27.134 -2810.7 -6.3822 - - 279.99 524.74922 1,1-difluorobutane C4H8F2 94.105 16.047 -1933.4 -2.808 - - 229.7 463.3923 2,2-difluorobutane C4H8F2 94.105 25.574 -2332.4 -6.0501 - - 240.75 466.65924 1,3-difluorobutane C4H8F2 94.105 26.582 -2630.1 -6.2659 - - 265.14 502.38925 1,1-difluorodecane C10H20F2 178.266 29.05 -3742.3 -6.7562 - - 342.53 622926 1,1-difluorodocosane C22H44F2 346.588 24.618 -4649.8 -5.1114 - - 563.05 766.65927 1,1-difluorododecane C12H24F2 206.32 20.295 -3347.9 -3.9418 - - 421.1 656.9928 1,1-difluorodotriacontane C32H64F2 486.857 21.654 -4085.6 -4.5679 - - 619.02 891.19929 1,1-difluoroeicosane C20H40F2 318.535 24.022 -4411.1 -4.9731 - - 517.4 754930 1,2-difluoroethane C2H4F2 66.051 -10.95 -1420.7 9.6589 -2.2317E-02 1.4152E-05 215 476931 1,1-difluoroethane C2H4F2 66.051 16.461 -1540.4 -3.0719 - - 156.15 386.6932 trans -1,2-difluoroethene C2H2F2 64.035 -16.964 0.98 8.2869 - - 195.15 394.67933 cis -1,2-difluoroethene C2H2F2 64.035 -16.964 0.98 8.2869 - - 195.15 394.67934 1,1-difluoroethylene C2H2F2 64.035 -5.432 -831.77 7.4635 -2.7851E-02 2.8548E-05 129.15 302.8935 1,1-difluoroheneicosane C21H42F2 332.561 24.45 -4601.9 -5.0483 - - 554.71 756.52936 1,1-difluorohentriacontane C31H62F2 472.83 22.236 -4214 -4.6954 - - 616.5 877.11937 1,1-difluoroheptacosane C27H54F2 416.723 24.058 -4594.3 -5.0725 - - 599.12 824.74938 1,1-difluoroheptadecane C17H34F2 276.454 22.585 -4031.7 -4.5706 - - 485.28 723.6939 1,1-difluoroheptane C7H14F2 136.185 22.756 -2836.6 -4.8779 - - 291.4 556.1940 1,1-difluoroheptatriacontane C37H74F2 556.992 18.322 -3363.1 -3.8045 - - 624.55 976.45941 1,1-difluorohexacosane C26H52F2 402.696 24.344 -4646.1 -5.1238 - - 593.02 812.45942 1,1-difluorohexadecane C16H32F2 262.427 22.16 -3913.6 -4.4492 - - 474.17 712.1943 1,1-difluorohexane C6H12F2 122.158 20.686 -2533.6 -4.257 - - 271.72 529944 1,1-difluorohexatriacontane C36H72F2 542.965 18.999 -3513.6 -3.9616 - - 624.97 958.04945 difluoromethane CH2F2 52.024 48.735 -2070.3 -16.775 1.2809E-02 3.3704E-13 137 351.6946 1,1-difluorononacosane C29H58F2 444.777 23.289 -4432.4 -4.9221 - - 608.54 849.23947 1,1-difluorononadecane C19H38F2 304.508 23.51 -4279.3 -4.8312 - - 506.88 744.5


948 1,1-difluorononane C9H18F2 164.239 26.971 -3436.8 -6.1412 - - 326.22 602.2949 1,1-difluorononatriacontane C39H78F2 585.045 16.952 -3068.5 -3.4809 - - 623.26 1018.8950 1,1-difluorooctacosane C28H56F2 430.75 23.714 -4521.3 -5.008 - - 604.01 836.58951 1,1-difluorooctadecane C18H36F2 290.481 23.089 -4168.1 -4.7095 - - 496.68 734.4952 1,1-difluorooctane C8H16F2 150.212 24.843 -3132.4 -5.5063 - - 309.2 580.3953 1,1-difluorooctatriacontane C38H76F2 571.018 17.644 -3213.8 -3.6459 - - 623.72 996.21954 1,1-difluoropentacosane C25H50F2 388.669 24.537 -4679.3 -5.1509 - - 586.61 800.89955 1,1-difluoropentadecane C15H30F2 248.4 21.713 -3784 -4.3245 - - 462.09 699.8956 2,4-difluoropentane C5H10F2 108.131 26.176 -2575.2 -6.151 - - 262.19 491957 1,1-difluoropentane C5H10F2 108.131 18.229 -2221 -3.495 - - 251.21 498.4958 1,2-difluoropentane C5H10F2 108.131 26.745 -2757.7 -6.2726 - - 277.31 513.8959 1,3-difluoropentane C5H10F2 108.131 26.867 -2802.2 -6.2995 - - 281.33 521.18960 1,4-difluoropentane C5H10F2 108.131 27.009 -2855.7 -6.3308 - - 286.15 530.03961 1,5-difluoropentane C5H10F2 108.131 27.573 -3054.5 -6.4482 - - 302.43 554.4962 2,2-difluoropentane C5H10F2 108.131 26.118 -2576.6 -6.1439 - - 263.88 499.35963 2,3-difluoropentane C5H10F2 108.131 26.176 -2575.2 -6.151 - - 262.19 491964 3,3-difluoropentane C5H10F2 108.131 26.134 -2581.9 -6.1474 - - 264.36 500.25965 1,1-difluoropentatriacontane C35H70F2 528.938 19.692 -3661.6 -4.1228 - - 624.12 939.61966 1,2-difluoropropane C3H6F2 80.078 25.468 -2231.7 -6.0344 - - 228.83 443.3967 2,2-difluoropropane C3H6F2 80.078 24.888 -2069.3 -5.9202 - - 215.69 428.96968 1,3-difluoropropane C3H6F2 80.078 26.426 -2491.5 -6.255 - - 250.55 480.87969 1,1-difluoropropane C3H6F2 80.078 16.286 -1720.6 -2.9748 - - 204.55 430970 1,1-difluorotetracontane C40H80F2 599.072 16.31 -2923.2 -3.3299 - - 620.8 1040.2971 1,1-difluorotetracosane C24H48F2 374.642 24.663 -4689.1 -5.163 - - 579.02 788.81972 1,1-difluorotetradecane C14H28F2 234.373 21.202 -3634.4 -4.1873 - - 448.88 686.6973 1,1-difluorotetratriacontane C34H68F2 514.911 20.372 -3807.4 -4.2792 - - 622.85 922.37974 1,1-difluorotriacontane C30H60F2 458.803 22.793 -4329.3 -4.8171 - - 612.71 862.72975 1,1-difluorotricosane C23H46F2 360.615 24.66 -4683.4 -5.1396 - - 572.05 778.63976 1,1-difluorotridecane C13H26F2 220.346 20.818 -3512.4 -4.078 - - 436.13 672.3977 1,1-difluorotritriacontane C33H66F2 500.884 21.029 -3949.4 -4.4284 - - 621.14 906.25978 1,1-difluoroundecane C11H22F2 192.293 19.887 -3208.2 -3.8308 - - 406.49 640.2979 diglycolic acid C4H6O5 134.089 -49.421 -4821.6 28.168 -3.8017E-02 1.3265E-05 421.15 820980 diheptadecylamine C34H71N 493.945 8.9108 -4583.7 0 - - 654.08 969.08981 diheptyl disulfide C14H30S2 262.524 313.81 -15713 -114.5 6.3386E-02 -1.2849E-05 448.15 765.96982 diheptyl ether C14H30O 214.392 18.494 -3611.2 -3.249 - - 426.21 692.83983 diheptyl sulfide C14H30S 230.458 7.7864 -3230.1 0 - - 442.66 762.23984 diheptylamine C14H31N 213.407 9.0986 -3389.6 0 - - 442.06 706.4985 dihexadecylamine C32H67N 465.891 8.9154 -4502.7 0 - - 650.8 936.69986 dihexyl adipate C18H34O4 314.466 12.995 -6654.2 3.9639 -2.3327E-02 1.0417E-05 259.35 767987 dihexyl disulfide C12H26S2 234.47 317.1 -14847 -117.41 7.1405E-02 -1.6270E-05 426.15 747.1988 dihexyl ether C12H26O 186.338 10.01 -4164.1 2.8039 -1.7099E-02 8.7760E-06 230.15 658989 dihexyl sulfide C12H26S 202.404 7.8949 -3014.7 0 - - 425.16 733.68990 dihexylamine C12H27N 185.353 9.4685 -3379.2 0 - - 414.83 678.2991 2,5-dihydrofuran C4H6O 70.091 -21.959 -1393.3 14.178 -2.4916E-02 1.3232E-05 273 542992 1,3-dihydroxy-2-methylbenzene C7H8O2 124.139 33.451 -5104.9 -7.7207 - - 454.36 801.7993 1,4-dihydroxy-2-methylbenzene C7H8O2 124.139 33.711 -5289 -7.7664 - - 469.62 828.51994 1,2-dihydroxy-3-methylbenzene C7H8O2 124.139 33.195 -4931 -7.6748 - - 439.95 776.37995 1,3-dihydroxy-4-methylbenzene C7H8O2 124.139 33.525 -5156.1 -7.7337 - - 458.6 809.15996 1,2-dihydroxy-4-methylbenzene C7H8O2 124.139 33.347 -5033.3 -7.7021 - - 448.43 791.27997 1,3-dihydroxy-5-methylbenzene C7H8O2 124.139 33.767 -5330 -7.7762 - - 473.01 834.47998 1,3-diiodo-2-(iodomethyl)-propane C4H7I3 435.813 31.066 -4807.1 -7.1668 - - 456.57 856.37999 1,3-diiodo-2,2-dimethylpropane C5H10I2 323.943 29.42 -4026 -6.8378 - - 395.24 752.99

1000 1,1-diiodo-2,2-dimethylpropane C5H10I2 323.943 29.306 -3993.1 -6.8183 - - 394.16 759.041001 1,3-diiodo-2-ethylpropane C5H10I2 323.943 29.735 -4118.1 -6.8968 - - 399.08 744.51002 1,1-diiodo-2-methylbutane C5H10I2 323.943 29.605 -4082.6 -6.8731 - - 397.98 750.131003 2,3-diiodo-2-methylbutane C5H10I2 323.943 29.306 -3993.1 -6.8183 - - 394.16 759.041004 1,3-diiodo-2-methylbutane C5H10I2 323.943 29.605 -4082.6 -6.8731 - - 397.98 750.131005 1,2-diiodo-2-methylbutane C5H10I2 323.943 29.42 -4026 -6.8378 - - 395.24 752.991006 1,4-diiodo-2-methylbutane C5H10I2 323.943 29.735 -4118.1 -6.8968 - - 399.08 744.51007 1,1-diiodo-2-methylpropane C4H8I2 309.916 29.519 -3894 -6.8947 - - 379.58 732.321008 1,2-diiodo-2-methylpropane C4H8I2 309.916 29.352 -3841.1 -6.8642 - - 376.92 735.411009 1,3-diiodo-2-methylpropane C4H8I2 309.916 29.631 -3925.8 -6.9131 - - 380.62 726.411010 2,2-diiodo-3-methylbutane C5H10I2 323.943 29.306 -3993.1 -6.8183 - - 394.16 759.041011 1,1-diiodo-3-methylbutane C5H10I2 323.943 29.605 -4082.6 -6.8731 - - 397.98 750.131012 1,2-diiodo-3-methylbutane C5H10I2 323.943 29.605 -4082.6 -6.8731 - - 397.98 750.131013 1,3-diiodo-3-methylbutane C5H10I2 323.943 29.42 -4026 -6.8378 - - 395.24 752.991014 1,1-diiodobutane C4H8I2 309.916 29.631 -3925.8 -6.9131 - - 380.62 726.411015 1,4-diiodobutane C4H8I2 309.916 29.75 -3958.8 -6.9337 - - 381.67 720.711016 1,2-diiodobutane C4H8I2 309.916 975.5 -30154 -388.94 3.2576E-01 -1.0110E-04 383.15 726.411017 2,3-diiodobutane C4H8I2 309.916 29.519 -3894 -6.8947 - - 379.58 732.321018 2,2-diiodobutane C4H8I2 309.916 29.352 -3841.1 -6.8642 - - 376.92 735.411019 1,3-diiodobutane C4H8I2 309.916 29.631 -3925.8 -6.9131 - - 380.62 726.411020 1,1-diiododecane C10H20I2 394.078 30.64 -5164.6 -6.9392 - - 492.98 836.2


1021 1,1-diiododocosane C22H44I2 562.4 28.723 -7063.1 -6.0681 - - 803.08 1092.81022 1,1-diiodododecane C12H24I2 422.132 29.352 -5437.5 -6.4657 - - 570.57 874.361023 1,1-diiododotriacontane C32H64I2 702.669 22.429 -6481.4 -4.5102 - - 1013.5 1396.31024 1,1-diiodoeicosane C20H40I2 534.347 30.085 -6964.3 -6.474 - - 729.17 1044.21025 1,1-diiodoethane C2H4I2 281.863 29.923 -3753.7 -7.0577 - - 361.12 723.891026 1,2-diiodoethane C2H4I2 281.863 -12.169 -2508.5 9.9834 -1.6693E-02 6.9027E-06 371.15 749.911027 1,1-diiodoheneicosane C21H42I2 548.373 28.94 -6966 -6.1321 - - 783.36 1068.11028 1,1-diiodohentriacontane C31H62I2 688.642 23.195 -6637.3 -4.6888 - - 996.88 13601029 1,1-diiodoheptacosane C27H54I2 632.535 26.565 -7141.7 -5.5188 - - 896.02 1229.71030 1,1-diiodoheptadecane C17H34I2 492.266 30.135 -6475.7 -6.5387 - - 670.94 976.521031 1,1-diiodoheptane C7H14I2 351.997 30.037 -4521.3 -6.8938 - - 436.36 780.771032 1,1-diiodoheptatriacontane C37H74I2 772.803 18.589 -5543.6 -3.6265 - - 1086.6 1605.91033 1,1-diiodohexacosane C26H52I2 618.508 27.131 -7182 -5.6572 - - 878.33 1200.31034 1,1-diiodohexadecane C16H32I2 478.239 30.045 -6283.1 -6.5377 - - 651.09 955.151035 1,1-diiodohexane C6H12I2 337.97 29.872 -4316.7 -6.8909 - - 417.67 762.61036 1,1-diiodohexatriacontane C36H72I2 758.777 19.333 -5742.6 -3.7965 - - 1073.4 1559.71037 diiodomethane CH2I2 267.836 42.455 -4052.7 -11.711 -2.8020E-10 2.2058E-06 279.25 7471038 1,1-diiodononacosane C29H58I2 660.588 25.272 -6982.3 -5.2087 - - 929.74 1292.21039 1,1-diiodononadecane C19H38I2 520.32 30.161 -6819.1 -6.5083 - - 710.02 10211040 1,1-diiodononane C9H18I2 380.051 30.426 -4946.1 -6.9195 - - 474.04 817.531041 1,1-diiodononatriacontane C39H78I2 800.857 17.176 -5145.8 -3.3052 - - 1110.9 1706.31042 1,1-diiodooctacosane C28H56I2 646.562 25.943 -7074.5 -5.3687 - - 913.17 1260.31043 1,1-diiodooctadecane C18H36I2 506.293 30.176 -6655.3 -6.5294 - - 690.59 998.461044 1,1-diiodooctane C8H16I2 366.024 30.224 -4731.3 -6.9038 - - 455.16 799.061045 1,1-diiodooctatriacontane C38H76I2 786.83 17.868 -5343.9 -3.4624 - - 1099.1 1654.71046 1,1-diiodopentacosane C25H50I2 604.481 27.634 -7194.4 -5.7824 - - 860.15 1171.91047 1,1-diiodopentadecane C15H30I2 464.212 29.914 -6080.4 -6.5281 - - 631.1 934.291048 1,4-diiodopentane C5H10I2 323.943 29.735 -4118.1 -6.8968 - - 399.08 744.51049 2,4-diiodopentane C5H10I2 323.943 29.605 -4082.6 -6.8731 - - 397.98 750.131050 2,3-diiodopentane C5H10I2 323.943 29.605 -4082.6 -6.8731 - - 397.98 750.131051 3,3-diiodopentane C5H10I2 323.943 29.42 -4026 -6.8378 - - 395.24 752.991052 1,5-diiodopentane C5H10I2 323.943 29.873 -4154.7 -6.9223 - - 400.2 739.071053 1,3-diiodopentane C5H10I2 323.943 29.735 -4118.1 -6.8968 - - 399.08 744.51054 1,2-diiodopentane C5H10I2 323.943 29.735 -4118.1 -6.8968 - - 399.08 744.51055 2,2-diiodopentane C5H10I2 323.943 29.42 -4026 -6.8378 - - 395.24 752.991056 1,1-diiodopentane C5H10I2 323.943 29.735 -4118.1 -6.8968 - - 399.08 744.51057 1,1-diiodopentatriacontane C35H70I2 744.75 20.096 -5938.7 -3.9713 - - 1059.4 1515.81058 1,3-diiodopropane C3H6I2 295.89 30.341 -4150.2 -7.0839 - - 396.97 766.971059 1,2-diiodopropane C3H6I2 295.89 953.91 -30672 -377.02 2.9971E-01 -8.7922E-05 398.15 780.491060 2,2-diiodopropane C3H6I2 295.89 29.242 -3619 -6.888 - - 354.77 709.921061 1,1-diiodopropane C3H6I2 295.89 29.565 -3740.1 -6.9417 - - 362.29 708.271062 1,1-diiodotetracontane C40H80I2 814.884 16.514 -4951.1 -3.1554 - - 1121.8 1760.91063 1,1-diiodotetracosane C24H48I2 590.454 28.069 -7178.5 -5.8931 - - 841.52 1144.61064 1,1-diiodotetradecane C14H28I2 450.185 29.75 -5870.3 -6.5117 - - 610.99 913.91065 1,1-diiodotetratriacontane C34H68I2 730.723 20.871 -6129.1 -4.1496 - - 1044.8 14741066 1,1-diiodotriacontane C30H60I2 674.615 24.563 -6867.1 -5.0408 - - 945.68 1325.41067 1,1-diiodotricosane C23H46I2 576.427 28.432 -7134.4 -5.9885 - - 822.48 1118.31068 1,1-diiodotridecane C13H26I2 436.158 29.56 -5655.2 -6.4904 - - 590.8 893.941069 1,1-diiodotritriacontane C33H66I2 716.696 21.652 -6311 -4.3298 - - 1029.4 1434.21070 1,1-diiodoundecane C11H22I2 408.105 29.132 -5219.1 -6.4397 - - 550.31 855.131071 diisobutyl ketone C9H18O 142.241 -12.906 -2881 12.212 -2.9636E-02 1.5909E-05 227.17 6151072 diisobutylamine C8H19N 129.246 22.014 -2823.4 -4.7498 -7.4792E-11 7.8720E-07 203.15 5801073 diisodecyl phthalate C28H46O4 446.671 25.522 -5682.9 -5.1698 - - 233 8871074 diisooctyl phthalate C24H38O4 390.563 24.88 -7582.1 -1.2216 -1.5470E-02 6.5101E-06 260 8511075 diisopropanolamine C6H15NO2 133.191 -36.57 -5322.5 25.621 -4.9745E-02 2.1952E-05 318.15 6721076 diisopropyl ether C6H14O 102.177 15.955 -2027.6 -2.8551 2.7662E-04 -9.9111E-14 187.65 500.051077 diisopropyl sulfide C6H14S 118.243 81.981 -4371.4 -28.802 1.8793E-02 -4.1562E-06 345.67 585.711078 diisopropylamine C6H15N 101.192 198.88 -7915.9 -73.734 4.0300E-02 -3.8643E-13 176.85 523.11079 m -diisopropylbenzene C12H18 162.275 31.844 -3809.9 -7.8983 8.3393E-11 8.1613E-07 210.02 6841080 p -diisopropylbenzene C12H18 162.275 9.3996 -3456.7 1.8257 -1.1471E-02 5.4813E-06 256.08 6891081 diketene C4H4O2 84.075 17.215 -2613.9 -3.003 -3.6848E-10 1.4806E-07 266.65 6161082 2,4'-dimethlbiphenyl C14H14 182.265 19.6 -3697.4 -3.6383 - - 492.82 788.21083 1,2-dimethoxyethane C4H10O2 90.122 34.826 -2767.4 -10.083 4.3212E-03 4.0618E-13 215.15 536.151084 dimethyl disulfide C2H6S2 94.202 36.232 -3124.1 -9.9328 2.2831E-11 3.1730E-06 188.44 6061085 dimethyl ether C2H6O 46.069 20.27 -1591.4 -4.653 -1.3178E-10 2.5623E-06 131.65 400.11086 dimethyl maleate C6H8O4 144.127 -1.9173 -3431 7.0795 -1.9039E-02 9.2324E-06 254.15 6751087 dimethyl phthalate C10H10O4 194.187 12.697 -4198.9 0.3463 -7.6524E-03 3.3490E-06 272.15 7661088 dimethyl silane C2H8Si 60.171 40.198 -2133.3 -12.269 3.7308E-10 9.1918E-06 122.93 4021089 dimethyl sulfate C2H6O4S 126.133 33.941 -3853 -8.5921 -1.1705E-10 8.2260E-07 241.35 7581090 dimethyl sulfide C2H6S 62.136 37.26 -2425.1 -11.384 5.8122E-03 8.5893E-14 174.88 503.041091 dimethyl sulfoxide C2H6OS 78.135 21.196 -3272.3 -4.216 - - 291.67 7261092 dimethyl terephthalate C10H10O4 194.187 -23.125 -2447.1 13.496 -1.5109E-02 5.5490E-06 403.8 7721093 3,5-dimethyl-(1-thiaethyl)-benzene C9H12S 152.26 19.485 -3420.3 -3.6582 - - 437.1 743.84


1094 3,4-dimethyl-(1-thiaethyl)-benzene C9H12S 152.26 19.485 -3420.3 -3.6582 - - 437.1 743.841095 2,6-dimethyl-(1-thiaethyl)-benzene C9H12S 152.26 19.485 -3420.3 -3.6582 - - 437.1 743.841096 2,5-dimethyl-(1-thiaethyl)-benzene C9H12S 152.26 19.485 -3420.3 -3.6582 - - 437.1 743.841097 2,4-dimethyl-(1-thiaethyl)-benzene C9H12S 152.26 19.485 -3420.3 -3.6582 - - 437.1 743.841098 2,3-dimethyl-(1-thiaethyl)-benzene C9H12S 152.26 19.485 -3420.3 -3.6582 - - 437.1 743.841099 2,2-dimethyl,3,3-diethylhexane C12H26 170.338 24.763 -3451.3 -5.4533 - - 348.68 655.891100 dimethyl-1,1-dimethylpropylamine C7H17N 115.219 27.451 -3108.5 -6.4125 - - 311.25 574.991101 2,3-dimethyl-1,2-butanediol C6H14O2 118.176 9.4023 -3118.8 -0.0089 - - 394.69 636.351102 3,3-dimethyl-1,2-butanediol C6H14O2 118.176 9.4023 -3110.1 -0.0089 - - 393.58 634.561103 dimethyl-1,2-dimethylpropylamine C7H17N 115.219 27.725 -3158.9 -6.4649 - - 312.06 565.31104 4,4-dimethyl-1,2-pentanediol C7H16O2 132.203 9.4342 -3376.6 -0.0084 - - 425.52 677.271105 2,3-dimethyl-1,3-butadiene C6H10 82.145 29.976 -2557.7 -7.8544 2.2361E-10 2.4591E-06 197.15 5261106 2,3-dimethyl-1,3-butanediol C6H14O2 118.176 9.4023 -3118.8 -0.0089 - - 394.69 636.351107 2,2-dimethyl-1,3-butanediol C6H14O2 118.176 9.4025 -3089.9 -0.009 - - 391.03 630.451108 2,2-dimethyl-1,3-pentanediol C7H16O2 132.203 9.4357 -3171.7 -0.0089 - - 399.7 636.171109 2,3-dimethyl-1,3-pentanediol C7H16O2 132.203 9.4342 -3376.6 -0.0084 - - 425.52 677.271110 2,2-dimethyl-1,3-propanediol C5H12O2 104.149 9.4716 -3126.7 -0.009 - - 403.15 638.51111 2,2-dimethyl-1,4-butanediol C6H14O2 118.176 9.4023 -3118.8 -0.0089 - - 394.69 636.351112 3,4-dimethyl-1,4-pentanediol C7H16O2 132.203 9.4342 -3376.6 -0.0084 - - 425.52 677.271113 2,2-dimethyl-1,5-pentanediol C7H16O2 132.203 9.5108 -3265.1 -0.0089 - - 407.6 644.631114 3,3-dimethyl-1,5-pentanediol C7H16O2 132.203 9.5108 -3265.1 -0.0089 - - 407.6 644.631115 3,3-dimethyl-1-butanol C6H14O 102.177 30.235 -3703.3 -7.0459 - - 319.59 587.61116 2,2-dimethyl-1-butanol C6H14O 102.177 32.931 -3771.6 -7.9802 - - 314.24 5891117 2,3-dimethyl-1-butanol C6H14O 102.177 31.918 -3843.8 -7.5918 - - 324.19 5991118 2,3-dimethyl-1-butene C6H12 84.161 30.361 -2449.2 -8.0866 5.7386E-11 2.9830E-06 115.89 5001119 3,3-dimethyl-1-butene C6H12 84.161 53.903 -2880.8 -18.024 1.0035E-02 -2.8642E-13 157.95 4801120 3,3-dimethyl-1-butyne C6H10 82.145 18.176 -1941.7 -3.6305 - - 230.55 491.151121 1,cis-3-dimethyl-1-ethylcyclopentane C9H18 126.242 18.092 -2558.1 -3.4301 - - 318.63 605.021122 1,trans-3-dimethyl-1-ethylcyclopentane C9H18 126.242 18.092 -2558.1 -3.4301 - - 318.63 605.021123 1,cis-2-dimethyl-1-ethylcyclopentane C9H18 126.242 18.195 -2613.2 -3.4537 - - 324.91 616.851124 1,trans-2-dimethyl-1-ethylcyclopentane C9H18 126.242 18.195 -2613.2 -3.4537 - - 324.91 616.851125 4,6-dimethyl-1-ethylnaphthalene C14H16 184.281 -7.9824 -1459.6 4.8263 - - 405.15 811.441126 2,4-dimethyl-1-ethylnaphthalene C14H16 184.281 -7.9824 -1459.6 4.8263 - - 405.15 811.441127 6,6-dimethyl-1-heptanol C9H20O 144.257 8.4515 -2524.8 -0.0081 - - 363.1 609.41128 4,6-dimethyl-1-heptanol C9H20O 144.257 8.5302 -2560.5 -0.0083 - - 364.12 606.351129 2,2-dimethyl-1-heptanol C9H20O 144.257 8.451 -2581.1 -0.008 - - 371.2 6231130 2,3-dimethyl-1-hexanol C8H18O 130.23 8.4796 -2492.4 -0.0087 - - 334.2 603.811131 5,5-dimethyl-1-hexanol C8H18O 130.23 8.3988 -2500.5 -0.0084 - - 338.94 617.991132 4,5-dimethyl-1-hexanol C8H18O 130.23 8.4791 -2536.9 -0.0085 - - 340.18 614.621133 4,4-dimethyl-1-hexanol C8H18O 130.23 8.3988 -2500.5 -0.0084 - - 338.94 617.991134 2,4-dimethyl-1-hexanol C8H18O 130.23 8.4795 -2498.8 -0.0087 - - 335.06 605.361135 3,5-dimethyl-1-hexanol C8H18O 130.23 8.4791 -2543.3 -0.0085 - - 341.04 616.171136 3,4-dimethyl-1-hexanol C8H18O 130.23 8.4792 -2531.4 -0.0085 - - 339.43 613.271137 2,5-dimethyl-1-hexanol C8H18O 130.23 8.4793 -2521 -0.0086 - - 338.05 610.771138 3,3-dimethyl-1-hexanol C8H18O 130.23 8.3988 -2495 -0.0084 - - 338.19 616.631139 2,2-dimethyl-1-hexanol C8H18O 130.23 40.969 -4769.9 -10.338 - - 348.46 605.291140 2,4-dimethyl-1-hexene C8H16 112.215 18.972 -2483.1 -3.726 - - 280.55 561.061141 4,4-dimethyl-1-hexene C8H16 112.215 20.782 -2552.1 -4.3373 - - 277.96 560.331142 2,3-dimethyl-1-hexene C8H16 112.215 19.026 -2482.3 -3.7445 - - 280.08 560.041143 2,5-dimethyl-1-hexene C8H16 112.215 18.93 -2482.9 -3.7119 - - 280.82 561.651144 3,3-dimethyl-1-hexene C8H16 112.215 21.086 -2551 -4.4407 - - 275.85 555.621145 3,4-dimethyl-1-hexene C8H16 112.215 18.989 -2486.6 -3.7331 - - 281.04 563.011146 3,5-dimethyl-1-hexene C8H16 112.215 19.891 -2494.4 -4.035 - - 275.85 551.311147 4,5-dimethyl-1-hexene C8H16 112.215 19.32 -2489.3 -3.8436 - - 279.09 558.621148 5,5-dimethyl-1-hexene C8H16 112.215 21.293 -2554.5 -4.5099 - - 274.89 553.411149 4,5-dimethyl-1-octanol C10H22O 158.284 8.5771 -2752.5 -0.0079 - - 388.79 638.341150 4,6-dimethyl-1-octanol C10H22O 158.284 8.5771 -2752.5 -0.0079 - - 388.79 638.341151 4,7-dimethyl-1-octanol C10H22O 158.284 8.5771 -2752.5 -0.0079 - - 388.79 638.341152 7,7-dimethyl-1-octanol C10H22O 158.284 8.5007 -2715.5 -0.0078 - - 387.74 641.291153 3,7-dimethyl-1-octanol C10H22O 158.284 8.5771 -2753.3 -0.0079 - - 388.91 638.541154 2,6-dimethyl-1-octanol C10H22O 158.284 8.5772 -2741.1 -0.0079 - - 387.18 635.711155 2,2-dimethyl-1-octanol C10H22O 158.284 8.5009 -2694 -0.0078 - - 384.66 636.21156 2,4-dimethyl-1-pentanol C7H16O 116.203 8.4257 -2386.2 -0.0088 - - 322.3 592.41157 4,4-dimethyl-1-pentanol C7H16O 116.203 8.3441 -2356.5 -0.0087 - - 321.83 597.31158 3,4-dimethyl-1-pentanol C7H16O 116.203 20.109 -3242.8 -3.7203 - - 333.53 600.631159 2,3-dimethyl-1-pentanol C7H16O 116.203 33.17 -4154.3 -7.8717 - - 339.05 599.261160 2,2-dimethyl-1-pentanol C7H16O 116.203 8.3445 -2318.5 -0.0088 - - 316.62 587.651161 3,3-dimethyl-1-pentanol C7H16O 116.203 36.579 -4378.4 -8.9738 - - 340.59 604.21162 2,4-dimethyl-1-pentene C7H14 98.188 16.544 -2140.7 -2.992 - - 256.84 528.741163 2,3-dimethyl-1-pentene C7H14 98.188 18.857 -2297.6 -3.7397 - - 260.4 532.721164 3,3-dimethyl-1-pentene C7H14 98.188 20.896 -2358.6 -4.4359 - - 255.99 527.741165 3,4-dimethyl-1-pentene C7H14 98.188 19.391 -2306.3 -3.921 - - 258.14 528.311166 4,4-dimethyl-1-pentene C7H14 98.188 15.998 -2034.8 -2.8481 - - 248.96 520.28


1167 4,4-dimethyl-1-pentyne C7H12 96.172 19.02 -2229.8 -3.8357 - - 259.81 538.281168 3,4-dimethyl-1-pentyne C7H12 96.172 19.426 -2296.1 -3.9417 - - 263.73 539.461169 3,3-dimethyl-1-pentyne C7H12 96.172 19.128 -2199.2 -3.8804 - - 255.38 528.911170 2,2-dimethyl-1-propanethiol C5H12S 104.216 16.086 -2256.4 -2.8015 - - 273.17 5701171 2,2-dimethyl-1-propanol C5H12O 88.15 -130.93 -499.54 63.932 -9.6510E-02 4.6921E-05 327.15 5501172 dimethyl-2,2-dimethylpropylamine C7H17N 115.219 27.438 -3102.7 -6.4096 - - 310.73 574.031173 2,3-dimethyl-2,3-butanediol C6H14O2 118.176 9.2359 -2823 -0.0093 - - 364.97 597.111174 2,3-dimethyl-2,3-diphenylbutane C18H22 238.373 90.124 -7221 -28.976 8.9691E-03 -4.1974E-13 392.15 8051175 2,3-dimethyl-2,3-pentanediol C7H16O2 132.203 9.2713 -3349 -0.008 - - 430.84 695.121176 2,4-dimethyl-2,3-pentanediol C7H16O2 132.203 9.3608 -2963.9 -0.0093 - - 377.1 604.171177 2,4-dimethyl-2,4-pentanediol C7H16O2 132.203 9.2739 -2993.5 -0.009 - - 385.08 621.291178 2,3-dimethyl-2-butanol C6H14O 102.177 33.229 -3616 -8.1442 - - 299.94 564.41179 3,3-dimethyl-2-butanol C6H14O 102.177 36.329 -3831.2 -9.136 - - 302.48 566.41180 3,3-dimethyl-2-butanone C6H12O 100.161 18.177 -2390.5 -3.4879 - - 275.94 571.51181 2,3-dimethyl-2-butene C6H12 84.161 36.298 -2737.1 -10.6 4.0594E-03 5.2266E-14 198.92 5241182 3,3-dimethyl-2-ethyl-1-butanol C8H18O 130.23 8.3267 -2418.9 -0.0084 - - 331.11 609.231183 2,3-dimethyl-2-ethyl-1-butanol C8H18O 130.23 8.3267 -2418.9 -0.0084 - - 331.11 609.231184 3,3-dimethyl-2-ethyl-1-butene C8H16 112.215 21.316 -2589.6 -4.5201 - - 279.74 568.221185 5,5-dimethyl-2-ethyl-1-hexanol C10H22O 158.284 8.4315 -2687.7 -0.0076 - - 387.57 645.721186 2,4-dimethyl-2-ethyl-1-pentanol C9H20O 144.257 8.3801 -2526.3 -0.0079 - - 367.05 620.91187 1,1-dimethyl-2-ethylcyclopentane C9H18 126.242 18.118 -2571.9 -3.4361 - - 320.2 607.981188 3,4-dimethyl-2-ethylphenol C10H14O 150.221 27.237 -4207.8 -5.9685 - - 427.96 733.031189 3,5-dimethyl-2-ethylphenol C10H14O 150.221 26.398 -4291.5 -5.6793 - - 444.15 761.51190 2,5-dimethyl-2-heptanol C9H20O 144.257 8.3804 -2492.6 -0.008 - - 362.15 612.621191 2,6-dimethyl-2-heptanol C9H20O 144.257 8.3809 -2433.2 -0.0082 - - 353.52 598.011192 2,3-dimethyl-2-heptanol C9H20O 144.257 8.3804 -2492.6 -0.008 - - 362.15 612.621193 4,6-dimethyl-2-heptanol C9H20O 144.257 8.4585 -2595.7 -0.0079 - - 372.9 625.721194 5,6-dimethyl-2-heptanol C9H20O 144.257 8.4586 -2584.6 -0.008 - - 371.3 623.041195 2,4-dimethyl-2-heptanol C9H20O 144.257 8.3804 -2492.6 -0.008 - - 362.15 612.621196 4,5-dimethyl-2-hexanol C8H18O 130.23 8.4075 -2394 -0.0088 - - 324.15 590.871197 5,5-dimethyl-2-hexanol C8H18O 130.23 8.3271 -2381.8 -0.0086 - - 326.02 599.881198 2,4-dimethyl-2-hexanol C8H18O 130.23 26.138 -3517 -5.694 - - 324.47 578.981199 3,3-dimethyl-2-hexanol C8H18O 130.23 8.3274 -2348.4 -0.0087 - - 321.46 591.481200 3,4-dimethyl-2-hexanol C8H18O 130.23 8.407 -2444.3 -0.0086 - - 330.97 603.291201 3,5-dimethyl-2-hexanol C8H18O 130.23 8.4076 -2383.8 -0.0088 - - 322.78 588.351202 4,4-dimethyl-2-hexanol C8H18O 130.23 8.3273 -2359.3 -0.0087 - - 322.94 594.211203 2,3-dimethyl-2-hexanol C8H18O 130.23 33.162 -4080.8 -7.912 - - 334.92 591.821204 2,5-dimethyl-2-hexanol C8H18O 130.23 37.279 -4296 -9.2448 - - 330.83 581.441205 2,5-dimethyl-2-hexene C8H16 112.215 20.27 -2568.3 -4.1472 - - 281.98 564.451206 2,4-dimethyl-2-hexene C8H16 112.215 19.349 -2498.7 -3.8533 - - 280.17 562.11207 2,3-dimethyl-2-hexene C8H16 112.215 18.01 -2482.3 -3.406 - - 287.42 577.661208 1,4-dimethyl-2-isopropylbenzene C11H16 148.248 19.38 -3098 -3.7051 - - 381.77 670.781209 1,3-dimethyl-2-isopropylbenzene C11H16 148.248 19.41 -3118.1 -3.7117 - - 384.06 674.781210 dimethyl-2-methylbutylamine C7H17N 115.219 27.672 -3136.4 -6.4537 - - 310.05 561.681211 3,7-dimethyl-2-octanol C10H22O 158.284 8.5082 -2719.2 -0.0078 - - 387.84 641.331212 2,7-dimethyl-2-octanol C10H22O 158.284 8.4316 -2682.1 -0.0077 - - 386.77 644.391213 2,4-dimethyl-2-octanol C10H22O 158.284 8.4316 -2682.1 -0.0077 - - 386.77 644.391214 2,3-dimethyl-2-pentanol C7H16O 116.203 29.758 -3655.7 -6.8859 - - 316.87 571.871215 2,4-dimethyl-2-pentanol C7H16O 116.203 27.31 -3443.1 -6.115 - - 311.14 563.541216 3,3-dimethyl-2-pentanol C7H16O 116.203 5.9889 -2099.2 0.7198 - - 309.54 582.971217 3,4-dimethyl-2-pentanol C7H16O 116.203 8.3522 -2321.7 -0.0088 - - 316.74 587.71218 4,4-dimethyl-2-pentanol C7H16O 116.203 29.942 -3659.7 -6.9473 - - 316.19 570.481219 3,3-dimethyl-2-pentanone C7H14O 114.188 7.6085 -1900.8 -0.0076 - - 310.98 589.071220 3,4-dimethyl-2-pentanone C7H14O 114.188 7.6828 -1937.4 -0.0077 - - 313.17 586.691221 4,4-dimethyl-2-pentanone C7H14O 114.188 7.6088 -1874.5 -0.0077 - - 306.66 580.91222 2,3-dimethyl-2-pentene C7H14 98.188 17.611 -2297.3 -3.3208 - - 268.91 553.471223 2,4-dimethyl-2-pentene C7H14 98.188 19.458 -2323.7 -3.9413 - - 259.91 533.211224 dimethyl-2-pentylamine C7H17N 115.219 27.546 -3083.9 -6.427 - - 305.34 553.211225 4,4-dimethyl-2-pentyne C7H12 96.172 19.32 -2281.2 -3.9323 - - 276.67 552.811226 1,4-dimethyl-2-phenyl benzene C14H14 182.265 18.643 -3470.7 -3.4169 - - 484.23 7961227 1,3-dimethyl-2-propylbenzene C11H16 148.248 19.758 -3223.9 -3.7925 - - 392.01 682.261228 1,4-dimethyl-2-propylbenzene C11H16 148.248 19.722 -3199.8 -3.7849 - - 389.31 677.571229 2,3-dimethyl-2-tert-butyl-1-butanol C10H22O 158.284 8.2166 -2477 -0.0076 - - 368.6 628.771230 3,3-dimethyl-2-thiabutane C5H12S 104.216 21.161 -2469.3 -4.5293 - - 335.1 5851231 3,3-dimethyl-2-thiapentane C6H14S 118.243 18.475 -2556.6 -3.5419 - - 349.65 602.511232 3,4-dimethyl-2-thiapentane C6H14S 118.243 18.739 -2595.9 -3.6057 - - 349.65 597.541233 4,4-dimethyl-2-thiapentane C6H14S 118.243 18.475 -2556.6 -3.5419 - - 349.65 602.511234 2,5-dimethyl-3,3-diethylhexane C12H26 170.338 25.535 -3462.8 -5.6935 - - 342.8 638.141235 2,4-dimethyl-3,3-diethylhexane C12H26 170.338 25.088 -3499.8 -5.5365 - - 349.86 651.921236 2,4-dimethyl-3,3-diethylpentane C11H24 156.312 23.701 -3304.2 -5.1301 - - 340.18 647.251237 2,2-dimethyl-3,3-diethylpentane C11H24 156.312 23.388 -3257.4 -5.0506 - - 339 651.511238 2,2-dimethyl-3,4-diethylhexane C12H26 170.338 25.535 -3462.8 -5.6935 - - 342.8 638.141239 2,3-dimethyl-3,4-diethylhexane C12H26 170.338 24.916 -3514.8 -5.4761 - - 352.68 657.43


1240 2,4-dimethyl-3,4-diethylhexane C12H26 170.338 25.088 -3499.8 -5.5365 - - 349.86 651.921241 2,5-dimethyl-3,4-diethylhexane C12H26 170.338 25.868 -3511 -5.7793 - - 343.93 634.391242 3,4-dimethyl-3,4-diethylhexane C12H26 170.338 24.345 -3488.2 -5.3069 - - 355.71 669.751243 2,2-dimethyl-3-ethyl-1-pentanol C9H20O 144.257 8.3801 -2525.4 -0.0079 - - 366.93 620.71244 4,4-dimethyl-3-ethyl-2-pentanol C9H20O 144.257 8.309 -2492.8 -0.0078 - - 365.95 624.081245 2,3-dimethyl-3-ethyl-2-pentanol C9H20O 144.257 8.2306 -2456.8 -0.0077 - - 364.85 627.541246 5,5-dimethyl-3-ethyl-3-hexanol C10H22O 158.284 8.2864 -2477 -0.0078 - - 364.84 617.381247 2,4-dimethyl-3-ethyl-3-isopropylpentane C12H26 170.338 24.53 -3477.3 -5.3692 - - 353.01 664.261248 2,2-dimethyl-3-ethyl-3-pentanol C9H20O 144.257 8.2313 -2383.1 -0.0079 - - 353.89 608.691249 2,4-dimethyl-3-ethyl-3-pentanol C9H20O 144.257 8.3094 -2439 -0.008 - - 358.05 610.611250 1,1-dimethyl-3-ethylcyclopentane C9H18 126.242 18.066 -2544.3 -3.4241 - - 317.06 602.061251 4,4-dimethyl-3-ethylheptane C11H24 156.312 24.55 -3298.3 -5.4012 - - 332.06 624.991252 2,4-dimethyl-3-ethylheptane C11H24 156.312 24.742 -3356.5 -5.4374 - - 335.31 625.291253 3,4-dimethyl-3-ethylheptane C11H24 156.312 24.162 -3332.3 -5.2642 - - 338.42 637.521254 3,5-dimethyl-3-ethylheptane C11H24 156.312 24.376 -3313.4 -5.3395 - - 334.89 630.561255 2,6-dimethyl-3-ethylheptane C11H24 156.312 24.875 -3345 -5.4845 - - 333.18 621.141256 2,5-dimethyl-3-ethylheptane C11H24 156.312 24.875 -3345 -5.4845 - - 333.18 621.141257 2,3-dimethyl-3-ethylheptane C11H24 156.312 24.376 -3313.4 -5.3395 - - 334.89 630.561258 2,2-dimethyl-3-ethylheptane C11H24 156.312 24.55 -3298.3 -5.4012 - - 332.06 624.991259 2,5-dimethyl-3-ethylnaphthalene C14H16 184.281 -7.9824 -1459.6 4.8263 - - 405.15 811.441260 3,4-dimethyl-3-ethyloctane C12H26 170.338 25.393 -3544.7 -5.6151 - - 350.91 648.031261 2,2-dimethyl-3-ethyloctane C12H26 170.338 25.571 -3529.6 -5.6777 - - 348.08 642.551262 2,3-dimethyl-3-ethyloctane C12H26 170.338 25.305 -3552.3 -5.5843 - - 352.33 650.771263 3,6-dimethyl-3-ethyloctane C12H26 170.338 25.437 -3540.9 -5.6306 - - 350.2 646.661264 4,4-dimethyl-3-ethyloctane C12H26 170.338 25.481 -3537.1 -5.6462 - - 349.5 645.291265 4,5-dimethyl-3-ethyloctane C12H26 170.338 25.765 -3589.9 -5.7145 - - 351.35 642.971266 2,5-dimethyl-3-ethyloctane C12H26 170.338 25.993 -3570.7 -5.7945 - - 347.79 636.161267 3,5-dimethyl-3-ethyloctane C12H26 170.338 25.571 -3529.6 -5.6777 - - 348.08 642.551268 2,6-dimethyl-3-ethyloctane C12H26 170.338 25.855 -3582.2 -5.7463 - - 349.92 640.251269 2,4-dimethyl-3-ethyloctane C12H26 170.338 25.855 -3582.2 -5.7463 - - 349.92 640.251270 2,7-dimethyl-3-ethyloctane C12H26 170.338 25.901 -3578.4 -5.7623 - - 349.21 638.891271 2,2-dimethyl-3-ethylpentane C9H20 128.258 10.104 -2614.2 0.9071 -1.0373E-02 6.3652E-06 173.68 5901272 2,4-dimethyl-3-ethylpentane C9H20 128.258 12.553 -2730.6 0.036 -1.0320E-02 6.6977E-06 150.79 5911273 2,3-dimethyl-3-ethylpentane C9H20 128.258 113.95 -5321.8 -41.997 3.1893E-02 -9.1036E-06 303.15 606.81274 2,4-dimethyl-3-ethylphenol C10H14O 150.221 27.237 -4207.8 -5.9685 - - 427.96 733.031275 2,5-dimethyl-3-ethylphenol C10H14O 150.221 27.921 -4146.3 -6.2053 - - 415.83 711.681276 2,6-dimethyl-3-ethylphenol C10H14O 150.221 27.921 -4146.3 -6.2053 - - 415.83 711.681277 2,2-dimethyl-3-heptanol C9H20O 144.257 8.3806 -2470.7 -0.0081 - - 358.97 607.231278 2,3-dimethyl-3-heptanol C9H20O 144.257 8.3808 -2449.6 -0.0082 - - 355.9 602.051279 2,6-dimethyl-3-heptanol C9H20O 144.257 8.4594 -2490.2 -0.0083 - - 357.73 600.271280 3,5-dimethyl-3-heptanol C9H20O 144.257 8.3807 -2465.2 -0.0081 - - 358.17 605.891281 3,6-dimethyl-3-heptanol C9H20O 144.257 8.3807 -2465.2 -0.0081 - - 358.17 605.891282 4,5-dimethyl-3-hexanol C8H18O 130.23 8.4078 -2361 -0.0089 - - 319.68 582.721283 2,4-dimethyl-3-hexanol C8H18O 130.23 5.2342 -2163.2 1.0015 - - 320.75 588.351284 2,5-dimethyl-3-hexanol C8H18O 130.23 24.621 -3503.4 -5.1727 - - 330.9 5871285 2,3-dimethyl-3-hexanol C8H18O 130.23 15.656 -2848.4 -2.3425 - - 324.67 589.221286 5,5-dimethyl-3-hexanol C8H18O 130.23 19.839 -3102.3 -3.6806 - - 323.04 582.121287 3,5-dimethyl-3-hexanol C8H18O 130.23 9.233 -2368 -0.2977 - - 316.2 580.751288 2,2-dimethyl-3-hexanol C8H18O 130.23 3.0106 -1960.5 1.6855 - - 315.1 586.351289 4,4-dimethyl-3-hexanol C8H18O 130.23 18.587 -3057.4 -3.2749 - - 326.9 590.311290 3,4-dimethyl-3-hexanol C8H18O 130.23 24.062 -3384.9 -5.0291 - - 324.44 580.751291 4,4-dimethyl-3-isopropyl-1-pentanol C10H22O 158.284 8.3635 -2490.3 -0.008 - - 362.72 608.91292 3,4-dimethyl-3-isopropyl-2-pentanol C10H22O 158.284 8.2888 -2456.4 -0.0079 - - 361.7 610.961293 2,4-dimethyl-3-isopropyl-3-pentanol C10H22O 158.284 8.2883 -2519.1 -0.0077 - - 370.94 626.571294 1,2-dimethyl-3-isopropylbenzene C11H16 148.248 19.449 -3144 -3.7201 - - 387.01 679.931295 2,4-dimethyl-3-isopropylheptane C12H26 170.338 25.775 -3518.5 -5.7468 - - 345.35 637.131296 2,2-dimethyl-3-isopropylheptane C12H26 170.338 25.535 -3462.8 -5.6935 - - 342.8 638.141297 2,5-dimethyl-3-isopropylheptane C12H26 170.338 25.868 -3511 -5.7793 - - 343.93 634.391298 2,6-dimethyl-3-isopropylheptane C12H26 170.338 25.831 -3514 -5.7663 - - 344.5 635.481299 2,3-dimethyl-3-isopropylheptane C12H26 170.338 25.044 -3503.6 -5.5213 - - 350.56 653.291300 2,4-dimethyl-3-isopropylhexane C11H24 156.312 24.616 -3298.3 -5.4217 - - 331.46 623.651301 2,2-dimethyl-3-isopropylhexane C11H24 156.312 24.424 -3240.8 -5.3854 - - 328.22 623.441302 2,3-dimethyl-3-isopropylhexane C11H24 156.312 24.076 -3270.5 -5.2622 - - 333.85 634.641303 2,5-dimethyl-3-isopropylhexane C11H24 156.312 24.841 -3279.5 -5.5015 - - 327.93 616.71304 2,4-dimethyl-3-isopropylpentane C10H22 142.285 86.981 -4869.2 -30.383 1.8437E-02 -3.7507E-06 313.15 614.41305 dimethyl-3-methylbutylamine C7H17N 115.219 27.643 -3124.3 -6.4476 - - 308.96 559.731306 2,7-dimethyl-3-octanol C10H22O 158.284 8.5091 -2619.2 -0.0081 - - 373.57 617.731307 2,3-dimethyl-3-octanol C10H22O 158.284 8.4326 -2556.4 -0.008 - - 368.63 614.171308 3,5-dimethyl-3-octanol C10H22O 158.284 8.4324 -2577.1 -0.008 - - 371.62 619.151309 2,2-dimethyl-3-octanol C10H22O 158.284 8.4324 -2582.7 -0.008 - - 372.42 620.481310 3,7-dimethyl-3-octanol C10H22O 158.284 8.4323 -2594.5 -0.0079 - - 374.14 623.331311 3,6-dimethyl-3-octanol C10H22O 158.284 8.4325 -2572.4 -0.008 - - 370.95 618.021312 2,4-dimethyl-3-pentanol C7H16O 116.203 23.311 -3246.5 -4.7991 - - 314.44 568.11


1313 2,2-dimethyl-3-pentanol C7H16O 116.203 24.18 -3258.2 -5.1057 - - 311.91 567.711314 2,3-dimethyl-3-pentanol C7H16O 116.203 25.286 -3363 -5.4527 - - 315.5 573.261315 2,2-dimethyl-3-pentanone C7H14O 114.188 7.6088 -1874.5 -0.0077 - - 306.66 580.91316 2,4-dimethyl-3-pentanone C7H14O 114.188 39.966 -3480.5 -11.093 -3.3888E-10 3.1900E-06 204.81 5761317 dimethyl-3-pentylamine C7H17N 115.219 27.696 -3146.8 -6.4589 - - 310.98 563.351318 2,4-dimethyl-3-propyl-3-pentanol C10H22O 158.284 8.3634 -2496.6 -0.008 - - 363.63 610.431319 1,2-dimethyl-3-propylbenzene C11H16 148.248 19.791 -3246.4 -3.7996 - - 394.55 686.651320 2,2-dimethyl-3-tert-butylhexane C12H26 170.338 24.631 -3392.4 -5.4351 - - 344.8 654.481321 2,2-dimethyl-3-thiapentane C6H14S 118.243 17.695 -2458.3 -3.3018 - - 345.86 591.111322 2,2-dimethyl-4,4-diethylhexane C12H26 170.338 24.763 -3451.3 -5.4533 - - 348.68 655.891323 2,3-dimethyl-4,4-diethylhexane C12H26 170.338 24.916 -3514.8 -5.4761 - - 352.68 657.431324 3,3-dimethyl-4,4-diethylhexane C12H26 170.338 24.345 -3488.2 -5.3069 - - 355.71 669.751325 2,2-dimethyl-4-ethyl-3-hexanol C10H22O 158.284 8.3633 -2513 -0.008 - - 366.02 614.441326 2,4-dimethyl-4-ethyl-3-hexanol C10H22O 158.284 8.3633 -2512.2 -0.008 - - 365.9 614.241327 3,5-dimethyl-4-ethylheptane C11H24 156.312 24.654 -3364.2 -5.4064 - - 336.73 628.051328 2,3-dimethyl-4-ethylheptane C11H24 156.312 24.742 -3356.5 -5.4374 - - 335.31 625.291329 2,4-dimethyl-4-ethylheptane C11H24 156.312 24.82 -3275.8 -5.4966 - - 327.83 616.641330 2,5-dimethyl-4-ethylheptane C11H24 156.312 24.92 -3341.2 -5.5004 - - 332.47 619.751331 2,6-dimethyl-4-ethylheptane C11H24 156.312 25.149 -3322.1 -5.5813 - - 328.92 612.841332 3,3-dimethyl-4-ethylheptane C11H24 156.312 24.376 -3313.4 -5.3395 - - 334.89 630.561333 3,4-dimethyl-4-ethylheptane C11H24 156.312 24.332 -3317.2 -5.3242 - - 335.59 631.951334 2,2-dimethyl-4-ethylheptane C11H24 156.312 24.912 -3268.3 -5.5291 - - 326.42 613.861335 1,2-dimethyl-4-ethylnaphthalene C14H16 184.281 -7.9824 -1459.6 4.8263 - - 405.15 811.441336 2,5-dimethyl-4-ethyloctane C12H26 170.338 26.086 -3563.1 -5.8272 - - 346.36 633.441337 2,4-dimethyl-4-ethyloctane C12H26 170.338 25.799 -3510.8 -5.7579 - - 344.54 635.71338 2,6-dimethyl-4-ethyloctane C12H26 170.338 26.179 -3555.5 -5.8602 - - 344.94 630.721339 2,3-dimethyl-4-ethyloctane C12H26 170.338 25.855 -3582.2 -5.7463 - - 349.92 640.251340 2,7-dimethyl-4-ethyloctane C12H26 170.338 26.179 -3555.5 -5.8602 - - 344.94 630.721341 3,6-dimethyl-4-ethyloctane C12H26 170.338 25.901 -3578.4 -5.7623 - - 349.21 638.891342 4,5-dimethyl-4-ethyloctane C12H26 170.338 25.393 -3544.7 -5.6151 - - 350.91 648.031343 3,4-dimethyl-4-ethyloctane C12H26 170.338 25.349 -3548.5 -5.5996 - - 351.62 649.41344 3,5-dimethyl-4-ethyloctane C12H26 170.338 25.855 -3582.2 -5.7463 - - 349.92 640.251345 2,2-dimethyl-4-ethyloctane C12H26 170.338 25.986 -3495.9 -5.8237 - - 341.7 630.231346 3,3-dimethyl-4-ethyloctane C12H26 170.338 25.481 -3537.1 -5.6462 - - 349.5 645.291347 3,5-dimethyl-4-ethylphenol C10H14O 150.221 26.512 -4279.5 -5.7188 - - 441.84 757.441348 2,6-dimethyl-4-ethylphenol C10H14O 150.221 27.867 -4151 -6.1865 - - 416.76 713.321349 2,3-dimethyl-4-ethylphenol C10H14O 150.221 27.459 -4187.2 -6.0454 - - 423.92 725.911350 2,5-dimethyl-4-ethylphenol C10H14O 150.221 27.921 -4146.3 -6.2053 - - 415.83 711.681351 2,2-dimethyl-4-heptanol C9H20O 144.257 8.3808 -2449.6 -0.0082 - - 355.9 602.051352 2,4-dimethyl-4-heptanol C9H20O 144.257 8.3809 -2435.4 -0.0082 - - 353.84 598.551353 3,3-dimethyl-4-heptanol C9H20O 144.257 8.3807 -2460.6 -0.0081 - - 357.5 604.741354 3,5-dimethyl-4-heptanol C9H20O 144.257 8.4589 -2556.9 -0.0081 - - 367.31 616.341355 2,6-dimethyl-4-heptanol C9H20O 144.257 10.922 -4189.1 3.2601 -2.1994E-02 1.2379E-05 208 6031356 1,2-dimethyl-4-isopropylbenzene C11H16 148.248 19.441 -3138.2 -3.7182 - - 386.35 678.791357 1,3-dimethyl-4-isopropylbenzene C11H16 148.248 19.411 -3118.9 -3.7119 - - 384.14 674.931358 3,5-dimethyl-4-isopropylheptane C12H26 170.338 25.684 -3526 -5.7145 - - 346.77 639.861359 2,3-dimethyl-4-isopropylheptane C12H26 170.338 25.775 -3518.5 -5.7468 - - 345.35 637.131360 2,4-dimethyl-4-isopropylheptane C12H26 170.338 25.443 -3470.1 -5.6614 - - 344.21 640.891361 2,5-dimethyl-4-isopropylheptane C12H26 170.338 25.914 -3507.3 -5.7957 - - 343.22 633.021362 3,3-dimethyl-4-isopropylheptane C12H26 170.338 25.353 -3477.5 -5.6296 - - 345.62 643.651363 2,6-dimethyl-4-isopropylheptane C12H26 170.338 26.2 -3485 -5.8963 - - 338.97 624.81364 3,4-dimethyl-4-isopropylheptane C12H26 170.338 25.044 -3503.6 -5.5213 - - 350.56 653.291365 2,2-dimethyl-4-isopropylheptane C12H26 170.338 25.91 -3433.5 -5.8255 - - 337.16 627.121366 2,4-dimethyl-4-octanol C10H22O 158.284 8.4325 -2566.1 -0.008 - - 370.03 616.491367 2,5-dimethyl-4-octanol C10H22O 158.284 8.5092 -2601.5 -0.0081 - - 371.05 613.561368 2,6-dimethyl-4-octanol C10H22O 158.284 8.5092 -2601.5 -0.0081 - - 371.05 613.561369 3,4-dimethyl-4-octanol C10H22O 158.284 8.4325 -2566.1 -0.008 - - 370.03 616.491370 3,6-dimethyl-4-octanol C10H22O 158.284 8.5092 -2601.5 -0.0081 - - 371.05 613.561371 4,6-dimethyl-4-octanol C10H22O 158.284 8.4325 -2566.1 -0.008 - - 370.03 616.491372 4,7-dimethyl-4-octanol C10H22O 158.284 8.4325 -2572.4 -0.008 - - 370.95 618.021373 2,2-dimethyl-4-octanol C10H22O 158.284 8.4326 -2561.4 -0.008 - - 369.35 615.361374 2,7-dimethyl-4-octanol C10H22O 158.284 8.5092 -2601.5 -0.0081 - - 371.05 613.561375 1,3-dimethyl-4-phenyl benzene C14H14 182.265 19.453 -3643.7 -3.6066 - - 488.88 783.21376 1,3-dimethyl-4-propylbenzene C11H16 148.248 19.747 -3216.6 -3.7902 - - 391.2 680.841377 1,2-dimethyl-4-propylbenzene C11H16 148.248 19.772 -3233.3 -3.7955 - - 393.08 684.11378 3,3-dimethyl-4-propylheptane C12H26 170.338 25.571 -3529.6 -5.6777 - - 348.08 642.551379 2,5-dimethyl-4-propylheptane C12H26 170.338 26.179 -3555.5 -5.8602 - - 344.94 630.721380 2,3-dimethyl-4-propylheptane C12H26 170.338 25.993 -3570.7 -5.7945 - - 347.79 636.161381 2,2-dimethyl-4-propylheptane C12H26 170.338 26.129 -3484.7 -5.8741 - - 339.58 626.121382 2,6-dimethyl-4-propylheptane C12H26 170.338 26.438 -3535.1 -5.9512 - - 341.1 623.361383 3,4-dimethyl-4-propylheptane C12H26 170.338 25.481 -3537.1 -5.6462 - - 349.5 645.291384 3,5-dimethyl-4-propylheptane C12H26 170.338 25.901 -3578.4 -5.7623 - - 349.21 638.891385 2,4-dimethyl-4-propylheptane C12H26 170.338 25.892 -3503.3 -5.7906 - - 343.12 632.97


1386 2,2-dimethyl-5-ethylheptane C11H24 156.312 24.729 -3283.2 -5.4644 - - 329.24 619.431387 2,3-dimethyl-5-ethylheptane C11H24 156.312 24.786 -3352.7 -5.453 - - 334.6 623.91388 2,4-dimethyl-5-ethylheptane C11H24 156.312 24.875 -3345 -5.4845 - - 333.18 621.141389 2,5-dimethyl-5-ethylheptane C11H24 156.312 24.462 -3305.8 -5.3702 - - 333.48 627.771390 3,3-dimethyl-5-ethylheptane C11H24 156.312 24.595 -3294.5 -5.4169 - - 331.36 623.61391 3,4-dimethyl-5-ethylheptane C11H24 156.312 24.611 -3368 -5.391 - - 337.44 629.431392 1,3-dimethyl-5-ethylnaphthalene C14H16 184.281 -7.9824 -1459.6 4.8263 - - 405.15 811.441393 1,4-dimethyl-5-ethylnaphthalene C14H16 184.281 7.756 -2891 0.0229 - - 424.15 811.441394 3,5-dimethyl-5-ethyloctane C12H26 170.338 25.845 -3507.1 -5.7742 - - 343.83 634.331395 4,4-dimethyl-5-ethyloctane C12H26 170.338 25.571 -3529.6 -5.6777 - - 348.08 642.551396 3,3-dimethyl-5-ethyloctane C12H26 170.338 25.799 -3510.8 -5.7579 - - 344.54 635.71397 2,5-dimethyl-5-ethyloctane C12H26 170.338 25.707 -3518.3 -5.7255 - - 345.95 638.441398 2,2-dimethyl-5-ethyloctane C12H26 170.338 25.892 -3503.3 -5.7906 - - 343.12 632.971399 2,3-dimethyl-5-ethyloctane C12H26 170.338 25.993 -3570.7 -5.7945 - - 347.79 636.161400 2,6-dimethyl-5-ethyloctane C12H26 170.338 25.947 -3574.6 -5.7784 - - 348.5 637.531401 2,4-dimethyl-5-ethyloctane C12H26 170.338 26.039 -3566.9 -5.8108 - - 347.08 634.81402 3,4-dimethyl-5-ethyloctane C12H26 170.338 25.81 -3586 -5.7303 - - 350.63 641.611403 2,4-dimethyl-5-ethylphenol C10H14O 150.221 27.23 -4208.5 -5.9662 - - 428.08 733.241404 3,4-dimethyl-5-ethylphenol C10H14O 150.221 27.23 -4208.5 -5.9662 - - 428.08 733.241405 2,3-dimethyl-5-ethylphenol C10H14O 150.221 27.459 -4187.2 -6.0454 - - 423.92 725.911406 1,3-dimethyl-5-isopropylbenzene C11H16 148.248 19.361 -3085.8 -3.701 - - 380.38 668.351407 1,3-dimethyl-5-phenyl benzene C14H14 182.265 19.786 -3737.5 -3.6829 - - 494.1 7851408 1,3-dimethyl-5-propylbenzene C11H16 148.248 19.7 -3184.9 -3.78 - - 387.62 674.651409 1,3-dimethyl-6-ethylnaphthalene C14H16 184.281 5.825 -2715.4 0.6122 - - 422.15 811.441410 1,4-dimethyl-6-ethylnaphthalene C14H16 184.281 -1.2147 -2075.2 2.7607 - - 414.15 811.441411 3,3-dimethyl-6-ethyloctane C12H26 170.338 25.571 -3529.6 -5.6777 - - 348.08 642.551412 2,4-dimethyl-6-ethyloctane C12H26 170.338 26.086 -3563.1 -5.8272 - - 346.36 633.441413 3,4-dimethyl-6-ethyloctane C12H26 170.338 25.81 -3586 -5.7303 - - 350.63 641.611414 4,4-dimethyl-6-ethyloctane C12H26 170.338 25.799 -3510.8 -5.7579 - - 344.54 635.71415 3,5-dimethyl-6-ethyloctane C12H26 170.338 25.855 -3582.2 -5.7463 - - 349.92 640.251416 2,2-dimethyl-6-ethyloctane C12H26 170.338 25.707 -3518.3 -5.7255 - - 345.95 638.441417 2,5-dimethyl-6-ethyloctane C12H26 170.338 25.855 -3582.2 -5.7463 - - 349.92 640.251418 2,6-dimethyl-6-ethyloctane C12H26 170.338 25.481 -3537.1 -5.6462 - - 349.5 645.291419 2,3-dimethyl-6-ethyloctane C12H26 170.338 25.765 -3589.9 -5.7145 - - 351.35 642.971420 2,4-dimethyl-6-ethylphenol C10H14O 150.221 27.914 -4146.9 -6.2028 - - 415.95 711.891421 2,5-dimethyl-6-ethylphenol C10H14O 150.221 27.921 -4146.3 -6.2053 - - 415.83 711.681422 3,4-dimethyl-6-ethylphenol C10H14O 150.221 27.237 -4207.8 -5.9685 - - 427.96 733.031423 2,3-dimethyl-6-ethylphenol C10H14O 150.221 27.459 -4187.2 -6.0454 - - 423.92 725.911424 1,2-dimethyl-7-ethylnaphthalene C14H16 184.281 -6.5736 -1587.8 4.3963 - - 407.15 811.441425 N,N'-dimethylacetamide C4H9NO 87.122 27.842 -3337.9 -6.6412 2.4260E-10 9.8824E-07 253.15 6581426 dimethylacetylene C4H6 54.092 21.858 -2001 -5.1054 1.1247E-03 -3.2651E-12 240.91 488.151427 dimethylaluminum chloride C2H6AlCl 92.504 15.293 -2547.8 -1.9137 -3.3108E-03 1.6919E-06 252.15 6191428 dimethylamine C2H7N 45.085 36.918 -2496.5 -10.417 -1.6287E-09 4.6496E-06 180.96 437.651429 p -dimethylaminobenzaldehyde C9H11NO 149.193 31.125 -4180.7 -8.176 2.5709E-03 3.2343E-13 348 8321430 N,N'-dimethylaniline C8H11N 121.182 20.177 -3109.5 -4.0127 5.8538E-10 3.5387E-07 275.6 687.151431 2,6-dimethylbiphenyl C14H14 182.265 19.669 -3646.9 -3.6588 - - 483.23 768.11432 3,4-dimethylbiphenyl C14H14 182.265 19.675 -3759.8 -3.6515 - - 500.11 801.21433 2,2'-dimethylbiphenyl C14H14 182.265 19.662 -3619.9 -3.657 - - 478.85 761.61434 2,3-dimethylbiphenyl C14H14 182.265 19.304 -3663.4 -3.5662 - - 495.66 8021435 4,4'-dimethylbiphenyl C14H14 182.265 19.643 -3812.2 -3.6429 - - 509.68 817.71436 3,4'-dimethylbiphenyl C14H14 182.265 19.307 -3688.8 -3.5675 - - 500.02 808.31437 3,3'-dimethylbiphenyl C14H14 182.265 20.211 -3887.6 -3.7771 - - 504.89 796.11438 2,3-dimethylbutanal C6H12O 100.161 21.157 -2725.8 -4.3363 - - 306.31 567.641439 2,2-dimethylbutanal C6H12O 100.161 21.205 -2647.5 -4.3875 - - 298.51 558.821440 3,3-dimethylbutanal C6H12O 100.161 21.205 -2647.5 -4.3875 - - 298.51 558.821441 2,3-dimethylbutane C6H14 86.177 33.632 -2552.4 -9.3142 1.4759E-10 3.9140E-06 145.19 499.981442 2,2-dimethylbutane C6H14 86.177 33.129 -2452.7 -9.2016 -4.7077E-10 4.1755E-06 174.28 488.781443 2,2-dimethylbutanenitrile C6H11N 97.16 28.006 -3258.2 -6.5365 - - 321.21 588.31444 2,3-dimethylbutanenitrile C6H11N 97.16 28.15 -3280.8 -6.5649 - - 321.13 582.41445 3,3-dimethylbutanenitrile C6H11N 97.16 28.146 -3321.1 -6.5654 - - 326.84 598.541446 dimethylbutylamine C6H15N 101.192 26.619 -2824.4 -6.2557 - - 290.08 556.71447 1,trans-3-dimethyl-cis-2-ethylcyclopentane C9H18 126.242 18.247 -2611.9 -3.4749 - - 324.75 610.051448 1,cis-3-dimethyl-cis-2-ethylcyclopentane C9H18 126.242 18.348 -2667.1 -3.4978 - - 331.02 621.751449 5,5-dimethyl-cis-2-hexene C8H16 112.215 21.072 -2564.1 -4.4362 - - 277.75 561.871450 3,4-dimethyl-cis-2-hexene C8H16 112.215 18.711 -2490.6 -3.6407 - - 283.64 570.011451 3,5-dimethyl-cis-2-hexene C8H16 112.215 19.142 -2494 -3.7848 - - 281.04 564.151452 4,5-dimethyl-cis-2-hexene C8H16 112.215 19.519 -2503.3 -3.9112 - - 279.74 562.011453 4,4-dimethyl-cis-2-hexene C8H16 112.215 21.148 -2563.2 -4.4622 - - 277.15 560.541454 3,4-dimethyl-cis-2-pentene C7H14 98.188 18.6 -2307.7 -3.6542 - - 263.63 542.111455 4,4-dimethyl-cis-2-pentene C7H14 98.188 16.947 -2136.7 -3.1482 - - 255.31 534.971456 1,cis-2-dimethyl-cis-3-ethylcyclopentane C9H18 126.242 18.348 -2667.1 -3.4978 - - 331.02 621.751457 1,trans-2-dimethyl-cis-3-ethylcyclopentane C9H18 126.242 18.17 -2570.6 -3.4572 - - 320.04 601.271458 3,4-dimethyl-cis-3-hexene C8H16 112.215 17.924 -2478 -3.3782 - - 287.53 578


1459 2,5-dimethyl-cis-3-hexene C8H16 112.215 17.291 -2312.3 -3.2035 - - 272.36 550.281460 2,4-dimethyl-cis-3-hexene C8H16 112.215 19.526 -2500 -3.9124 - - 279.13 559.761461 2,3-dimethyl-cis-3-hexene C8H16 112.215 18.921 -2492 -3.711 - - 282.33 567.081462 2,2-dimethyl-cis-3-hexene C8H16 112.215 18.527 -2391.7 -3.6184 - - 274.86 559.691463 1,cis-2-dimethyl-cis-4-ethylcyclopentane C9H18 126.242 18.286 -2632.6 -3.4836 - - 327.1 614.431464 1,trans-3-dimethyl-cis-4-ethylcyclopentane C9H18 126.242 18.802 -2936.1 -3.5984 - - 361.61 678.781465 1,cis-3-dimethyl-cis-4-ethylcyclopentane C9H18 126.242 18.26 -2618.8 -3.4778 - - 325.53 611.511466 1,trans-2-dimethyl-cis-4-ethylcyclopentane C9H18 126.242 18.196 -2584.3 -3.4632 - - 321.61 604.21467 1,4a-dimethyl-cis-decahydronaphthalene C12H22 166.307 18.488 -3099.4 -3.4618 - - 418.04 707.091468 1,trans-2-dimethylcyclobutane C6H12 84.161 15.916 -1971.1 -2.8217 - - 281.42 513.51469 1,1-dimethylcyclobutane C6H12 84.161 15.823 -1948.6 -2.7895 - - 278.18 514.041470 1,cis-2-dimethylcyclobutane C6H12 84.161 16.038 -2024 -2.8522 - - 288.22 525.831471 1,cis-3-dimethylcyclobutane C6H12 84.161 15.924 -1974.4 -2.8237 - - 281.84 514.271472 1,trans-3-dimethylcyclobutane C6H12 84.161 15.877 -1954.6 -2.8119 - - 279.3 509.641473 cis -1,4-dimethylcyclohexane C8H16 112.215 31.915 -3025.3 -8.3613 5.7055E-12 1.9673E-06 185.72 598.151474 1,1-dimethylcyclohexane C8H16 112.215 33.133 -3008.4 -8.8498 -4.3621E-10 2.3704E-06 239.66 591.151475 cis -1,2-dimethylcyclohexane C8H16 112.215 32.164 -3072.8 -8.4344 6.8943E-10 1.9558E-06 223.16 606.151476 trans -1,2-dimethylcyclohexane C8H16 112.215 31.936 -2988.9 -8.4129 -6.9874E-11 2.1641E-06 184.99 596.151477 trans -1,3-dimethylcyclohexane C8H16 112.215 32.438 -3055 -8.5372 2.2892E-10 2.0099E-06 183.05 5981478 trans -1,4-dimethylcyclohexane C8H16 112.215 32.573 -2987.2 -8.6494 -2.1355E-09 2.2946E-06 236.21 590.151479 cis -1,3-dimethylcyclohexane C8H16 112.215 32.478 -3006.7 -8.5896 7.0258E-11 2.1739E-06 197.58 591.151480 1,5-dimethylcyclohexene C8H14 110.199 17.771 -2483.9 -3.3414 - - 312.04 6061481 3,cis-6-dimethylcyclohexene C8H14 110.199 17.7 -2447.3 -3.3248 - - 307.85 597.921482 1,3-dimethylcyclohexene C8H14 110.199 17.759 -2477.7 -3.3386 - - 311.33 604.641483 1,4-dimethylcyclohexene C8H14 110.199 17.771 -2483.9 -3.3414 - - 312.04 6061484 1,6-dimethylcyclohexene C8H14 110.199 17.812 -2505.1 -3.3507 - - 314.47 610.681485 3,3-dimethylcyclohexene C8H14 110.199 17.606 -2425.4 -3.2929 - - 305.19 599.771486 3,cis-4-dimethylcyclohexene C8H14 110.199 17.7 -2447.3 -3.3248 - - 307.85 597.921487 3,trans-4-dimethylcyclohexene C8H14 110.199 17.7 -2447.3 -3.3248 - - 307.85 597.921488 3,cis-5-dimethylcyclohexene C8H14 110.199 17.7 -2447.3 -3.3248 - - 307.85 597.921489 3,trans-5-dimethylcyclohexene C8H14 110.199 17.7 -2447.3 -3.3248 - - 307.85 597.921490 1,2-dimethylcyclohexene C8H14 110.199 17.9 -2552.1 -3.3711 - - 319.87 621.081491 3,trans-6-dimethylcyclohexene C8H14 110.199 17.7 -2447.3 -3.3248 - - 307.85 597.921492 4,4-dimethylcyclohexene C8H14 110.199 17.582 -2413.4 -3.2874 - - 303.81 597.081493 4,cis-5-dimethylcyclohexene C8H14 110.199 17.769 -2482.6 -3.3408 - - 311.89 605.711494 4,trans-5-dimethylcyclohexene C8H14 110.199 17.7 -2447.3 -3.3248 - - 307.85 597.921495 cis -1,2-dimethylcyclopentane C7H14 98.188 36.362 -3002.5 -10.07 -1.0435E-09 3.3726E-06 219.26 565.151496 cis -1,3-dimethylcyclopentane C7H14 98.188 35.426 -2728.6 -10.444 4.6608E-03 1.7565E-14 139.45 5511497 trans -1,3-dimethylcyclopentane C7H14 98.188 53.191 -3312.1 -17.277 8.3107E-03 5.0896E-14 139.18 5531498 trans -1,2-dimethylcyclopentane C7H14 98.188 36.811 -2953.6 -10.275 -4.6212E-12 3.6730E-06 155.58 553.151499 1,1-dimethylcyclopentane C7H14 98.188 58.194 -3415.1 -19.294 9.6704E-03 -2.4361E-15 203.36 5471500 1,2-dimethylcyclopentene C7H12 96.172 17.401 -2331 -3.2455 - - 294.72 579.441501 3,trans-5-dimethylcyclopentene C7H12 96.172 17.191 -2232.7 -3.1953 - - 283.43 557.421502 3,trans-4-dimethylcyclopentene C7H12 96.172 17.191 -2232.7 -3.1953 - - 283.43 557.421503 3,cis-4-dimethylcyclopentene C7H12 96.172 17.191 -2232.7 -3.1953 - - 283.43 557.421504 3,cis-5-dimethylcyclopentene C7H12 96.172 17.191 -2232.7 -3.1953 - - 283.43 557.421505 4,4-dimethylcyclopentene C7H12 96.172 17.1 -2213.2 -3.1636 - - 280.98 559.351506 1,3-dimethylcyclopentene C7H12 96.172 17.2 -2236.8 -3.1974 - - 283.9 558.341507 1,4-dimethylcyclopentene C7H12 96.172 17.218 -2245 -3.2017 - - 284.84 560.171508 3,3-dimethylcyclopentene C7H12 96.172 17.1 -2213.2 -3.1636 - - 280.98 559.351509 1,5-dimethylcyclopentene C7H12 96.172 17.347 -2305.1 -3.2326 - - 291.74 573.631510 1,1-dimethylcyclopropane C5H10 70.134 15.175 -1715.8 -2.6151 - - 248.21 464.971511 1,trans-2-dimethylcyclopropane C5H10 70.134 15.346 -1764.8 -2.6661 - - 254.58 471.881512 1,cis-2-dimethylcyclopropane C5H10 70.134 15.501 -1823.1 -2.7061 - - 262.08 485.691513 4,6-dimethyldecane C12H26 170.338 26.117 -3631 -5.8094 - - 351.65 638.021514 4,7-dimethyldecane C12H26 170.338 26.072 -3634.9 -5.7934 - - 352.37 639.371515 5,5-dimethyldecane C12H26 170.338 25.833 -3578.1 -5.7411 - - 349.82 640.21516 2,9-dimethyldecane C12H26 170.338 25.847 -3654.5 -5.7145 - - 355.94 646.141517 2,2-dimethyldecane C12H26 170.338 25.654 -3593.5 -5.678 - - 352.66 645.651518 2,3-dimethyldecane C12H26 170.338 25.759 -3662.3 -5.6835 - - 357.37 648.851519 5,6-dimethyldecane C12H26 170.338 25.981 -3642.7 -5.7616 - - 353.8 642.081520 2,5-dimethyldecane C12H26 170.338 26.117 -3631 -5.8094 - - 351.65 638.021521 2,6-dimethyldecane C12H26 170.338 26.117 -3631 -5.8094 - - 351.65 638.021522 2,4-dimethyldecane C12H26 170.338 26.026 -3638.8 -5.7774 - - 353.08 640.721523 2,8-dimethyldecane C12H26 170.338 25.847 -3654.5 -5.7145 - - 355.94 646.141524 4,5-dimethyldecane C12H26 170.338 25.936 -3646.6 -5.7458 - - 354.51 643.431525 3,3-dimethyldecane C12H26 170.338 25.565 -3601.2 -5.647 - - 354.09 648.371526 3,4-dimethyldecane C12H26 170.338 25.803 -3658.4 -5.6989 - - 356.65 647.491527 3,5-dimethyldecane C12H26 170.338 26.026 -3638.8 -5.7774 - - 353.08 640.721528 3,6-dimethyldecane C12H26 170.338 25.981 -3642.7 -5.7616 - - 353.8 642.081529 3,7-dimethyldecane C12H26 170.338 25.936 -3646.6 -5.7458 - - 354.51 643.431530 3,8-dimethyldecane C12H26 170.338 25.803 -3658.4 -5.6989 - - 356.65 647.491531 4,4-dimethyldecane C12H26 170.338 25.743 -3585.8 -5.7094 - - 351.24 642.92


1532 2,7-dimethyldecane C12H26 170.338 25.936 -3646.6 -5.7458 - - 354.51 643.431533 dimethyldecylamine C12H27N 185.353 8.4312 -2820.4 0 - - 405.84 558.151534 2',3"-dimethyldiphenylmethane C15H16 196.292 20.155 -3889.7 -3.7858 - - 511.99 790.11535 4',4"-dimethyldiphenylmethane C15H16 196.292 20.195 -3926.2 -3.7937 - - 516.51 797.051536 3',4"-dimethyldiphenylmethane C15H16 196.292 20.171 -3904.3 -3.789 - - 513.8 792.881537 2',4"-dimethyldiphenylmethane C15H16 196.292 20.179 -3911.6 -3.7906 - - 514.7 794.271538 3',3"-dimethyldiphenylmethane C15H16 196.292 20.147 -3882.4 -3.7843 - - 511.09 788.711539 2',2"-dimethyldiphenylmethane C15H16 196.292 20.171 -3904.3 -3.789 - - 513.8 792.881540 3',5'-dimethyldiphenylmethane C15H16 196.292 20.147 -3882.4 -3.7843 - - 511.09 788.711541 2',3'-dimethyldiphenylmethane C15H16 196.292 20.171 -3904.3 -3.789 - - 513.8 792.881542 2',4'-dimethyldiphenylmethane C15H16 196.292 20.163 -3897 -3.7874 - - 512.9 791.491543 2',5'-dimethyldiphenylmethane C15H16 196.292 20.155 -3889.7 -3.7858 - - 511.99 790.11544 3',4'-dimethyldiphenylmethane C15H16 196.292 20.179 -3911.6 -3.7906 - - 514.7 794.271545 2',6'-dimethyldiphenylmethane C15H16 196.292 20.171 -3904.3 -3.789 - - 513.8 792.881546 dimethyldocosylamine C24H51N 353.676 8.4421 -3743.6 0 - - 578.98 824.831547 2,2-dimethyldodecane C14H30 198.392 28.26 -4113.6 -6.4062 - - 384.42 679.981548 2,4-dimethyldodecane C14H30 198.392 28.399 -4104.4 -6.4414 - - 389.57 668.891549 2,3-dimethyldodecane C14H30 198.392 28.262 -4192.9 -6.3768 - - 390.58 686.041550 dimethyldodecylamine C14H31N 213.407 8.5774 -3099.8 0 - - 435.63 714.51551 dimethyldotriacontylamine C34H71N 493.945 8.9321 -4587.8 0 - - 655.14 959.241552 dimethyleicosylamine C22H47N 325.622 8.8429 -3888.2 0 - - 563.53 802.461553 dimethylethanolamine C4H11NO 89.138 1.6173 -3507.1 6.9312 -2.6316E-02 1.5111E-05 214.15 571.821554 dimethylethylamine C4H11N 73.138 25.327 -2295.7 -6.0383 - - 243.07 5001555 N,N'-dimethylformamide C3H7NO 73.095 -47.986 -2385 28.8 -5.8596E-02 3.1386E-05 212.72 6471556 2,3-dimethylfuran C6H8O 96.129 20.849 -2568.7 -4.2805 - - 291.08 559.411557 2,5-dimethylfuran C6H8O 96.129 20.909 -2562.5 -4.3024 - - 289.93 557.131558 3,4-dimethylfuran C6H8O 96.129 21.522 -2503 -4.5259 - - 278.81 535.11559 2,4-dimethylfuran C6H8O 96.129 20.829 -2570.8 -4.2732 - - 291.47 560.171560 dimethylheneicosylamine C23H49N 339.649 8.8529 -3960.4 0 - - 571.84 813.931561 dimethylhentriacontylamine C33H69N 479.918 9.0934 -4660.4 0 - - 652.55 942.211562 dimethylheptacosylamine C29H61N 423.81 8.9041 -4331.6 0 - - 605.5 885.471563 2,2-dimethylheptadecane C19H40 268.527 33.49 -5219.3 -7.8613 - - 448.16 746.871564 2,4-dimethylheptadecane C19H40 268.527 33.76 -5173.1 -7.9507 - - 450.36 730.991565 2,3-dimethylheptadecane C19H40 268.527 33.342 -5294.8 -7.7884 - - 454.84 754.891566 dimethylheptadecylamine C19H41N 283.542 8.7948 -3649.8 0 - - 495.45 770.61567 2,5-dimethylheptane C9H20 128.258 19.076 -2668.5 -3.7033 - - 300 581.11568 2,6-dimethylheptane C9H20 128.258 49.678 -3712.8 -15.362 5.8912E-03 1.0266E-13 170.25 5791569 3,4-dimethylheptane C9H20 128.258 73.325 -4408.9 -24.822 1.3200E-02 -1.7419E-06 302.15 591.91570 3,5-dimethylheptane C9H20 128.258 51.85 -3875 -15.826 3.6661E-03 2.0126E-06 299.15 583.21571 2,3-dimethylheptane C9H20 128.258 72.938 -4420.9 -24.596 1.2655E-02 -1.4424E-06 302.15 589.61572 2,4-dimethylheptane C9H20 128.258 43.367 -3662.8 -12.245 -3.1999E-04 3.6684E-06 297.15 576.81573 4,4-dimethylheptane C9H20 128.258 64.874 -4109.8 -21.453 1.0302E-02 -7.4066E-07 297.15 585.41574 2,2-dimethylheptane C9H20 128.258 45.144 -3701.1 -12.947 7.5743E-11 3.8061E-06 160.15 576.81575 dimethylheptatriacontylamine C39H81N 564.079 9.1175 -4934.2 0 - - 655.52 1053.91576 dimethylheptylamine C9H21N 143.273 27.83 -3528.9 -6.4268 - - 353.9 495.151577 dimethylhexacosylamine C28H59N 409.783 8.8947 -4276.8 0 - - 602.07 873.231578 2,2-dimethylhexadecane C18H38 254.5 32.565 -5023 -7.6016 - - 437.07 734.971579 2,3-dimethylhexadecane C18H38 254.5 32.445 -5101.9 -7.5362 - - 443.83 742.821580 2,4-dimethylhexadecane C18H38 254.5 32.813 -4985.5 -7.6812 - - 439.91 720.011581 dimethylhexadecylamine C18H39N 269.515 8.8461 -3598 0 - - 483.71 760.91582 3,4-dimethylhexane C8H18 114.231 38.612 -3268.5 -10.752 3.6386E-09 3.2771E-06 272.04 568.81583 3,3-dimethylhexane C8H18 114.231 38.071 -3173.6 -10.617 6.3090E-11 3.3817E-06 147.05 5621584 2,5-dimethylhexane C8H18 114.231 40.026 -3264.7 -11.282 -6.5408E-10 3.6200E-06 182 5501585 2,2-dimethylhexane C8H18 114.231 38.767 -3184.1 -10.857 1.9275E-12 3.4797E-06 151.97 549.81586 2,3-dimethylhexane C8H18 114.231 57.378 -3714.3 -18.599 8.2907E-03 -2.8441E-12 272.04 563.41587 2,4-dimethylhexane C8H18 114.231 56.288 -3622.5 -18.225 8.1864E-03 8.7232E-12 272.04 553.51588 dimethylhexatriacontylamine C38H79N 550.052 8.9511 -4760 0 - - 655.97 1031.71589 dimethylhexylamine C8H19N 129.246 27.254 -3250.5 -6.3325 - - 331.01 468.151590 dimethylisobutylamine C6H15N 101.192 27.082 -2834.9 -6.3536 - - 282.61 523.111591 1,5-dimethylnaphthalene C12H12 156.227 71.614 -5939.4 -22.479 6.7276E-03 2.3898E-07 423.15 773.471592 2,7-dimethylnaphthalene C12H12 156.227 -1.7726 -3104.2 5.3361 -9.6632E-03 3.6806E-06 368.81 7781593 2,6-dimethylnaphthalene C12H12 156.227 -6.9795 -2948.8 7.4483 -1.1581E-02 4.3391E-06 383.32 7771594 2,3-dimethylnaphthalene C12H12 156.227 71.109 -5947.1 -22.272 6.5823E-03 2.5956E-07 428.15 777.781595 1,8-dimethylnaphthalene C12H12 156.227 19.03 -3561.3 -3.5073 - - 487.84 7921596 1,6-dimethylnaphthalene C12H12 156.227 31.113 -4140.3 -7.5477 -6.4435E-04 1.5135E-06 421.15 770.61597 1,4-dimethylnaphthalene C12H12 156.227 10.972 -2895.4 -1.0004 - - 421.15 776.781598 1,3-dimethylnaphthalene C12H12 156.227 13.186 -3074.3 -1.6825 - - 421.15 773.761599 1,7-dimethylnaphthalene C12H12 156.227 28.389 -4361.8 -6.3652 - - 423.15 770.61600 1,2-dimethylnaphthalene C12H12 156.227 80.953 -6565.9 -25.417 5.8637E-03 1.2737E-06 402.15 775.341601 dimethylnonacosylamine C31H65N 451.864 8.9165 -4437.1 0 - - 646.95 912.561602 dimethylnonadecylamine C21H45N 311.595 8.9735 -3906.3 0 - - 554.92 791.641603 4,4-dimethylnonane C11H24 156.312 24.765 -3348.8 -5.4481 - - 334.5 623.851604 2,5-dimethylnonane C11H24 156.312 25.045 -3399.8 -5.5154 - - 336.32 621.49


1605 3,4-dimethylnonane C11H24 156.312 24.781 -3423.3 -5.4221 - - 340.59 629.741606 3,5-dimethylnonane C11H24 156.312 25 -3403.7 -5.4996 - - 337.03 622.871607 3,6-dimethylnonane C11H24 156.312 24.912 -3411.5 -5.4684 - - 338.45 625.611608 2,6-dimethylnonane C11H24 156.312 25.045 -3399.8 -5.5154 - - 336.32 621.491609 3,3-dimethylnonane C11H24 156.312 24.589 -3364.2 -5.3862 - - 337.33 629.381610 3,7-dimethylnonane C11H24 156.312 24.824 -3419.3 -5.4375 - - 339.88 628.361611 2,4-dimethylnonane C11H24 156.312 25.09 -3395.9 -5.5312 - - 335.61 620.121612 2,3-dimethylnonane C11H24 156.312 24.738 -3427.2 -5.4069 - - 341.3 631.111613 2,2-dimethylnonane C11H24 156.312 24.677 -3356.5 -5.417 - - 335.91 626.621614 4,5-dimethylnonane C11H24 156.312 24.912 -3411.5 -5.4684 - - 338.45 625.611615 4,6-dimethylnonane C11H24 156.312 25.045 -3399.8 -5.5154 - - 336.32 621.491616 5,5-dimethylnonane C11H24 156.312 24.809 -3345 -5.4638 - - 333.79 622.471617 2,7-dimethylnonane C11H24 156.312 25 -3403.7 -5.4996 - - 337.03 622.871618 2,8-dimethylnonane C11H24 156.312 24.868 -3415.4 -5.4529 - - 339.17 626.991619 dimethylnonylamine C11H25N 171.327 8.4297 -2708.7 0 - - 388.84 538.151620 dimethyloctacosylamine C30H63N 437.837 8.4723 -4065.8 0 - - 608.47 898.561621 2,4-dimethyloctadecane C20H42 282.553 34.565 -5344.9 -8.1792 - - 460.56 742.461622 2,3-dimethyloctadecane C20H42 282.553 34.098 -5471.6 -8.0006 - - 465.57 767.451623 2,2-dimethyloctadecane C20H42 282.553 34.278 -5400.5 -8.0814 - - 458.97 759.271624 dimethyloctadecylamine C20H43N 297.568 8.8219 -3737.8 0 - - 504.91 779.71625 3,3-dimethyloctane C10H22 142.285 54.908 -4210.3 -16.83 3.9908E-03 1.7435E-06 318.15 612.11626 4,5-dimethyloctane C10H22 142.285 76.038 -4782.8 -25.49 1.2197E-02 -1.1443E-06 319.15 612.21627 3,6-dimethyloctane C10H22 142.285 49.328 -4133.5 -14.367 9.0414E-04 3.0570E-06 319.15 608.31628 3,5-dimethyloctane C10H22 142.285 67.078 -4553.8 -21.748 8.2992E-03 3.6514E-07 317.15 606.31629 4,4-dimethyloctane C10H22 142.285 52.748 -4111.2 -15.989 3.3029E-03 2.0078E-06 315.15 606.91630 3,4-dimethyloctane C10H22 142.285 68.121 -4601.9 -22.192 8.8808E-03 5.5663E-08 320.15 6141631 2,7-dimethyloctane C10H22 142.285 38.755 -3915.2 -9.8475 -4.2320E-03 5.1351E-06 319.15 602.91632 2,6-dimethyloctane C10H22 142.285 18.28 -2795.6 -3.3942 - - 318.15 603.11633 2,5-dimethyloctane C10H22 142.285 60.245 -4404.7 -18.847 5.0920E-03 1.6422E-06 317.15 6031634 2,3-dimethyloctane C10H22 142.285 66.639 -4601.4 -21.496 7.8420E-03 5.1865E-07 321.15 613.21635 2,2-dimethyloctane C10H22 142.285 3.7585 -2748.6 3.8574 -1.4111E-02 7.6942E-06 225 6021636 2,4-dimethyloctane C10H22 142.285 35.5 -3763.6 -8.6134 -5.0412E-03 5.3779E-06 316.15 599.41637 dimethyloctatriacontylamine C40H83N 578.106 8.9493 -4837.5 0 - - 653.81 1076.31638 dimethyloctylamine C10H23N 157.3 27.861 -3661.3 -6.4095 - - 368.57 514.151639 dimethylpentacosylamine C27H57N 395.757 9.0404 -4324.9 0 - - 597.34 860.61640 2,3-dimethylpentadecane C17H36 240.473 31.471 -4892 -7.264 - - 431.85 729.971641 2,4-dimethylpentadecane C17H36 240.473 31.79 -4781.1 -7.3922 - - 428.49 708.241642 2,2-dimethylpentadecane C17H36 240.473 31.566 -4810.6 -7.323 - - 425.04 722.251643 dimethylpentadecylamine C17H37N 255.488 8.7616 -3470.5 0 - - 473.35 750.51644 3,3-dimethylpentane C7H16 100.204 30.257 -2631.3 -7.9839 4.6848E-13 2.7170E-06 138.7 536.41645 2,2-dimethylpentane C7H16 100.204 6.2875 -2168.2 2.6936 -1.5525E-02 1.0917E-05 149.34 520.51646 2,4-dimethylpentane C7H16 100.204 35.944 -2846 -9.9938 8.0693E-11 3.6419E-06 153.91 519.791647 2,3-dimethylpentane C7H16 100.204 39.774 -2905 -12.012 5.1334E-03 -2.3807E-14 160 537.351648 dimethylpentatriacontylamine C37H77N 536.025 8.9476 -4720.8 0 - - 656.84 1012.31649 dimethylpentylamine C7H17N 115.219 27.066 -3072.3 -6.3193 - - 312.88 584.21650 2,2-dimethylpropanal C5H10O 86.134 20.213 -2378.1 -4.126 - - 274.05 525.741651 2,2-dimethylpropanenitrile C5H9N 83.133 27.714 -3053.5 -6.5046 - - 302.23 565.781652 2,2-dimethylpropanoic acid C5H10O2 102.133 37.143 -4342.7 -9.2118 - - 344.96 632.161653 1,2-dimethylpropyl acetate C7H14O2 130.187 27.983 -3273.5 -6.5104 - - 321.45 5761654 1,2-dimethylpropyl butanoate C9H18O2 158.241 31.289 -4291 -7.1789 - - 380.01 6081655 1,1-dimethylpropyl butanoate C9H18O2 158.241 31.523 -4316.8 -7.2338 - - 378.89 6031656 2,2-dimethylpropyl butanoate C9H18O2 158.241 30.791 -4188.4 -7.0638 - - 376.75 6071657 2,2-dimethylpropyl formate C6H12O2 116.16 27.524 -3117.1 -6.4313 - - 311.31 5751658 1,2-dimethylpropyl formate C6H12O2 116.16 28.087 -3220 -6.5591 - - 314.97 5731659 1,1-dimethylpropyl formate C6H12O2 116.16 27.669 -3100 -6.4766 - - 307.6 5701660 1,1-dimethylpropyl propanoate C8H16O2 144.214 30.339 -3931.6 -6.994 - - 357.18 5891661 1,2-dimethylpropyl propanoate C8H16O2 144.214 30.265 -3934.3 -6.9757 - - 358.75 5931662 2,2-dimethylpropyl propanoate C8H16O2 144.214 29.673 -3819.5 -6.8389 - - 355.17 5931663 2,2-dimethylpropylamine C5H13N 87.165 27.31 -2840.7 -6.4132 - - 280.23 517.11664 1,2-dimethylpropylamine C5H13N 87.165 27.616 -2922 -6.4844 - - 286.23 527.41665 1,1-dimethylpropylamine C5H13N 87.165 27.449 -2854.1 -6.4527 - - 280.45 519.31666 dimethyl-propylamine C5H13N 87.165 25.977 -2560.6 -6.1438 - - 266.93 5281667 2,3-dimethylpyridine C7H9N 107.155 17.629 -2793.6 -3.1526 - - 327.83 655.41668 2,4-dimethylpyridine C7H9N 107.155 17.854 -2786.7 -3.2316 - - 325.66 6471669 2,5-dimethylpyridine C7H9N 107.155 16.495 -2697 -2.7888 - - 324.29 644.21670 2,6-dimethylpyridine C7H9N 107.155 46.247 -3949.3 -13.162 -1.1004E-09 3.4080E-06 267 623.751671 3,4-dimethylpyridine C7H9N 107.155 17.849 -2914.6 -3.2098 - - 341.2 683.81672 3,5-dimethylpyridine C7H9N 107.155 17.735 -2862.1 -3.1805 - - 335.73 667.21673 2,8-dimethylquinoline C11H11N 157.215 31.097 -4558.1 -7.1739 - - 422.84 751.671674 5,6-dimethylquinoline C11H11N 157.215 31.421 -4773.8 -7.2326 - - 441.41 784.51675 2,6-dimethylquinoline C11H11N 157.215 18.862 -3634.7 -3.3805 - - 410.62 773.811676 2,7-dimethylquinoline C11H11N 157.215 31.324 -4707.8 -7.2151 - - 435.72 774.451677 3,4-dimethylquinoline C11H11N 157.215 31.239 -4651.1 -7.1998 - - 430.85 765.83


1678 3,6-dimethylquinoline C11H11N 157.215 31.382 -4746.9 -7.2255 - - 439.1 780.411679 6,7-dimethylquinoline C11H11N 157.215 31.435 -4783.3 -7.2351 - - 442.23 785.941680 5,7-dimethylquinoline C11H11N 157.215 31.437 -4784.7 -7.2354 - - 442.35 786.161681 3,7-dimethylquinoline C11H11N 157.215 31.396 -4756.4 -7.228 - - 439.91 781.851682 3,8-dimethylquinoline C11H11N 157.215 31.255 -4662 -7.2027 - - 431.78 767.481683 4,6-dimethylquinoline C11H11N 157.215 31.409 -4765.8 -7.2305 - - 440.72 783.281684 2,3-dimethylquinoline C11H11N 157.215 31.324 -4707.8 -7.2151 - - 435.72 774.451685 4,5-dimethylquinoline C11H11N 157.215 31.31 -4698.3 -7.2126 - - 434.91 773.011686 2,4-dimethylquinoline C11H11N 157.215 18.764 -3637.9 -3.3486 - - 411.91 776.41687 4,8-dimethylquinoline C11H11N 157.215 31.421 -4773.8 -7.2326 - - 441.41 784.51688 dimethyl-sec-butylamine C6H15N 101.192 27.388 -2951.9 -6.4203 - - 293.08 542.321689 2,4-dimethylstyrene C10H12 132.205 19.491 -3080 -3.7461 - - 366.25 679.341690 o ,a-dimethylstyrene C10H12 132.205 19.058 -2904.5 -3.6454 - - 349.56 654.951691 2,3-dimethylstyrene C10H12 132.205 19.491 -3080 -3.7461 - - 366.25 679.341692 2,6-dimethylstyrene C10H12 132.205 19.491 -3080 -3.7461 - - 366.25 679.341693 3,5-dimethylstyrene C10H12 132.205 19.491 -3080 -3.7461 - - 366.25 679.341694 2,5-dimethylstyrene C10H12 132.205 19.491 -3080 -3.7461 - - 366.25 679.341695 3,4-dimethylstyrene C10H12 132.205 19.491 -3080 -3.7461 - - 366.25 679.341696 dimethyl-tert-butylamine C6H15N 101.192 27.043 -2866.4 -6.3548 - - 288.64 545.311697 dimethyltetracosylamine C26H55N 381.73 8.8818 -4159.6 0 - - 592.18 848.751698 2,2-dimethyltetradecane C16H34 226.446 30.724 -4603.2 -7.0961 - - 412.24 708.681699 2,4-dimethyltetradecane C16H34 226.446 30.923 -4581 -7.1549 - - 416.26 695.621700 2,3-dimethyltetradecane C16H34 226.446 30.647 -4686 -7.0416 - - 419.08 716.261701 dimethyltetradecylamine C16H35N 241.461 8.7561 -3379.2 0 - - 461.02 739.41702 3,3-dimethyltetrahydrofuran C6H12O 100.161 20.046 -2500.9 -4.063 - - 292.56 573.91703 3,4-dimethyltetrahydrofuran C6H12O 100.161 19.746 -2534.2 -3.9606 - - 299.53 581.141704 2,2-dimethyltetrahydrofuran C6H12O 100.161 20.306 -2473.7 -4.1576 - - 287.37 563.411705 2,3-dimethyltetrahydrofuran C6H12O 100.161 20.175 -2487.5 -4.1161 - - 290.66 563.41706 2,4-dimethyltetrahydrofuran C6H12O 100.161 20.146 -2490.5 -4.1057 - - 291.23 564.541707 2,5-dimethyltetrahydrofuran C6H12O 100.161 14.66 -2113 -2.3411 - - 271.36 556.781708 dimethyltetratriacontylamine C36H75N 521.999 8.513 -4343.3 0 - - 656.43 992.921709 2,cis-5-dimethylthiacyclohexane C7H14S 130.254 17.299 -2588.7 -3.1565 - - 357.6 641.361710 2,2-dimethylthiacyclohexane C7H14S 130.254 17.315 -2626 -3.1503 - - 361.97 657.021711 2,cis-3-dimethylthiacyclohexane C7H14S 130.254 17.299 -2588.7 -3.1565 - - 357.6 641.361712 2,trans-3-dimethylthiacyclohexane C7H14S 130.254 17.299 -2588.7 -3.1565 - - 357.6 641.361713 2,cis-4-dimethylthiacyclohexane C7H14S 130.254 17.299 -2588.7 -3.1565 - - 357.6 641.361714 2,trans-4-dimethylthiacyclohexane C7H14S 130.254 17.299 -2588.7 -3.1565 - - 357.6 641.361715 2,trans-5-dimethylthiacyclohexane C7H14S 130.254 17.299 -2588.7 -3.1565 - - 357.6 641.361716 2,trans-6-dimethylthiacyclohexane C7H14S 130.254 17.299 -2588.7 -3.1565 - - 357.6 641.361717 4,4-dimethylthiacyclohexane C7H14S 130.254 17.315 -2626 -3.1503 - - 361.97 657.021718 3,3-dimethylthiacyclohexane C7H14S 130.254 17.315 -2626 -3.1503 - - 361.97 657.021719 3,trans-5-dimethylthiacyclohexane C7H14S 130.254 17.299 -2588.7 -3.1565 - - 357.6 641.361720 3,cis-5-dimethylthiacyclohexane C7H14S 130.254 17.299 -2588.7 -3.1565 - - 357.6 641.361721 3,trans-4-dimethylthiacyclohexane C7H14S 130.254 17.299 -2588.7 -3.1565 - - 357.6 641.361722 2,cis-6-dimethylthiacyclohexane C7H14S 130.254 17.299 -2588.7 -3.1565 - - 357.6 641.361723 3,cis-4-dimethylthiacyclohexane C7H14S 130.254 17.299 -2588.7 -3.1565 - - 357.6 641.361724 2,cis-5-dimethylthiacyclopentane C6H12S 116.227 19.176 -2686 -3.7552 - - 303.28 639.171725 3,trans-4-dimethylthiacyclopentane C6H12S 116.227 16.919 -2406.5 -3.0605 - - 334.59 607.561726 3,cis-4-dimethylthiacyclopentane C6H12S 116.227 16.919 -2406.5 -3.0605 - - 334.59 607.561727 2,2-dimethylthiacyclopentane C6H12S 116.227 16.946 -2444.6 -3.0568 - - 338.98 623.181728 2,trans-5-dimethylthiacyclopentane C6H12S 116.227 18.208 -2614.6 -3.4485 - - 302.09 638.361729 2,trans-4-dimethylthiacyclopentane C6H12S 116.227 16.919 -2406.5 -3.0605 - - 334.59 607.561730 2,cis-4-dimethylthiacyclopentane C6H12S 116.227 16.919 -2406.5 -3.0605 - - 334.59 607.561731 2,trans-3-dimethylthiacyclopentane C6H12S 116.227 16.919 -2406.5 -3.0605 - - 334.59 607.561732 2,cis-3-dimethylthiacyclopentane C6H12S 116.227 16.919 -2406.5 -3.0605 - - 334.59 607.561733 3,3-dimethylthiacyclopentane C6H12S 116.227 16.946 -2444.6 -3.0568 - - 338.98 623.181734 2,2-dimethylthiacyclopropane C4H8S 88.174 16.323 -2175 -2.8907 - - 304.44 574.841735 2,trans-3-dimethylthiacyclopropane C4H8S 88.174 16.078 -2045.4 -2.8412 - - 288.59 537.891736 2,cis-3-dimethylthiacyclopropane C4H8S 88.174 16.078 -2045.4 -2.8412 - - 288.59 537.891737 2,3-dimethylthiophene C6H8S 112.196 17.643 -2627.2 -3.2196 - - 353.11 635.31738 2,4-dimethylthiophene C6H8S 112.196 17.629 -2620.4 -3.2162 - - 352.33 6341739 2,5-dimethylthiophene C6H8S 112.196 17.584 -2593.2 -3.2061 - - 348.92 627.81740 3,4-dimethylthiophene C6H8S 112.196 17.689 -2651.6 -3.2299 - - 356.03 640.41741 3,5-dimethylthiophenol C8H10S 138.233 19.042 -3246.7 -3.5423 - - 418.69 730.981742 2,5-dimethylthiophenol C8H10S 138.233 18.93 -3165.7 -3.5186 - - 408.99 714.11743 2,4-dimethylthiophenol C8H10S 138.233 18.96 -3187.2 -3.525 - - 411.57 718.581744 2,6-dimethylthiophenol C8H10S 138.233 19.042 -3246.7 -3.5423 - - 418.69 730.981745 3,4-dimethylthiophenol C8H10S 138.233 19.042 -3246.7 -3.5423 - - 418.69 730.981746 2,3-dimethylthiophenol C8H10S 138.233 19.042 -3246.7 -3.5423 - - 418.69 730.981747 1,cis-3-dimethyl-trans-2-ethylcyclopentane C9H18 126.242 18.157 -2563.7 -3.4542 - - 319.26 599.811748 3,4-dimethyl-trans-2-hexene C8H16 112.215 18.711 -2490.6 -3.6407 - - 283.64 570.011749 4,5-dimethyl-trans-2-hexene C8H16 112.215 19.519 -2503.3 -3.9112 - - 279.74 562.011750 4,4-dimethyl-trans-2-hexene C8H16 112.215 21.148 -2563.2 -4.4622 - - 277.15 560.54


1751 3,5-dimethyl-trans-2-hexene C8H16 112.215 19.142 -2494 -3.7848 - - 281.04 564.151752 5,5-dimethyl-trans-2-hexene C8H16 112.215 21.387 -2566.2 -4.5422 - - 275.93 557.731753 4,4-dimethyl-trans-2-pentene C7H14 98.188 19.287 -2252.7 -3.9185 - - 254.17 528.631754 3,4-dimethyl-trans-2-pentene C7H14 98.188 18.363 -2306.6 -3.5741 - - 265.09 545.471755 1,trans-2-dimethyl-trans-3-ethylcyclopentane C9H18 126.242 18.26 -2618.8 -3.4778 - - 325.53 611.511756 1,cis-2-dimethyl-trans-3-ethylcyclopentane C9H18 126.242 18.26 -2618.8 -3.4778 - - 325.53 611.511757 2,2-dimethyl-trans-3-hexene C8H16 112.215 20.671 -2499.8 -4.3167 - - 273.07 552.921758 2,4-dimethyl-trans-3-hexene C8H16 112.215 19.633 -2498.2 -3.9492 - - 278.18 557.711759 2,5-dimethyl-trans-3-hexene C8H16 112.215 20.552 -2518.8 -4.2564 - - 274.63 550.281760 2,3-dimethyl-trans-3-hexene C8H16 112.215 18.921 -2492 -3.711 - - 282.33 567.081761 3,4-dimethyl-trans-3-hexene C8H16 112.215 17.924 -2478 -3.3782 - - 287.53 5781762 1,cis-2-dimethyl-trans-4-ethylcyclopentane C9H18 126.242 18.286 -2632.6 -3.4836 - - 327.1 614.431763 1,cis-3-dimethyl-trans-4-ethylcyclopentane C9H18 126.242 18.157 -2563.7 -3.4542 - - 319.26 599.811764 1,trans-3-dimethyl-trans-4-ethylcyclopentane C9H18 126.242 18.26 -2618.8 -3.4778 - - 325.53 611.511765 1,4a-dimethyl-trans-decahydronaphthalene C12H22 166.307 18.422 -3051.9 -3.4477 - - 412.08 697.051766 dimethyltriacontylamine C32H67N 465.891 8.9199 -4488 0 - - 650.39 927.511767 dimethyltricosylamine C25H53N 367.703 8.8724 -4093.1 0 - - 585.77 836.421768 2,3-dimethyltridecane C15H32 212.419 29.38 -4435.7 -6.6851 - - 405.19 701.641769 2,2-dimethyltridecane C15H32 212.419 29.438 -4352.4 -6.7345 - - 398.33 694.171770 2,4-dimethyltridecane C15H32 212.419 29.557 -4340.8 -6.7641 - - 403.66 683.391771 dimethyltridecylamine C15H33N 227.434 8.6142 -3211.5 0 - - 448.79 727.41772 dimethyltritriacontylamine C35H73N 507.972 8.9356 -4632.8 0 - - 656.43 976.131773 2,4-dimethylundecane C13H28 184.365 27.204 -3861.3 -6.109 - - 374.67 653.351774 2,2-dimethylundecane C13H28 184.365 27.095 -3865 -6.0854 - - 369 663.41775 2,3-dimethylundecane C13H28 184.365 27.106 -3943.3 -6.0582 - - 375.15 669.371776 dimethylundecylamine C13H29N 199.38 8.5599 -2988.1 0 - - 420.57 700.51777 2,6-dimethyt-2-octanol C10H22O 158.284 8.4316 -2682.1 -0.0077 - - 386.77 644.391778 p ,a-dimethytstyrene C10H12 132.205 19.219 -3003 -3.6808 - - 360.47 675.241779 m -dinitrobenzene C6H4N2O4 168.109 -19.726 -4117.5 14.67 -2.3736E-02 8.9178E-06 364 8051780 p -dinitrobenzene C6H4N2O4 168.109 -57.497 -2835.2 29.4 -3.4235E-02 1.1758E-05 446.6 8031781 o -dinitrobenzene C6H4N2O4 168.109 -24.246 -4114 16.344 -2.4085E-02 8.6190E-06 390.08 8311782 3,5-dinitrotoluene C7H6N2O4 182.136 -5.7421 -3206.7 6.4644 -8.3308E-03 3.1010E-06 365.65 8141783 3,4-dinitrotoluene C7H6N2O4 182.136 -1.5478 -5101 7.5705 -1.7734E-02 6.7654E-06 332 8421784 2,5-dinitrotoluene C7H6N2O4 182.136 -3.2242 -4890.7 8.2992 -1.8972E-02 7.4327E-06 325.65 8141785 2,4-dinitrotoluene C7H6N2O4 182.136 11.597 -3007.9 -1.6468 1.5949E-03 -1.8722E-14 343 8141786 2,6-dinitrotoluene C7H6N2O4 182.136 30.392 -5048.1 -6.7226 - - 339 7701787 dinonadecylamine C38H79N 550.052 8.9435 -4772.2 0 - - 654.61 1047.51788 dinonyl disulfide C18H38S2 318.632 193.2 -13103 -65.47 2.2376E-02 -1.1247E-06 488.15 802.31789 dinonyl ether C18H38O 270.499 39.371 -6034.9 -9.4816 - - 273 7361790 dinonyl sulfide C18H38S 286.566 7.74 -3750.6 0 - - 472.16 810.531791 dinonylamine C18H39N 269.515 8.7896 -3587.5 0 - - 494.82 761.51792 dinonylphenol C24H42O 346.597 -0.7422 -7201.2 8.9887 -2.2697E-02 8.2181E-06 350 8861793 dioctadecylamine C36H75N 521.999 8.9317 -4684.3 0 - - 655.63 1006.21794 dioctyl disulfide C16H34S2 290.578 281.81 -15461 -100.76 4.9300E-02 -8.3216E-06 469.15 784.461795 dioctyl ether C16H34O 242.445 4.744 -5154.5 6.104 -2.2754E-02 1.0549E-05 265.55 7071796 dioctyl phthalate C24H38O4 390.563 27.847 -7683.4 -2.1134 -1.5234E-02 6.2365E-06 298 8061797 dioctyl sulfide C16H34S 258.512 7.751 -3485.9 0 - - 458.16 787.271798 dioctylamine C16H35N 241.461 8.7379 -3368.7 0 - - 467.51 732.41799 1,4-dioxane C4H8O2 88.106 20.576 -2465.8 -4.3645 -2.7053E-10 8.5235E-07 284.95 5871800 dipentadecylamine C30H63N 437.837 8.903 -4397.1 0 - - 608.83 9061801 dipentyl disulfide C10H22S2 206.417 281.88 -12799 -105.09 6.7955E-02 -1.6575E-05 401.15 726.941802 di-pentyl ether C10H22O 158.284 31.563 -3580.7 -7.9975 -2.3601E-10 1.8944E-06 203.72 6221803 dipentyl sulfide C10H22S 174.351 8.4891 -2947.9 0 - - 405.66 701.031804 dipentylamine C10H23N 157.3 29.495 -4047.9 -6.7642 - - 384.23 526.151805 diphenyl ether C12H10O 170.211 -26.964 -2590.9 16.42 -2.4334E-02 1.0244E-05 300.02 7631806 1,1-diphenyl-1-butene C16H16 208.303 20.036 -3862.4 -3.7592 - - 511.41 790.851807 1,1-diphenyl-1-decene C22H28 292.464 22.337 -4790.2 -4.3122 - - 592.99 843.781808 1,1-diphenyl-1-dodecene C24H32 320.518 22.806 -5008.3 -4.4262 - - 613.28 856.931809 1,1-diphenyl-1-heptene C19H22 250.384 21.292 -4345.6 -4.0623 - - 553.81 817.041810 1,1-diphenyl-1-hexadecene C28H40 376.626 23.023 -5232.4 -4.488 - - 644.97 881.361811 1,1-diphenyl-1-hexene C18H20 236.357 20.863 -4161 -3.9604 - - 536.88 803.61812 1,1-diphenyl-1-nonene C21H26 278.437 22.027 -4654 -4.2378 - - 580.89 835.61813 1,1-diphenyl-1-octene C20H24 264.411 21.684 -4512.8 -4.1555 - - 568.73 828.021814 1,1-diphenyl-1-pentadecene C27H38 362.599 23.073 -5207.5 -4.4963 - - 638.21 875.431815 1,1-diphenyl-1-pentene C17H18 222.33 20.458 -4014.9 -3.8621 - - 524.61 797.631816 1,1-diphenyl-1-propene C15H14 194.276 19.676 -3771.9 -3.6676 - - 505.76 796.491817 1,1-diphenyl-1-tetradecene C26H36 348.572 23.048 -5158.1 -4.4877 - - 630.37 868.991818 1,1-diphenyl-1-tridecene C25H34 334.545 22.959 -5093.7 -4.4644 - - 622.35 863.241819 1,1-diphenyl-1-undecene C23H30 306.491 22.594 -4903.8 -4.3746 - - 603.19 850.031820 diphenylacetylene C14H10 178.233 -5.1555 -3433.5 7.2102 -1.3104E-02 5.0073E-06 335.65 8321821 diphenylamine C12H11N 169.226 9.7736 -3900.8 0.9121 -5.8980E-03 2.3012E-06 326.15 8171822 1,1-diphenylbutane C16H18 210.319 19.367 -3655.3 -3.6157 - - 500.24 778.31823 1,1-diphenyldecane C22H30 294.48 21.84 -4553.9 -4.2031 - - 573.14 822


1824 1,1-diphenyldodecane C24H34 322.534 23.185 -4994.3 -4.5148 - - 598.39 832.81825 1,1-diphenylethane C14H14 182.265 7.792 -3863 2.4667 -1.1120E-02 4.9686E-06 255.2 7751826 1,2-diphenylethane C14H14 182.265 48.557 -5284.1 -13.41 -1.0073E-09 2.1338E-06 324.34 7801827 1,1-diphenylethene C14H12 180.249 19.35 -3654.2 -3.5861 - - 494.72 791.641828 1,1-diphenylheptane C19H24 252.4 21.482 -4344.8 -4.112 - - 548.86 802.71829 1,1-diphenylhexadecane C28H42 378.641 24.465 -5471.1 -4.8137 - - 629.51 850.11830 1,1-diphenylhexane C18H22 238.373 21.096 -4196.6 -4.0206 - - 536.61 794.41831 diphenylmethane C13H12 168.238 50.889 -5274.9 -14.246 -4.2994E-10 2.4197E-06 298.39 7681832 diphenylmethane-4,4'-diisocyanate C15H10N2O2 250.257 39.754 -6303.7 -9.5245 - - 311.2 8021833 1,1-diphenylnonane C21H28 280.453 22.182 -4615.2 -4.2784 - - 570.61 816.51834 1,1-diphenyloctane C20H26 266.426 21.849 -4485.6 -4.1991 - - 560.21 8101835 1,1-diphenylpentadecane C27H40 364.615 24.113 -5347.5 -4.7322 - - 622.52 846.71836 1,1-diphenylpentane C17H20 224.346 20.707 -4049.8 -3.9274 - - 524.23 786.41837 N,N'-diphenyl-p-phenylenediamine C18H16N2 260.339 -19.74 -5515.7 15.157 -2.3357E-02 7.8058E-06 409 9061838 1,1-diphenylpropane C15H16 196.292 19.926 -3774.1 -3.7378 - - 500.98 774.31839 1,2-diphenylpropane C15H16 196.292 19.838 -3767.3 -3.7116 - - 501.31 781.161840 1,3-diphenylpropane C15H16 196.292 20.226 -3929.9 -3.7984 - - 515.53 797.051841 2,2-diphenylpropane C15H16 196.292 19.271 -3641.6 -3.5792 - - 497.72 788.271842 1,1-diphenyltetradecane C26H38 350.588 23.804 -5230.1 -4.6601 - - 614.76 842.21843 1,3-diphenyltriazene C12H11N3 197.24 -13.85 -4231.9 11.797 -1.9348E-02 7.0094E-06 372 8451844 1,1-diphenyltridecane C25H36 336.561 23.517 -5120.3 -4.5924 - - 607.08 8381845 1,1-diphenylundecane C23H32 308.507 22.867 -4873.9 -4.4398 - - 589.75 827.91846 dipropyl disulfide C6H14S2 150.309 25.7 -3529.9 -5.7073 - - 346.15 6731847 dipropyl ether C6H14O 102.177 44.023 -3282 -12.792 1.2682E-10 4.8776E-06 149.95 530.61848 dipropyl sulfide C6H14S 118.243 101.16 -5214.3 -36.171 2.3976E-02 -5.6621E-06 357.07 609.731849 dipropyl sulfone C6H14O2S 150.242 45.535 -5330.5 -12.18 -7.2205E-10 1.5917E-06 303 7631850 di-propylamine C6H15N 101.192 2.063 -2661.1 5.1601 -1.8720E-02 1.1000E-05 210.15 555.81851 dipropylene glycol C6H14O3 134.175 -34.404 -2553.9 19.845 -3.0216E-02 1.5480E-05 233 6541852 di-sec-butyl ether C8H18O 130.23 4.7651 -2746.5 4.2606 -2.0225E-02 1.2846E-05 173.15 5591853 di-t-butyl peroxide C8H18O2 146.23 -17.39 -2122.1 13.506 -3.0330E-02 1.7215E-05 233.15 5471854 di-tert-butyl ether C8H18O 130.23 -3.1154 -2250.1 7.0062 -2.1131E-02 1.2902E-05 195 5501855 2,6-di-tert-butyl-p-cresol C15H24O 220.355 69.777 -6566.1 -20.402 4.0687E-09 3.5418E-06 344 7201856 ditetradecylamine C28H59N 409.783 8.8903 -4285.7 0 - - 602.27 877.861857 ditridecylamine C26H55N 381.73 8.8717 -4164.6 0 - - 593.03 851.921858 diundecylamine C22H47N 325.622 8.8256 -3894.7 0 - - 566.32 804.241859 divinyl ether C4H6O 70.091 -6.4142 -1690.6 8.4954 -2.6007E-02 1.8488E-05 172.05 4631860 m -divinylbenzene C10H10 130.189 38.512 -3796 -10.93 3.4461E-03 -3.2401E-16 206.25 6921861 dl-2,3 -dimethyl-1,4-butanediol C6H14O2 118.176 9.5685 -3311.5 -0.0089 - - 410.44 652.711862 dl-2,3-butanediol C4H10O2 90.122 13.659 -3295 -1.3241 - - 354.98 611.561863 dl-2,3-dibromobutane C4H8Br2 215.916 30.5 -3786.3 -7.1621 - - 350.75 656.191864 dl-2,3-dichlorobutane C4H8Cl2 127.013 27.948 -3149 -6.5719 - - 312.57 598.181865 dl-2,4-dimethyl-1,5-pentanediol C7H16O2 132.203 9.5948 -3400.1 -0.0087 - - 420.04 660.111866 dl-2,4-pentanediol C5H12O2 104.149 9.5383 -3145 -0.0092 - - 391.3 630.451867 dl-erythro-2,3-pentanediol C5H12O2 104.149 9.5382 -3150.6 -0.0092 - - 392 631.581868 dl-erythro-4-methyl-2,3-pentanediol C6H14O2 118.176 9.4891 -3422.7 -0.0084 - - 428.37 685.781869 d-limonene C10H16 136.237 9.3771 -2824.6 1.0584 -8.9107E-03 4.8462E-06 199 6601870 dl-threo-2,3-pentanediol C5H12O2 104.149 9.5382 -3150.6 -0.0092 - - 392 631.581871 dl-threo-4-methyl-2,3-pentanediol C6H14O2 118.176 9.4891 -3422.7 -0.0084 - - 428.37 685.781872 docosane C22H46 310.607 47.829 -6973.8 -12.14 - - 402.3 791.321873 1-docosene C22H44 308.591 46.461 -6843.1 -11.72 - - 404.85 790.731874 docosylamine C22H47N 325.622 8.7141 -3967.5 0 - - 587.13 834.971875 docosylbenzene C28H50 386.705 60.94 -8891.4 -15.974 - - 457.17 870.931876 docosylcyclohexane C28H56 392.753 61.676 -8903.6 -16.234 - - 456.53 874.411877 docosylcyclopentane C27H54 378.726 34.286 -6051.5 -8.0081 - - 560.35 861.251878 1-docosyne C22H42 306.575 36.255 -5909.7 -8.5998 - - 497.02 793.121879 dodecanal C12H24O 184.322 -47.629 -3124.9 27.611 -4.6717E-02 2.1392E-05 285.15 6851880 dodecane C12H26 170.338 -5.6532 -3469.8 9.0272 -2.3185E-02 1.1235E-05 263.57 658.21881 1,4-dodecanediol C12H26O2 202.337 9.6174 -4118 -0.0073 - - 521.36 762.981882 1,12-dodecanediol C12H26O2 202.337 9.6576 -4054.5 -0.0075 - - 510.76 745.31883 1,2-dodecanediol C12H26O2 202.337 9.6185 -3903.2 -0.0077 - - 494.16 723.161884 1,3-dodecanediol C12H26O2 202.337 9.6186 -3977.1 -0.0077 - - 489.75 736.851885 dodecanenitrile C12H23N 181.322 30.509 -4766.4 -6.9201 - - 445.35 720.091886 1-dodecanethiol C12H26S 202.404 90.328 -6583.9 -29.741 1.0992E-02 -1.5813E-13 265.15 7241887 2-dodecanethiol C12H26S 202.404 27.149 -4276.8 -5.9772 - - 430.86 7201888 dodecanoic acid C12H24O2 200.321 -83.098 -4763.4 46.211 -7.6239E-02 3.2073E-05 317.15 7341889 1-dodecanol C12H26O 186.338 52.75 -6389.7 -13.901 - - 296.95 7211890 2-dodecanol C12H26O 186.338 41.887 -5444.7 -10.528 - - 428.76 704.81891 2-dodecanone C12H24O 184.322 28.565 -4353.4 -6.3736 - - 395.28 687.461892 1-dodecene C12H24 168.323 -8.5899 -3524.1 10.806 -2.8161E-02 1.4267E-05 237.93 6571893 dodecyl acetate C14H28O2 228.375 32.402 -5404 -7.3031 - - 475.03 720.31894 dodecyl butanoate C16H32O2 256.429 35.721 -6523.3 -8.0078 - - 522.87 743.91895 dodecyl formate C13H26O2 214.348 30.846 -4884.3 -6.9811 - - 450.42 713.21896 dodecyl propanoate C15H30O2 242.402 33.66 -5866.4 -7.5629 - - 497.75 733.1


1897 dodecylamine C12H27N 185.353 8.8513 -3178.4 0 - - 301.47 6961898 dodecylbenzene C18H30 246.436 145.69 -10165 -48.761 1.5985E-02 4.8810E-13 275.93 774.261899 dodecylcyclohexane C18H36 252.484 20.283 -5605.3 -0.6161 -1.4798E-02 7.0062E-06 452.15 772.831900 dodecylcyclopentane C17H34 238.457 18.287 -5452.8 0.2868 -1.6297E-02 7.7805E-06 441.15 755.171901 1-dodecylcyclopentene C17H32 236.441 22.768 -4172.2 -4.5641 - - 455.66 739.921902 1-dodecylnaphthalene C22H32 296.496 23.074 -5069.9 -4.4859 - - 613.16 854.651903 2-dodecylnaphthalene C22H32 296.496 23.117 -5117.4 -4.4935 - - 618.61 862.231904 3-dodecyne C12H22 166.307 19.261 -3263.3 -3.6231 - - 372.03 677.191905 2-dodecyne C12H22 166.307 19.609 -3332.9 -3.7252 - - 377.24 686.261906 1-dodecyne C12H22 166.307 -7.8023 -2858.7 8.3798 -1.5468E-02 6.5514E-06 386.15 668.161907 N-dohexacontane C62H126 871.682 99.398 -15991 -26.659 - - 644.69 901.151908 dotriacontane C32H66 450.876 90.312 -11688 -24.968 - - 475 920.461909 1-dotriacontene C32H64 448.86 89.603 -11626 -24.745 - - 478.77 915.811910 dotriacontylamine C32H67N 465.891 8.7295 -4539.5 0 - - 675.97 974.211911 dotriacontylbenzene C38H70 526.974 110.69 -14334 -30.929 - - 515.67 995.181912 dotriacontylcyclohexane C38H76 533.021 109.03 -14144 -30.452 - - 515.35 1004.61913 dotriacontylcyclopentane C37H74 518.995 25.446 -4653.6 -5.7397 - - 571.33 990.031914 1-dotriacontyne C32H62 446.844 198.2 -23201 -57.133 - - 617.02 909.181915 eicosanal C20H40O 296.537 33.884 -5774.8 -7.8142 - - 485.55 784.211916 eicosane C20H42 282.553 19.419 -5869.9 -0.4428 -1.2606E-02 5.2241E-06 309.59 767.041917 1,20-eicosanediol C20H42O2 314.552 8.5903 -4054.9 -0.0055 - - 589.7 873.911918 1,2-eicosanediol C20H42O2 314.552 8.6217 -3968.1 -0.0057 - - 574.5 849.991919 1,4-eicosanediol C20H42O2 314.552 8.621 -4151.2 -0.0054 - - 601.02 889.231920 1,3-eicosanediol C20H42O2 314.552 8.6218 -4031.1 -0.0057 - - 565.45 863.481921 eicosanenitrile C20H39N 293.537 29.046 -5471.3 -6.3372 - - 571.46 813.131922 2-eicosanethiol C20H42S 314.619 35.027 -5981.6 -8.1601 - - 527.72 8031923 1-eicosanethiol C20H42S 314.619 -43.959 -4525.6 25.23 -3.4015E-02 1.1570E-05 502.15 814.571924 eicosanoic acid C20H40O2 312.536 41.307 -6907.5 -9.9495 - - 519.96 822.881925 2-eicosanol C20H42O 298.553 50.873 -7482.7 -12.933 - - 527.25 791.21926 1-eicosanol C20H42O 298.553 112.07 -11079 -33.201 2.9672E-09 3.3864E-06 338.55 7921927 2-eicosanone C20H40O 296.537 8.1996 -3313.8 -0.006 - - 494.13 773.721928 1-eicosene C20H40 280.538 142.63 -10430 -47.275 1.4711E-02 1.0584E-12 301.76 7711929 eicosyl acetate C22H44O2 340.59 96.243 -23676 -21.604 - - 715.37 794.71930 eicosyl butanoate C24H48O2 368.644 744.49 -203640 -168.3 - - 800.48 810.71931 eicosyl formate C21H42O2 326.563 65.401 -15157 -14.634 - - 672.27 790.51932 eicosyl propanoate C23H46O2 354.617 152.09 -39313 -34.227 - - 754.1 804.31933 eicosylamine C20H43N 297.568 8.9707 -3995.9 0 - - 502.81 794.61934 eicosylbenzene C26H46 358.651 52.584 -7965.2 -13.451 - - 442.74 851.651935 eicosylcyclohexane C26H52 364.699 53.838 -8020.4 -13.87 - - 441.98 853.381936 eicosylcyclopentane C25H50 350.672 34.861 -6054.8 -8.1557 - - 548.1 839.721937 2-eicosyne C20H38 278.522 25.058 -4770.8 -5.2024 - - 480.38 786.421938 3-eicosyne C20H38 278.522 37.569 -5733 -9.0574 - - 470.39 758.741939 1-eicosyne C20H38 278.522 603.43 -24137 -231.57 1.6619E-01 -4.6732E-05 492.15 769.791940 1,2-epoxybutane C4H8O 72.107 13.363 -2114.2 -1.0214 -6.4578E-03 4.8665E-06 123.15 5261941 epsilon-caprolactam C6H11NO 113.16 -6.5636 -3577.3 8.1932 -1.4866E-02 5.7323E-06 342.36 8061942 epsilon-caprolactone C6H10O2 114.144 -35.103 -1939 19.302 -2.6524E-02 1.1577E-05 271.85 7711943 erythro-4,4-dimethyl-2,3-pentanediol C7H16O2 132.203 9.357 -3484.2 -0.0079 - - 443.35 710.31944 ethane C2H6 30.07 20.697 -1134.1 -5.2514 -9.8774E-11 6.7329E-06 90.35 305.421945 4-ethenyl-1,2-dimethylbenzene C10H12 132.205 19.491 -3080 -3.7461 - - 366.25 679.341946 2-ethenyl-1,3-dimethylbenzene C10H12 132.205 19.491 -3080 -3.7461 - - 366.25 679.341947 2-ethenyl-1,4-dimethylbenzene C10H12 132.205 19.498 -3084.4 -3.7476 - - 366.73 680.231948 1-ethenyl-2,4-dimethylbenzene C10H12 132.205 19.599 -3149.9 -3.7694 - - 373.92 693.481949 1-ethenyl-3,5-dimethylbenzene C10H12 132.205 19.491 -3080 -3.7461 - - 366.25 679.341950 2-ethoxyethanol C4H10O2 90.122 115.87 -6012.8 -40.9 2.0888E-02 1.6481E-15 183 5691951 2-(2-ethoxyethoxy)ethanol C6H14O3 134.175 108.99 -7454.2 -34.699 -7.3427E-11 1.0904E-05 195.15 6321952 2-ethoxyethyl acetate C6H12O3 132.159 1.9276 -3145.1 5.7407 -2.1017E-02 1.1834E-05 211.45 5971953 ethyl acetate C4H8O2 88.106 0.6955 -2249.8 5.4643 -1.9451E-02 1.2362E-05 189.6 523.31954 ethyl acrylate C5H8O2 100.117 55.011 -3590.4 -17.694 8.0510E-03 -4.8864E-13 201.95 5531955 ethyl alcohol C2H6O 46.069 23.844 -2864.2 -5.0474 3.7448E-11 2.7361E-07 159.05 516.251956 ethyl aluminum sesquichloride C6H15Al2Cl3 247.507 1009.6 -37457 -381.25 1.9481E-01 -5.3609E-11 253.15 5001957 ethyl benzoate C9H10O2 150.177 40.805 -3998.5 -11.793 4.0697E-03 -1.2372E-13 238.45 6981958 ethyl butanoate C6H12O2 116.16 1.4298 -2468.3 5.0326 -1.8024E-02 1.1247E-05 175.15 5711959 ethyl butyl ether C6H14O 102.177 8.5224 -2466.7 1.9513 -1.4047E-02 9.2664E-06 170.15 5311960 ethyl butyl sulfide C6H14S 118.243 77.647 -4635.8 -26.411 1.4144E-02 -2.0253E-06 357.78 6091961 2-ethyl butyric acid C6H12O2 116.16 0.0986 -3648.3 6.6758 -2.0070E-02 9.8395E-06 258.15 6551962 ethyl chloride C2H5Cl 64.514 28.345 -2078.8 -7.5387 -1.6384E-11 4.0550E-06 136.75 460.351963 ethyl chloroformate C3H5ClO2 108.524 5.0713 -3429.3 6.0125 -2.9459E-02 1.8989E-05 192 508.151964 ethyl cyanoacetate C5H7NO2 113.116 36.985 -4704.3 -9.0604 - - 250.65 6791965 ethyl decyl sulfide C12H26S 202.404 7.8949 -3014.7 0 - - 425.16 733.681966 ethyl dodecyl sulfide C14H30S 230.458 7.7864 -3230.1 0 - - 442.66 762.231967 ethyl fluoride C2H5F 48.06 1.3504 -1193.5 4.0341 -1.6032E-02 1.4458E-05 129.95 375.311968 ethyl formate C3H6O2 74.079 29.94 -2526.3 -7.809 -1.0111E-09 2.7447E-06 193.55 508.41969 ethyl heptadecyl sulfide C19H40S 300.593 7.7216 -3869.4 0 - - 478.66 821.75


1970 ethyl heptyl sulfide C9H20S 160.324 8.1071 -2608.9 0 - - 394.66 681.561971 ethyl hexadecyl sulfide C18H38S 286.566 7.74 -3750.6 0 - - 472.16 810.531972 ethyl hexyl sulfide C8H18S 146.297 7.7042 -2258.1 0 - - 383.16 660.721973 ethyl iodide C2H5I 155.966 31.442 -2571.9 -8.4867 -9.0736E-11 3.5710E-06 162.05 5611974 ethyl isobutanoate C6H12O2 116.16 6.6661 -2384.7 2.1818 -1.0957E-02 6.8003E-06 185 553.151975 ethyl isobutyl ether C6H14O 102.177 21.436 -2483 -4.5291 - - 279.69 520.571976 ethyl isocyanide C3H5N 55.08 27.946 -2900.3 -6.6053 - - 282.01 535.331977 ethyl isopropyl ether C5H12O 88.15 22.418 -2342 -4.916 - - 257.73 489.581978 ethyl isopropyl ketone C6H12O 100.161 87.674 -5444.7 -27.894 -8.4222E-10 9.7551E-06 200 5671979 ethyl isovalerate C7H14O2 130.187 13.388 -2835.3 -0.3074 -9.0271E-03 5.5521E-06 173.85 587.951980 ethyl lactate C5H10O3 118.133 32.086 -2916.4 -9.5666 6.5114E-03 4.5645E-13 247.15 5881981 ethyl mercaptan C2H6S 62.136 29.276 -2272.5 -7.7769 -3.8954E-11 3.5170E-06 125.26 499.151982 ethyl methacrylate C6H10O2 114.144 27.957 -2869.6 -6.9383 -2.3481E-10 1.6779E-06 223.15 5771983 ethyl nitrate C2H5NO3 91.067 123.51 -4788.4 -48.02 5.0887E-02 -2.2419E-05 273.15 335.151984 ethyl nonyl sulfide C11H24S 188.378 8.1881 -2999.6 0 - - 415.66 717.911985 ethyl octadecyl sulfide C20H42S 314.619 7.7072 -3982.9 0 - - 484.66 832.331986 ethyl octyl sulfide C10H22S 174.351 8.4891 -2947.9 0 - - 405.66 701.031987 ethyl pentadecyl sulfide C17H36S 272.539 7.7405 -3615.4 0 - - 465.16 798.631988 ethyl pentyl sulfide C7H16S 132.27 7.6446 -2115.9 0 - - 371.16 638.371989 ethyl propanoate C5H10O2 102.133 43.754 -3477.4 -12.477 1.6521E-11 3.9087E-06 199.25 5461990 ethyl propyl ether C5H12O 88.15 60.027 -3628 -18.751 -2.4191E-11 8.9552E-06 145.65 500.231991 ethyl propyl sulfide C5H12S 104.216 70.298 -4121.7 -23.837 1.3303E-02 -1.9415E-06 344.9 5841992 ethyl sec-butyl ether C6H14O 102.177 21.432 -2483.4 -4.5275 - - 279.77 520.721993 ethyl tert-butyl ether C6H14O 102.177 21.211 -2380 -4.5098 - - 271.83 516.671994 ethyl tetradecyl sulfide C16H34S 258.512 7.751 -3485.9 0 - - 458.16 791.681995 ethyl tridecyl sulfide C15H32S 244.485 7.7627 -3341.1 0 - - 450.66 775.151996 ethyl undecyl sulfide C13H28S 216.431 7.7871 -3100.4 0 - - 434.16 748.421997 ethyl vanillin C9H10O3 166.177 -27.51 -5025.1 19.836 -3.5011E-02 1.3941E-05 350.65 7481998 ethyl vinyl ether C4H8O 72.107 5.557 -1856.3 2.6934 -1.4082E-02 1.0248E-05 157.35 475.151999 2-ethyl-(1-thiaethyl)-benzene C9H12S 152.26 19.414 -3357.2 -3.6423 - - 429 730.872000 3-ethyl-(1-thiaethyl)-benzene C9H12S 152.26 19.458 -3390.5 -3.6514 - - 432.96 737.592001 4-ethyl-(1-thiaethyl)-benzene C9H12S 152.26 19.458 -3390.5 -3.6514 - - 432.96 737.592002 1-ethyl,cis-decahydronaphthalene C12H22 166.307 19.095 -3424.1 -3.5908 - - 453.11 762.492003 1-ethyl-[1,2,3,4-tetrahydronaphthalene] C12H16 160.259 18.932 -3362.5 -3.5032 - - 460.54 735.442004 2-ethyl-[1,2,3,4-tetrahydronaphthalene] C12H16 160.259 18.959 -3383.8 -3.5087 - - 463.26 739.792005 2-ethyl-1,2-butanediol C6H14O2 118.176 9.4814 -3111.5 -0.0092 - - 389.88 624.292006 2-ethyl-1,3-butadiene C6H10 82.145 16.986 -2127.8 -3.1449 - - 270.75 531.562007 2-ethyl-1,3-butanediol C6H14O2 118.176 9.5694 -3198.7 -0.0092 - - 396.45 630.462008 2-ethyl-1,3-pentanediol C7H16O2 132.203 9.5821 -3323.5 -0.0089 - - 411.24 645.62009 2-ethyl-1,3-propanediol C5H12O2 104.149 9.5255 -3145.9 -0.0091 - - 392.03 630.782010 2-ethyl-1,4-butanediol C6H14O2 118.176 9.5694 -3198.7 -0.0092 - - 396.45 630.462011 2-ethyl-1,5-pentanediol C7H16O2 132.203 9.6698 -3283.5 -0.0093 - - 401.97 627.982012 2-ethyl-1-butanol C6H14O 102.177 217.17 -10215 -78.194 3.6089E-02 4.3427E-12 250 5802013 2-ethyl-1-butene C6H12 84.161 30.781 -2485.2 -8.5324 3.0560E-03 1.6108E-14 141.61 5122014 3-ethyl-1-heptanol C9H20O 144.257 8.5999 -2735.8 -0.0079 - - 385.2 636.712015 2-ethyl-1-heptanol C9H20O 144.257 8.6003 -2689.4 -0.0081 - - 378.66 625.912016 5-ethyl-1-heptanol C9H20O 144.257 8.6003 -2689.4 -0.0081 - - 378.66 625.912017 3-ethyl-1-hexanol C8H18O 130.23 8.552 -2558.6 -0.0087 - - 339.79 608.642018 2-ethyl-1-hexanol C8H18O 130.23 182.5 -9967.9 -63.556 2.4581E-02 3.4324E-13 203.15 640.252019 4-ethyl-1-hexanol C8H18O 130.23 8.552 -2558.6 -0.0087 - - 339.79 608.642020 2-ethyl-1-hexene C8H16 112.215 -0.9882 -2385.5 6.1309 -2.0135E-02 1.2580E-05 173 5742021 3-ethyl-1-hexene C8H16 112.215 18.07 -2435.5 -3.4204 - - 279.95 556.242022 4-ethyl-1-hexene C8H16 112.215 20.956 -2619 -4.3507 - - 281.69 555.812023 2-ethyl-1-octanol C10H22O 158.284 8.6457 -2768.3 -0.008 - - 387.29 631.542024 3-ethyl-1-octanol C10H22O 158.284 8.6457 -2768.3 -0.008 - - 387.29 631.542025 3-ethyl-1-pentanol C7H16O 116.203 8.4994 -2457.2 -0.0088 - - 328.62 598.52026 2-ethyl-1-pentanol C7H16O 116.203 11.101 -2640.5 -0.8355 - - 330.18 598.52027 3-ethyl-1-pentene C7H14 98.188 32.17 -2772.8 -8.5671 -4.3108E-13 2.6975E-06 145.67 5302028 2-ethyl-1-pentene C7H14 98.188 45.691 -3344.3 -13.4 9.4764E-11 4.9466E-06 168 5432029 3-ethyl-1-pentyne C7H12 96.172 19.099 -2317.1 -3.8116 - - 267.16 540.762030 3-ethyl-2,2,3-trimethylpentane C10H22 142.285 74.566 -4532.9 -25.472 1.4700E-02 -2.8218E-06 320.15 6462031 3-ethyl-2,2,4-trimethylpentane C10H22 142.285 61.187 -4160.7 -19.836 8.5615E-03 -3.1058E-07 311.15 615.32032 4-ethyl-2,2-dimethylhexane C10H22 142.285 19.542 -3158.4 -2.3512 -9.9985E-03 6.9575E-06 307.15 594.62033 3-ethyl-2,2-dimethylhexane C10H22 142.285 51.39 -3979 -15.644 3.8686E-03 1.5493E-06 313.15 611.72034 3-ethyl-2,3,4-trimethylpentane C10H22 142.285 83.535 -4812.6 -29.052 1.7675E-02 -3.7440E-06 320.15 642.32035 4-ethyl-2,3-dimethylhexane C10H22 142.285 75.069 -4660.9 -25.306 1.2913E-02 -1.6500E-06 317.15 617.32036 3-ethyl-2,3-dimethylhexane C10H22 142.285 69.764 -4484.8 -23.261 1.1587E-02 -1.3978E-06 318.15 626.82037 3-ethyl-2,3-pentanediol C7H16O2 132.203 9.436 -3134.9 -0.009 - - 395.05 628.772038 4-ethyl-2,4-dimethylhexane C10H22 142.285 99.899 -5267.3 -35.632 2.3335E-02 -5.4868E-06 316.15 620.92039 3-ethyl-2,4-dimethylhexane C10H22 142.285 77.065 -4699.1 -26.148 1.3800E-02 -1.9752E-06 316.15 616.12040 3-ethyl-2,4-pentanediol C7H16O2 132.203 9.5213 -3180 -0.0091 - - 396.48 626.932041 3-ethyl-2,5-dimethylhexane C10H22 142.285 64.491 -4365.5 -20.893 8.2671E-03 2.0753E-07 312.15 603.52042 3-ethyl-2-heptanol C9H20O 144.257 8.5302 -2560.5 -0.0083 - - 364.12 606.35


2043 2-ethyl-2-heptanol C9H20O 144.257 8.4515 -2524.8 -0.0081 - - 363.1 609.42044 3-ethyl-2-hexanol C8H18O 130.23 8.4799 -2459.8 -0.0088 - - 329.83 595.912045 4-ethyl-2-hexanol C8H18O 130.23 8.4799 -2458.9 -0.0088 - - 329.72 595.712046 1-ethyl-2-isopropylbenzene C11H16 148.248 19.328 -3058.5 -3.6926 - - 376.83 662.772047 4-ethyl-2-methylheptane C10H22 142.285 76.397 -4745.8 -25.661 1.2347E-02 -1.1103E-06 315.15 601.82048 5-ethyl-2-methylheptane C10H22 142.285 70.56 -4643.6 -23.186 9.7061E-03 -1.4400E-07 317.15 606.72049 3-ethyl-2-methylheptane C10H22 142.285 71.07 -4640.6 -23.462 1.0298E-02 -4.7207E-07 318.15 610.92050 3-ethyl-2-methylhexane C9H20 128.258 69.467 -4284.5 -23.255 1.1739E-02 -1.2011E-06 300 588.12051 4-ethyl-2-methylhexane C9H20 128.258 54.648 -3913.4 -17.035 5.0564E-03 1.4792E-06 298.15 5802052 3-ethyl-2-methylpentane C8H18 114.231 70.521 -4006.2 -24.167 1.4484E-02 -2.5304E-06 282.15 5672053 3-ethyl-2-pentanol C7H16O 116.203 8.4261 -2347.5 -0.009 - - 317.08 582.812054 3-ethyl-2-pentanone C7H14O 114.188 7.7509 -1994.1 -0.0077 - - 318.82 590.992055 3-ethyl-2-pentene C7H14 98.188 16.832 -2255.3 -3.0546 - - 268.01 547.662056 1-ethyl-2-propylbenzene C11H16 148.248 19.726 -3195.5 -3.7844 - - 388.38 676.562057 3-ethyl-2-thiapentane C6H14S 118.243 19.373 -2682.7 -3.7849 - - 351.58 598.382058 4-ethyl-3,3-dimethylhexane C10H22 142.285 64.646 -4341.5 -21.165 9.6098E-03 -7.0000E-07 317.15 625.72059 3-ethyl-3,4-dimethylhexane C10H22 142.285 66.286 -4371.2 -21.859 1.0342E-02 -9.6623E-07 317.15 624.52060 ethyl-3-ethoxypropionate C7H14O3 146.186 -5.1616 -3222.7 9.165 -2.6421E-02 1.4383E-05 223 6092061 3-ethyl-3-heptanol C9H20O 144.257 8.4515 -2526.8 -0.0081 - - 363.38 609.872062 3-ethyl-3-hexanol C8H18O 130.23 19.854 -3169.9 -3.657 - - 328.42 586.952063 4-ethyl-3-hexanol C8H18O 130.23 18.284 -3123.1 -3.1278 - - 332.34 590.52064 3-ethyl-3-hexene C8H16 112.215 17.579 -2435.7 -3.2582 - - 283.64 565.632065 1-ethyl-3-isopropylbenzene C11H16 148.248 19.35 -3072.8 -3.6974 - - 378.47 665.632066 4-ethyl-3-methylheptane C10H22 142.285 83.593 -4939.8 -28.698 1.5712E-02 -2.5128E-06 318.15 614.32067 3-ethyl-3-methylheptane C10H22 142.285 67.26 -4489.2 -22.061 9.7119E-03 -5.1833E-07 319.15 6202068 3-ethyl-3-methylhexane C9H20 128.258 65.44 -4135.6 -21.749 1.0999E-02 -1.1938E-06 301.15 597.52069 6-ethyl-3-octanol C10H22O 158.284 8.5777 -2678.7 -0.0081 - - 378.37 621.232070 3-ethyl-3-octanol C10H22O 158.284 8.5013 -2643.6 -0.008 - - 377.47 624.32071 3-ethyl-3-pentanol C7H16O 116.203 22.7 -3230.5 -4.6004 - - 316.87 573.172072 1-ethyl-3-propylbenzene C11H16 148.248 19.704 -3181 -3.7797 - - 386.74 673.722073 4-ethyl-4-heptanol C9H20O 144.257 8.4517 -2509 -0.0082 - - 360.82 605.582074 1-ethyl-4-isopropylbenzene C11H16 148.248 19.401 -3105.9 -3.7084 - - 382.23 672.212075 4-ethyl-4-isopropylheptane C12H26 170.338 25.393 -3544.7 -5.6151 - - 350.91 648.032076 3-ethyl-4-isopropylheptane C12H26 170.338 25.947 -3574.6 -5.7784 - - 348.5 637.532077 3-ethyl-4-methylheptane C10H22 142.285 80.994 -4885.9 -27.607 1.4585E-02 -2.1028E-06 319.15 615.52078 4-ethyl-4-methylheptane C10H22 142.285 68.549 -4490.2 -22.63 1.0382E-02 -7.5401E-07 317.15 615.72079 3-ethyl-4-methylhexane C9H20 128.258 66.922 -4228.2 -22.222 1.0861E-02 -9.5641E-07 302.15 593.72080 3-ethyl-4-octanol C10H22O 158.284 8.578 -2644.7 -0.0082 - - 373.56 613.332081 4-ethyl-4-octanol C10H22O 158.284 8.5016 -2609.2 -0.0081 - - 372.55 616.172082 1-ethyl-4-propylbenzene C11H16 148.248 19.748 -3210.1 -3.7891 - - 390.02 679.412083 4-ethyl-4-propylheptane C12H26 170.338 25.833 -3578.1 -5.7411 - - 349.82 640.22084 3-ethyl-4-propylheptane C12H26 170.338 26.209 -3623.3 -5.8418 - - 350.22 635.312085 3-ethyl-5-methylheptane C10H22 142.285 50.735 -4109 -15.062 2.0425E-03 2.5513E-06 317.15 606.62086 ethylacetoacetate C6H10O3 130.144 13.262 -3092.5 -0.7385 -4.6405E-03 2.3962E-06 234.15 6432087 ethylacetylene C4H6 54.092 43.828 -2425.5 -14.141 8.2138E-03 7.4889E-14 147.43 443.22088 ethylamine C2H7N 45.085 33.296 -2430.7 -9.0779 -1.3848E-09 3.8183E-06 192.15 456.152089 o -ethylaniline C8H11N 121.182 8.6419 -3542.2 2.238 -1.2061E-02 5.9601E-06 226.55 7042090 ethylbenzene C8H10 106.167 36.2 -3340.2 -9.797 -1.1467E-11 2.5758E-06 178.15 617.172091 4-ethylbiphenyl C14H14 182.265 19.423 -3712.1 -3.5945 - - 500.31 8062092 2-ethylbiphenyl C14H14 182.265 19.492 -3631.2 -3.6152 - - 485.47 777.42093 3-ethylbiphenyl C14H14 182.265 19.935 -3831.6 -3.7128 - - 504.19 8012094 2-ethylbutanal C6H12O 100.161 21.293 -2779.8 -4.3549 - - 310.04 568.762095 2-ethylbutanenitrile C6H11N 97.16 28.628 -3464.2 -6.6616 - - 335.5 602.562096 ethylbutylamine C6H15N 101.192 28.102 -3160.2 -6.5591 - - 306.29 548.522097 3-ethyl-cis-2-hexene C8H16 112.215 17.047 -2430.7 -3.0817 - - 286.88 572.892098 4-ethyl-cis-2-hexene C8H16 112.215 18.063 -2446.3 -3.4203 - - 281.69 562.032099 4a-ethyl-cis-decahydronaphthalene C12H22 166.307 18.855 -3237.8 -3.5416 - - 430.09 723.872100 2-ethyl-cis-decahydronaphthalene C12H22 166.307 18.873 -3251.6 -3.5454 - - 431.8 726.732101 ethylcyclobutane C6H12 84.161 16.301 -2075.7 -2.9106 - - 291.16 528.12102 ethylcyclohexane C8H16 112.215 32.709 -3128.3 -8.6023 -3.9268E-11 1.9935E-06 161.84 609.152103 3-ethylcyclohexene C8H14 110.199 18.055 -2549.2 -3.4045 - - 315.97 609.582104 4-ethylcyclohexene C8H14 110.199 18.073 -2558.8 -3.4087 - - 317.06 611.672105 1-ethylcyclohexene C8H14 110.199 18.125 -2586.6 -3.4207 - - 320.2 617.682106 ethylcyclopentane C7H14 98.188 36.363 -3044.8 -10.038 3.5007E-11 3.2347E-06 134.71 569.522107 3-ethylcyclopentene C7H12 96.172 17.517 -2313.6 -3.2689 - - 289.44 565.352108 4-ethylcyclopentene C7H12 96.172 17.523 -2316.6 -3.2704 - - 289.79 566.022109 1-ethylcyclopentene C7H12 96.172 17.642 -2373 -3.2987 - - 296.18 578.42110 ethylcyclopropane C5H10 70.134 15.688 -1843.5 -2.748 - - 261.72 480.932111 4-ethyldecane C12H26 170.338 26.15 -3699.8 -5.7922 - - 356.96 642.632112 3-ethyldecane C12H26 170.338 25.942 -3718.5 -5.719 - - 360.33 648.962113 5-ethyldecane C12H26 170.338 26.24 -3691.9 -5.8239 - - 355.52 639.942114 ethyldecylamine C12H27N 185.353 9.4734 -3389.6 0 - - 415.73 677.72115 3-ethyldiphenylmethane C15H16 196.292 20.148 -3870.9 -3.7837 - - 508.97 786.18


2116 2-ethyldiphenylmethane C15H16 196.292 20.142 -3865.9 -3.7826 - - 508.35 785.232117 4-ethyldiphenylmethane C15H16 196.292 20.192 -3911.1 -3.7924 - - 513.92 793.822118 ethyldocosylamine C24H51N 353.676 8.8381 -4039.9 0 - - 582.99 830.332119 ethyldodecylamine C14H31N 213.407 9.0343 -3379.2 0 - - 445.31 707.42120 ethyldotriacontylamine C34H71N 493.945 8.8972 -4597.4 0 - - 657.53 974.182121 ethyleicosylamine C22H47N 325.622 8.8175 -3901.3 0 - - 568.06 806.72122 ethylene C2H4 28.054 18.796 -999.62 -4.5788 9.9746E-11 6.7880E-06 104.01 282.362123 ethylene carbonate C3H4O3 88.063 -7.8597 -3646.6 9.4034 -1.8774E-02 7.6320E-06 309.55 7902124 ethylene glycol C2H6O2 62.068 82.406 -6347.2 -25.433 -2.3732E-09 8.7467E-06 260.15 6452125 ethylene glycol diacetate C6H10O4 146.143 167.08 -10545 -54.181 1.2204E-11 1.3938E-05 242.15 6532126 ethylene glycol monopropyl ether C5H12O2 104.149 -19.013 -2532.4 14.629 -3.3547E-02 2.0289E-05 183.15 5822127 ethylene oxide C2H4O 44.053 39.923 -2359.5 -12.517 6.9835E-03 -1.1101E-13 160.71 469.152128 ethylene sulfide C2H4S 60.12 53.829 -2977.3 -18.176 1.2693E-02 -2.8763E-06 238.15 5552129 ethylenediamine C2H8N2 60.1 94.089 -5291.4 -32.204 1.4860E-02 1.8928E-13 284.29 5932130 ethyleneimine C2H5N 43.069 8.7006 -2293.5 1.8063 -1.2965E-02 8.0129E-06 195.2 5372131 3-ethylfuran C6H8O 96.129 20.978 -2562.8 -4.3226 - - 289.18 556.262132 2-ethylfuran C6H8O 96.129 20.952 -2565.5 -4.313 - - 289.68 557.252133 ethylheneicosylamine C23H49N 339.649 8.812 -3962.9 0 - - 576.13 818.782134 ethylhentriacontylamine C33H69N 479.918 8.8907 -4544.3 0 - - 655.26 956.122135 ethylheptacosylamine C29H61N 423.81 8.8661 -4340.2 0 - - 608.73 895.82136 ethylheptadecylamine C19H41N 283.542 8.7881 -3669.3 0 - - 506.35 764.72137 4-ethylheptane C9H20 128.258 93.555 -4960.3 -33.114 2.1111E-02 -4.5301E-06 303.15 584.952138 3-ethylheptane C9H20 128.258 12.647 -2894.3 0.2771 -1.1564E-02 7.3625E-06 158.25 5902139 ethylheptatriacontylamine C39H81N 564.079 8.9166 -4811.4 0 - - 656.36 1075.12140 ethylheptylamine C9H21N 143.273 29.047 -3814.2 -6.6852 - - 365.46 503.852141 ethylhexacosylamine C28H59N 409.783 8.881 -4297 0 - - 604.81 881.562142 ethylhexadecylamine C18H39N 269.515 8.7834 -3589.6 0 - - 495.15 754.82143 2-ethylhexanal C8H16O 128.214 8.1124 -3225.4 2.8038 -1.5918E-02 9.0787E-06 200 6072144 3-ethylhexane C8H18 114.231 40.208 -3365.1 -11.285 -5.4180E-09 3.4199E-06 272.04 565.42145 ethylhexatriacontylamine C38H79N 550.052 8.9334 -4788.5 0 - - 657.94 1052.82146 2-ethylhexyl acetate C10H20O2 172.268 18.05 -3977.2 -0.9081 -1.2571E-02 7.2550E-06 180.15 6392147 2-ethylhexyl acrylate C11H20O2 184.279 34.353 -3858.4 -9.3203 3.0189E-03 -2.7271E-14 183.15 6552148 ethylhexylamine C8H19N 129.246 28.706 -3598.7 -6.6343 - - 346.76 599.82149 ethylidene diacetate C6H10O4 146.143 150.3 -9156.7 -48.925 1.0422E-09 1.3981E-05 292 6352150 ethylisobutylamine C6H15N 101.192 27.739 -3041.9 -6.4846 - - 297.59 538.122151 ethylisopropylamine C5H13N 87.165 27.412 -2851.2 -6.4354 - - 279.85 513.82152 5-ethyl-m-xylene C10H14 134.221 63.662 -4631.3 -20.395 7.8833E-03 4.4259E-14 188.82 6552153 4-ethyl-m-xylene C10H14 134.221 10.676 -3016.6 0.5383 -7.7304E-03 4.0929E-06 210.27 6652154 2-ethyl-m-xylene C10H14 134.221 62.133 -4666.5 -19.724 7.3435E-03 -1.1916E-13 256.89 6712155 2-ethylnaphthalene C12H12 156.227 18.492 -3450.2 -3.3461 - - 391.15 774.92156 1-ethylnaphthalene C12H12 156.227 7.565 -3759.7 2.6035 -1.1581E-02 5.1365E-06 259.34 7762157 ethylnonacosylamine C31H65N 451.864 8.8848 -4449.9 0 - - 650.29 924.582158 ethylnonadecylamine C21H45N 311.595 8.7956 -3821.8 0 - - 559.68 795.272159 5-ethylnonane C11H24 156.312 25.303 -3447.2 -5.5775 - - 338.03 619.22160 4-ethylnonane C11H24 156.312 25.125 -3463.1 -5.5145 - - 340.89 624.662161 3-ethylnonane C11H24 156.312 24.951 -3479 -5.4528 - - 343.75 630.132162 ethylnonylamine C11H25N 171.327 9.7264 -3389.6 0 - - 399.86 545.152163 ethyloctacosylamine C30H63N 437.837 8.8939 -4408.5 0 - - 611.33 909.722164 ethyloctadecylamine C20H43N 297.568 8.8029 -3755.5 0 - - 517.74 773.92165 4-ethyloctane C10H22 142.285 87.273 -5136.9 -29.989 1.6016E-02 -2.3588E-06 321.15 609.62166 3-ethyloctane C10H22 142.285 81.394 -5035.5 -27.491 1.3341E-02 -1.3742E-06 323.15 613.62167 ethyloctatriacontylamine C40H83N 578.106 8.9406 -4866.9 0 - - 654.39 1099.12168 ethyloctylamine C10H23N 157.3 29.385 -4024.3 -6.7372 - - 383.17 525.152169 4-ethyl-o-xylene C10H14 134.221 60.023 -4581.4 -18.945 7.0278E-03 1.4101E-14 206.22 6672170 3-ethyl-o-xylene C10H14 134.221 36.998 -3936 -9.7603 7.2747E-11 1.6679E-06 223.64 6802171 ethylpentacosylamine C27H57N 395.757 8.8557 -4225.1 0 - - 600.43 868.172172 ethylpentadecylamine C17H37N 255.488 8.7213 -3475.9 0 - - 484.65 744.22173 3-ethylpentane C7H16 100.204 8.5463 -2297.9 1.5503 -1.2233E-02 8.2670E-06 154.55 540.642174 ethylpentatriacontylamine C37H77N 536.025 8.912 -4729.4 0 - - 658.28 1030.72175 ethylpentylamine C7H17N 115.219 28.33 -3374.5 -6.5757 - - 327.08 5752176 p -ethylphenol C8H10O 122.167 16.909 -3725.5 -1.7886 -4.2275E-03 1.8002E-06 318.23 716.452177 o -ethylphenol C8H10O 122.167 22.124 -3532 -4.4229 - - 367.9 7032178 m -ethylphenol C8H10O 122.167 24.61 -3628.7 -5.2749 - - 423.57 718.82179 1-ethylpropyl acetate C7H14O2 130.187 28.18 -3331 -6.5491 - - 324.86 5772180 1-ethylpropyl butanoate C9H18O2 158.241 31.299 -4292.6 -7.1836 - - 380.3 6102181 1-ethylpropyl formate C6H12O2 116.16 27.991 -3199.2 -6.5447 - - 314.72 5792182 1-ethylpropyl propanoate C8H16O2 144.214 30.104 -3904.8 -6.9422 - - 358.46 5972183 ethylpropylamine C5H13N 87.165 27.372 -2872.1 -6.4221 - - 282.97 5202184 1-ethylpropylamine C5H13N 87.165 27.816 -2985.9 -6.5225 - - 290.71 530.92185 2-ethyl-p-xylene C10H14 134.221 11.014 -2980.1 0.2701 -6.7946E-03 3.5409E-06 219.52 6632186 4-ethylpyridine C7H9N 107.155 15.394 -2661.9 -2.4551 - - 331.5 668.22187 3-ethylpyridine C7H9N 107.155 13.418 -2539.9 -1.8033 - - 329.8 657.72188 2-ethylpyridine C7H9N 107.155 16.788 -2655 -2.9031 - - 318.12 636.2


2189 3-ethylquinoline C11H11N 157.215 31.404 -4721.4 -7.2356 - - 436.05 775.672190 6-ethylquinoline C11H11N 157.215 31.359 -4691.6 -7.2276 - - 433.48 771.142191 8-ethylquinoline C11H11N 157.215 31.261 -4626.8 -7.2099 - - 427.91 761.282192 ethyl-sec-butylamine C6H15N 101.192 27.739 -3041.9 -6.4846 - - 297.59 538.122193 o -ethylstyrene C10H12 132.205 19.45 -3048.1 -3.7357 - - 362.33 672.782194 m -ethylstyrene C10H12 132.205 19.481 -3068.1 -3.7426 - - 364.52 676.812195 p -ethylstyrene C10H12 132.205 19.507 -3084.3 -3.7481 - - 366.3 680.12196 ethyl-tert-butylamine C6H15N 101.192 26.985 -2807.9 -6.3278 - - 280.23 517.032197 ethyltetracosylamine C26H55N 381.73 8.8588 -4173.5 0 - - 595.6 855.62198 ethyltetradecylamine C16H35N 241.461 8.7054 -3379.2 0 - - 471.63 732.82199 2-ethyltetrahydrofuran C6H12O 100.161 20 -2578 -4.0171 - - 300.94 580.072200 3-ethyltetrahydrofuran C6H12O 100.161 19.754 -2606.8 -3.9281 - - 306.29 590.72201 ethyltetratriacontylamine C36H75N 521.999 8.9213 -4700.4 0 - - 659.03 1011.42202 2-ethylthiacyclohexane C7H14S 130.254 17.594 -2663.7 -3.2215 - - 362.46 646.422203 4-ethylthiacyclohexane C7H14S 130.254 17.594 -2663.7 -3.2215 - - 362.46 646.422204 3-ethylthiacyclohexane C7H14S 130.254 17.594 -2663.7 -3.2215 - - 362.46 646.422205 2-ethylthiacyclopentane C6H12S 116.227 17.57 -2685.7 -3.2068 - - 365.3 659.282206 3-ethylthiacyclopentane C6H12S 116.227 17.658 -2740.2 -3.2263 - - 372.12 671.542207 2-ethylthiacyclopropane C4H8S 88.174 16.839 -2335.1 -3.0195 - - 321.2 594.722208 3-ethylthiophene C6H8S 112.196 17.577 -2588.6 -3.2045 - - 348.32 626.72209 2-ethylthiophene C6H8S 112.196 17.555 -2575 -3.1994 - - 346.62 623.62210 p -ethylthiophenol C8H10S 138.233 19.011 -3215 -3.5344 - - 414.27 724.152211 m -ethylthiophenol C8H10S 138.233 19.011 -3215 -3.5344 - - 414.27 724.152212 o -ethylthiophenol C8H10S 138.233 19.001 -3207.8 -3.5323 - - 413.41 722.652213 p -ethyltoluene C9H12 120.194 46.903 -3838.2 -14.154 4.9305E-03 -1.3901E-13 210.83 640.152214 m -ethyltoluene C9H12 120.194 39.891 -3604.2 -11.466 3.5274E-03 7.3492E-14 177.61 637.152215 o -ethyltoluene C9H12 120.194 15.114 -2982.1 -1.2619 -6.3248E-03 3.5155E-06 192.35 651.152216 3-ethyl-trans-2-hexene C8H16 112.215 17.047 -2430.7 -3.0817 - - 286.88 572.892217 4-ethyl-trans-2-hexene C8H16 112.215 18.063 -2446.3 -3.4203 - - 281.69 562.032218 4a-ethyl-trans-decahydronaphthalene C12H22 166.307 18.781 -3182.6 -3.526 - - 423.27 712.432219 1-ethyl-trans-decahydronaphthalene C12H22 166.307 19.052 -3389.6 -3.582 - - 448.85 755.342220 2-ethyl-trans-decahydronaphthalene C12H22 166.307 18.809 -3203.3 -3.5319 - - 425.83 716.722221 ethyltriacontylamine C32H67N 465.891 8.9096 -4516.5 0 - - 653.42 940.452222 ethyltricosylamine C25H53N 367.703 8.8373 -4098.9 0 - - 589.49 842.592223 ethyltridecylamine C15H33N 227.434 8.8785 -3389.6 0 - - 458.8 720.62224 ethyltritriacontylamine C35H73N 507.972 8.89 -4634 0 - - 658.5 992.162225 ethylundecylamine C13H29N 199.38 9.2308 -3379.2 0 - - 430.96 693.12226 ethynylbenzene C8H6 102.136 77.32 -4712.7 -26.032 1.2744E-02 -1.4952E-06 355.15 655.432227 fluoranthene C16H10 202.255 70.68 -6484 -22.241 7.2184E-03 -6.3035E-13 383.33 9052228 fluorene C13H10 166.222 53.938 -5362.2 -16.059 4.5696E-03 8.1430E-13 387.94 8702229 trans -1-fluoro-1-butene C4H7F 74.098 25.674 -2283.7 -6.0898 - - 233.69 455.252230 3-fluoro-1-butene C4H7F 74.098 25.345 -2200.1 -6.0166 - - 226.99 445.342231 4-fluoro-1-butene C4H7F 74.098 25.429 -2219.4 -6.0267 - - 227.77 441.882232 cis -1-fluoro-1-butene C4H7F 74.098 25.674 -2283.7 -6.0898 - - 233.69 455.252233 2-fluoro-1-butene C4H7F 74.098 25.696 -2301.2 -6.0977 - - 236.04 462.012234 trans -1-fluoro-1-decene C10H19F 158.259 27.95 -3499.6 -6.4367 - - 345.28 593.482235 cis -1-fluoro-1-decene C10H19F 158.259 27.95 -3499.6 -6.4367 - - 345.28 593.482236 cis -1-fluoro-1-dodecene C12H23F 186.313 28.645 -3930.3 -6.5443 - - 382.96 637.822237 trans -1-fluoro-1-dodecene C12H23F 186.313 28.645 -3930.3 -6.5443 - - 382.96 637.822238 cis -1-fluoro-1-eicosene C20H39F 298.528 30.283 -5542.2 -6.7417 - - 531.22 820.752239 trans -1-fluoro-1-eicosene C20H39F 298.528 30.283 -5542.2 -6.7417 - - 531.22 820.752240 trans -1-fluoro-1-heptadecene C17H33F 256.448 29.989 -4991.8 -6.7361 - - 476.71 750.12241 cis -1-fluoro-1-heptadecene C17H33F 256.448 29.989 -4991.8 -6.7361 - - 476.71 750.12242 cis -1-fluoro-1-heptene C7H13F 116.179 26.843 -2874.7 -6.2669 - - 289.14 525.962243 trans -1-fluoro-1-heptene C7H13F 116.179 26.843 -2874.7 -6.2669 - - 289.14 525.962244 cis -1-fluoro-1-hexadecene C16H31F 242.421 29.789 -4788 -6.712 - - 458.14 727.242245 trans -1-fluoro-1-hexadecene C16H31F 242.421 29.789 -4788 -6.712 - - 458.14 727.242246 trans -1-fluoro-1-hexene C6H11F 102.152 26.462 -2673.9 -6.2093 - - 270.57 502.872247 cis -1-fluoro-1-hexene C6H11F 102.152 26.462 -2673.9 -6.2093 - - 270.57 502.872248 trans -1-fluoro-1-nonadecene C19H37F 284.501 30.243 -5371.4 -6.7524 - - 513.3 796.82249 cis -1-fluoro-1-nonadecene C19H37F 284.501 30.243 -5371.4 -6.7524 - - 513.3 796.82250 trans -1-fluoro-1-nonene C9H17F 144.232 27.587 -3287.9 -6.3807 - - 326.5 571.182251 cis -1-fluoro-1-nonene C9H17F 144.232 27.587 -3287.9 -6.3807 - - 326.5 571.182252 cis -1-fluoro-1-octadecene C18H35F 270.474 30.143 -5187 -6.75 - - 495.11 773.262253 trans -1-fluoro-1-octadecene C18H35F 270.474 30.143 -5187 -6.75 - - 495.11 773.262254 trans -1-fluoro-1-octene C8H15F 130.206 27.218 -3079.4 -6.3239 - - 307.78 548.712255 cis -1-fluoro-1-octene C8H15F 130.206 27.218 -3079.4 -6.3239 - - 307.78 548.712256 trans -1-fluoro-1-pentadecene C15H29F 228.394 29.547 -4577.9 -6.6793 - - 439.44 704.642257 cis -1-fluoro-1-pentadecene C15H29F 228.394 29.547 -4577.9 -6.6793 - - 439.44 704.642258 trans -1-fluoro-1-pentene C5H9F 88.125 26.074 -2476.9 -6.1507 - - 252.09 479.342259 2-fluoro-1-pentene C5H9F 88.125 25.774 -2396.6 -6.0833 - - 245.68 469.432260 4-fluoro-1-pentene C5H9F 88.125 25.759 -2391.7 -6.0815 - - 245.36 469.682261 5-fluoro-1-pentene C5H9F 88.125 26.554 -2639.8 -6.2554 - - 266.6 504.5


2262 cis -1-fluoro-1-pentene C5H9F 88.125 26.074 -2476.9 -6.1507 - - 252.09 479.342263 3-fluoro-1-pentene C5H9F 88.125 25.759 -2391.7 -6.0815 - - 245.36 469.682264 3-fluoro-1-propene C3H5F 60.071 24.447 -1903.2 -5.8191 - - 200 394.722265 trans -1-fluoro-1-propene C3H5F 60.071 25.256 -2093.8 -6.0246 - - 215.36 430.492266 2-fluoro-1-propene C3H5F 60.071 24.367 -1884.8 -5.8092 - - 197.18 396.622267 cis -1-fluoro-1-propene C3H5F 60.071 25.256 -2093.8 -6.0246 - - 215.36 430.492268 cis -1-fluoro-1-tetradecene C14H27F 214.367 29.272 -4363.8 -6.6395 - - 420.65 682.242269 trans -1-fluoro-1-tetradecene C14H27F 214.367 29.272 -4363.8 -6.6395 - - 420.65 682.242270 trans -1-fluoro-1-tridecene C13H25F 200.34 28.97 -4147.3 -6.5941 - - 401.82 659.992271 cis -1-fluoro-1-tridecene C13H25F 200.34 28.97 -4147.3 -6.5941 - - 401.82 659.992272 trans -1-fluoro-1-undecene C11H21F 172.286 28.304 -3714 -6.4915 - - 364.1 615.672273 cis -1-fluoro-1-undecene C11H21F 172.286 28.304 -3714 -6.4915 - - 364.1 615.672274 1-fluoro-2,2-dimethylbutane C6H13F 104.168 18.241 -2249.2 -3.5117 - - 274.22 514.832275 1-fluoro-2,2-dimethylpropane C5H11F 90.141 10.603 -1560 -1.0981 - - 239.52 478.832276 2-fluoro-2,3-dimethylbutane C6H13F 104.168 18.083 -2143.9 -3.5142 - - 265.02 508.312277 1-fluoro-2,3-dimethylbutane C6H13F 104.168 17.625 -2201.6 -3.3452 - - 275.76 529.462278 cis -1-fluoro-2-butene C4H7F 74.098 25.674 -2283.7 -6.0898 - - 233.69 455.252279 trans -1-fluoro-2-butene C4H7F 74.098 25.674 -2283.7 -6.0898 - - 233.69 455.252280 cis -2-fluoro-2-butene C4H7F 74.098 25.783 -2321.1 -6.1231 - - 237.96 467.832281 trans -2-fluoro-2-butene C4H7F 74.098 25.783 -2321.1 -6.1231 - - 237.96 467.832282 3-fluoro-2-ethyl-1-propene C5H9F 88.125 25.774 -2396.6 -6.0833 - - 245.68 469.432283 1-fluoro-2-ethylbutane C6H13F 104.168 18.111 -2083.5 -3.5535 - - 258.44 501.012284 3-fluoro-2-methyl-1-butene C5H9F 88.125 25.676 -2375.1 -6.069 - - 244.85 472.952285 cis -1-fluoro-2-methyl-1-butene C5H9F 88.125 25.987 -2459.5 -6.1369 - - 251.57 482.632286 4-fluoro-2-methyl-1-butene C5H9F 88.125 25.774 -2396.6 -6.0833 - - 245.68 469.432287 trans -1-fluoro-2-methyl-1-butene C5H9F 88.125 25.987 -2459.5 -6.1369 - - 251.57 482.632288 1-fluoro-2-methyl-1-propene C4H7F 74.098 25.927 -2364.1 -6.1565 - - 241.85 475.392289 3-fluoro-2-methyl-1-propene C4H7F 74.098 25.915 -2366.4 -6.1488 - - 241.94 473.422290 1-fluoro-2-methylbutane C5H11F 90.141 17.311 -2056.3 -3.2501 - - 245.81 494.452291 2-fluoro-2-methylbutane C5H11F 90.141 13.464 -1743.3 -2.0382 - - 233.68 486.172292 1-fluoro-2-methyl-cis-2-butene C5H9F 88.125 25.987 -2459.5 -6.1369 - - 251.57 482.632293 1-fluoro-2-methylpentane C6H13F 104.168 18.075 -2270.9 -3.4505 - - 278.16 522.412294 2-fluoro-2-methylpentane C6H13F 104.168 17.755 -2184.6 -3.3931 - - 272.61 523.262295 3-fluoro-2-methylpentane C6H13F 104.168 18.164 -2198.1 -3.5126 - - 269.77 511.812296 1-fluoro-2-methylpropane C4H9F 76.114 10.983 -1481.5 -1.21 - - 222.26 444.562297 2-fluoro-2-methylpropane C4H9F 76.114 14.827 -1629.6 -2.5388 - - 210.15 446.832298 1-fluoro-2-methyl-trans-2-butene C5H9F 88.125 25.987 -2459.5 -6.1369 - - 251.57 482.632299 1-fluoro-3,3-dimethylbutane C6H13F 104.168 18.043 -2213.4 -3.4677 - - 272.58 517.292300 2-fluoro-3,3-dimethylbutane C6H13F 104.168 17.743 -2126.9 -3.4171 - - 266.66 517.42301 cis -1-fluoro-3-methyl-1-butene C5H9F 88.125 25.972 -2454.7 -6.1353 - - 251.25 482.912302 4-fluoro-3-methyl-1-butene C5H9F 88.125 25.759 -2391.7 -6.0815 - - 245.36 469.682303 trans -1-fluoro-3-methyl-1-butene C5H9F 88.125 25.972 -2454.7 -6.1353 - - 251.25 482.912304 3-fluoro-3-methyl-1-butene C5H9F 88.125 25.489 -2330 -6.0355 - - 242.12 473.892305 2-fluoro-3-methyl-1-butene C5H9F 88.125 25.676 -2375.1 -6.069 - - 244.85 472.952306 1-fluoro-3-methyl-2-butene C5H9F 88.125 25.987 -2459.5 -6.1369 - - 251.57 482.632307 2-fluoro-3-methyl-2-butene C5H9F 88.125 25.904 -2442.6 -6.1245 - - 251.05 486.022308 1-fluoro-3-methylbutane C5H11F 90.141 10.721 -1667.8 -1.0874 - - 251.44 490.842309 2-fluoro-3-methylbutane C5H11F 90.141 10.654 -1620 -1.0886 - - 246.45 486.772310 1-fluoro-3-methylpentane C6H13F 104.168 17.919 -2292 -3.393 - - 281.98 529.762311 2-fluoro-3-methylpentane C6H13F 104.168 18.005 -2218.2 -3.4539 - - 273.46 5192312 3-fluoro-3-methylpentane C6H13F 104.168 18.083 -2143.9 -3.5142 - - 265.02 508.312313 2-fluoro-4-methylpentane C6H13F 104.168 18.005 -2218.2 -3.4539 - - 273.46 5192314 1-fluoro-4-methylpentane C6H13F 104.168 18.012 -2279.3 -3.4273 - - 279.69 525.352315 fluorobenzene C6H5F 96.104 -5.4849 -1859.7 7.1515 -1.6467E-02 9.2622E-06 230.94 560.092316 1-fluorobutane C4H9F 76.114 14.983 -1804.2 -2.4946 - - 221.9 460.72317 2-fluorobutane C4H9F 76.114 15.513 -1767.3 -2.7101 - - 221.44 458.552318 3-fluoro-cis-2-pentene C5H9F 88.125 25.987 -2459.5 -6.1369 - - 251.57 482.632319 5-fluoro-cis-2-pentene C5H9F 88.125 26.074 -2476.9 -6.1507 - - 252.09 479.342320 4-fluoro-cis-2-pentene C5H9F 88.125 25.972 -2454.7 -6.1353 - - 251.25 482.912321 1-fluoro-cis-2-pentene C5H9F 88.125 26.074 -2476.9 -6.1507 - - 252.09 479.342322 2-fluoro-cis-2-pentene C5H9F 88.125 25.987 -2459.5 -6.1369 - - 251.57 482.632323 1-fluorodecane C10H21F 160.275 21.997 -3291.6 -4.489 - - 342.13 623.12324 1-fluorodocosane C22H45F 328.598 22.109 -4522.7 -4.3256 - - 574.49 783.552325 1-fluorododecane C12H25F 188.329 24.949 -3813.4 -5.3435 - - 373.77 658.62326 1-fluorodotriacontane C32H65F 468.867 18.28 -3864 -3.5244 - - 632.77 908.632327 1-fluoroeicosane C20H41F 300.544 37.622 -5815.7 -9.0637 - - 468.36 756.82328 fluoroform CHF3 70.014 34.473 -1595.6 -10.394 2.1739E-09 1.2925E-05 117.97 298.892329 1-fluoroheneicosane C21H43F 314.571 22.153 -4486.8 -4.329 - - 565.24 772.532330 1-fluorohentriacontane C31H63F 454.84 18.883 -3995.5 -3.6565 - - 629.5 893.612331 1-fluoroheptacosane C27H55F 398.732 20.89 -4405.9 -4.0854 - - 611.47 841.242332 1-fluoroheptadecane C17H35F 258.463 32.191 -5031.1 -7.4542 - - 437.25 726.22333 1-fluoroheptane C7H15F 118.195 18.15 -2537.1 -3.3874 - - 287.63 555.82334 1-fluoroheptatriacontane C37H75F 539.001 15.124 -3123.1 -2.8264 - - 637.89 993.63


2335 1-fluorohexacosane C26H53F 384.705 21.262 -4468.6 -4.1624 - - 605.38 829.262336 1-fluorohexadecane C16H33F 244.437 30.861 -4798.6 -7.0709 - - 425.78 714.62337 1-fluorohexane C6H13F 104.168 17.033 -2289.6 -3.073 - - 266.99 528.12338 2-fluorohexane C6H13F 104.168 17.944 -2288.6 -3.4021 - - 281.37 528.592339 3-fluorohexane C6H13F 104.168 18.047 -2274.7 -3.44 - - 278.85 523.732340 1-fluorohexatriacontane C36H73F 524.974 15.762 -3274.2 -2.9693 - - 637.83 974.252341 1-fluorononacosane C29H59F 426.786 19.977 -4228.8 -3.8926 - - 621.7 866.342342 1-fluorononadecane C19H39F 286.517 35.576 -5540 -8.4521 - - 458.57 747.32343 1-fluorononane C9H19F 146.248 20.655 -3039.2 -4.1028 - - 325.08 602.92344 1-fluorononatriacontane C39H79F 567.055 13.893 -2824.6 -2.55 - - 635.69 1035.32345 1-fluorooctacosane C28H57F 412.759 20.452 -4326.7 -3.9926 - - 617.21 8542346 1-fluorooctadecane C18H37F 272.49 33.548 -5247.9 -7.8547 - - 447.54 737.12347 1-fluorooctane C8H17F 132.221 19.319 -2784.3 -3.7182 - - 306.93 580.52348 1-fluorooctatriacontane C38H77F 553.028 14.509 -2971.4 -2.6893 - - 636.63 1013.12349 1-fluoropentacosane C25H51F 370.678 21.564 -4513.9 -4.2224 - - 598.98 818.022350 1-fluoropentadecane C15H31F 230.41 29.076 -4529 -6.5439 - - 413.43 702.12351 3-fluoropentane C5H11F 90.141 18.781 -2122.2 -3.7373 - - 255.47 490.092352 1-fluoropentane C5H11F 90.141 16.127 -2049.4 -2.8284 - - 244.86 496.72353 2-fluoropentane C5H11F 90.141 19.838 -2196.8 -4.0805 - - 246.85 493.552354 1-fluoropentatriacontane C35H71F 510.947 16.404 -3425.5 -3.1121 - - 637.28 956.142355 1-fluoropropane C3H7F 62.087 15.65 -1614.4 -2.7922 - - 203.15 4222356 2-fluoropropane C3H7F 62.087 -7.4089 -1491.9 9.351 -3.1910E-02 2.4740E-05 224.15 415.682357 1-fluorotetracontane C40H81F 581.082 13.305 -2679.5 -2.4179 - - 633.44 1057.72358 1-fluorotetracosane C24H49F 356.652 21.815 -4536.7 -4.2724 - - 591.38 806.262359 1-fluorotetradecane C14H29F 216.383 28.669 -4359 -6.4514 - - 400.77 688.72360 1-fluorotetratriacontane C34H69F 496.92 17.042 -3575.3 -3.2534 - - 636.24 939.212361 p -fluorotoluene C7H7F 110.131 107.75 -5039.8 -39.443 2.9500E-02 -8.2554E-06 341.15 590.482362 4-fluoro-trans-2-pentene C5H9F 88.125 25.972 -2454.7 -6.1353 - - 251.25 482.912363 3-fluoro-trans-2-pentene C5H9F 88.125 25.987 -2459.5 -6.1369 - - 251.57 482.632364 2-fluoro-trans-2-pentene C5H9F 88.125 25.987 -2459.5 -6.1369 - - 251.57 482.632365 5-fluoro-trans-2-pentene C5H9F 88.125 26.074 -2476.9 -6.1507 - - 252.09 479.342366 1-fluoro-trans-2-pentene C5H9F 88.125 26.074 -2476.9 -6.1507 - - 252.09 479.342367 1-fluorotriacontane C30H61F 440.813 19.451 -4117.8 -3.7799 - - 625.81 879.522368 1-fluorotricosane C23H47F 342.625 21.989 -4541.1 -4.3041 - - 583.51 795.192369 1-fluorotridecane C13H27F 202.356 26.662 -4074.2 -5.8528 - - 387.53 674.22370 1-fluorotritriacontane C33H67F 482.893 17.67 -3722.1 -3.3915 - - 634.73 923.42371 1-fluoroundecane C11H23F 174.302 23.468 -3549.1 -4.9172 - - 358.15 641.62372 formaldehyde CH2O 30.026 41.96 -2135.5 -13.765 9.5680E-03 -5.1101E-12 181.15 4082373 formamide CH3NO 45.041 25.011 -3967.7 -5.2292 - - 275.7 7712374 formanilide C7H7NO 121.139 -5.9746 -3857.6 8.4845 -1.7089E-02 6.8480E-06 323.15 7872375 formic acid CH2O2 46.026 27.928 -2597.6 -7.2489 6.4110E-10 3.9421E-06 281.55 5802376 fumaric acid C4H4O4 116.073 -179.45 615.72 78 -7.1951E-02 2.2729E-05 560.15 7712377 furan C4H4O 68.075 24.956 -2162.4 -6.1066 -2.4185E-10 2.0858E-06 187.55 490.152378 furfural C5H4O2 96.086 32.034 -3493 -8.1424 2.2074E-10 1.9582E-06 236.65 6572379 furfuryl alcohol C5H6O2 98.101 31.435 -3785.1 -7.9113 2.0812E-03 1.2964E-13 258.52 6322380 gamma-butyrolactone C4H6O2 86.09 10.9 -2866.1 -0.3865 -2.6501E-03 1.2711E-06 229.78 7392381 gamma-terpinene C10H16 136.237 4.2428 -3019.3 3.856 -1.4383E-02 7.5045E-06 220 6612382 glutaric acid C5H8O4 132.116 109.33 -9608.3 -34.494 9.0733E-03 1.4829E-12 370.65 8072383 glutaric anhydride C5H6O3 114.101 42.803 -5178.5 -11.378 -4.9820E-11 1.8154E-06 328 8382384 glutaronitrile C5H6N2 94.117 60.149 -5309.3 -18.776 6.8232E-03 -1.3443E-13 244.21 7822385 glycerol C3H8O3 92.095 15.501 -4526.6 -1.666 - - 291.33 7232386 glyceryl triacetate C9H14O6 218.207 0.5931 -4664.7 7.3556 -2.2339E-02 1.0189E-05 277.25 7042387 guaiacol C7H8O2 124.139 62.594 -5260.2 -18.589 4.2117E-09 4.8237E-06 304.65 6972388 halothane C2HBrClF3 197.382 -26.68 -1520.5 17.746 -3.9345E-02 2.3399E-05 223.15 5212389 heneicosane C21H44 296.58 44.831 -6605.6 -11.239 - - 393.36 779.522390 heneicosanenitrile C21H41N 307.564 28.797 -5493.7 -6.2693 - - 580 824.052391 1-heneicosene C21H42 294.564 43.442 -6472.4 -10.814 - - 395.76 779.352392 heneicosylamine C21H45N 311.595 8.7139 -3897.4 0 - - 577.94 822.42393 heneicosylbenzene C27H48 372.678 56.771 -8429.8 -14.715 - - 450.12 860.932394 heneicosylcyclohexane C27H54 378.726 57.483 -8440.1 -14.968 - - 449.48 864.142395 heneicosylcyclopentane C26H52 364.699 34.644 -6065.9 -8.1006 - - 554.45 850.132396 1-heneicosyne C21H40 292.549 30.258 -5268.7 -6.7835 - - 485.02 782.422397 hentriacontane C31H64 436.849 86.257 -11226 -23.75 - - 468.89 904.882398 1-hentriacontene C31H62 434.833 84.58 -11078 -23.233 - - 472.55 901.892399 hentriacontylamine C31H65N 451.864 8.7196 -4485.1 0 - - 673.12 958.152400 hentriacontylbenzene C37H68 512.947 106.28 -13828 -29.616 - - 510.77 979.862401 hentriacontylcyclohexane C37H74 518.995 105.48 -13713 -29.401 - - 510.31 987.612402 hentriacontylcyclopentane C36H72 504.968 26.533 -4855.1 -6.0164 - - 574.15 974.922403 1-hentriacontyne C31H60 432.817 171.61 -20268 -49.224 - - 605.02 896.172404 N-heptacontane C70H142 983.897 105.24 -17160 -28.257 - - 666.45 926.152405 heptacosane C27H56 380.742 67.166 -9153.5 -17.986 - - 441.99 851.532406 1-heptacosene C27H54 378.726 65.388 -8996.1 -17.437 - - 445.29 849.932407 heptacosylamine C27H57N 395.757 8.7195 -4274.8 0 - - 620.6 898.82


2408 heptacosylbenzene C33H60 456.839 86.344 -11622 -23.641 - - 489 925.342409 heptacosylcyclohexane C33H66 462.887 86.26 -11568 -23.646 - - 488.55 931.572410 heptacosylcyclopentane C32H64 448.86 30.679 -5563.6 -7.0785 - - 575.77 918.632411 1-heptacosyne C27H52 376.71 91.527 -11667 -25.277 - - 557.02 847.492412 heptadecanal C17H34O 254.456 25.563 -4773.4 -5.2945 - - 455.05 752.22413 heptadecane C17H36 240.473 173.4 -10943 -59.212 2.0705E-02 -1.3433E-12 295.13 733.372414 1,4-heptadecanediol C17H36O2 272.472 9.1386 -4262.9 -0.0062 - - 574.33 836.792415 1,3-heptadecanediol C17H36O2 272.472 9.1396 -4132 -0.0066 - - 540.52 811.072416 1,2-heptadecanediol C17H36O2 272.472 9.1394 -4063.3 -0.0065 - - 547.43 797.592417 1,17-heptadecanediol C17H36O2 272.472 9.1329 -4177.8 -0.0063 - - 563.32 820.622418 heptadecanenitrile C17H33N 251.456 29.382 -5272.3 -6.4524 - - 540.9 779.152419 2-heptadecanethiol C17H36S 272.539 32.783 -5496.6 -7.5145 - - 497.97 7772420 1-heptadecanethiol C17H36S 272.539 98.972 -8967.5 -30.316 3.1006E-03 2.8533E-06 471.15 786.012421 heptadecanoic acid C17H34O2 270.456 33.812 -5992.6 -7.6713 - - 493.07 789.152422 2-heptadecanol C17H36O 256.472 47.844 -6764 -12.131 - - 494.15 764.42423 1-heptadecanol C17H36O 256.472 -2.1471 -6652.4 11.311 -3.3612E-02 1.3573E-05 327.05 7702424 2-heptadecanone C17H34O 254.456 27.956 -4913.2 -6.0518 - - 451.02 745.972425 1-heptadecene C17H34 238.457 87.084 -7798.2 -26.138 1.9006E-09 4.5584E-06 284.4 7362426 heptadecyl acetate C19H38O2 298.51 47.955 -10125 -10.721 - - 609.02 771.32427 heptadecyl butanoate C21H42O2 326.563 67.606 -15732 -15.136 - - 675.06 789.72428 heptadecyl formate C18H36O2 284.483 41.545 -8306.3 -9.289 - - 575.68 766.32429 heptadecyl propanoate C20H40O2 312.536 54.573 -12064 -12.2 - - 639.52 7822430 heptadecylamine C17H37N 255.488 8.8879 -3701.3 0 - - 471.94 767.82431 heptadecylbenzene C23H40 316.571 43.13 -6827.5 -10.613 - - 418.77 8232432 heptadecylcyclohexane C23H46 322.618 44.101 -6859.5 -10.946 - - 418 823.972433 heptadecylcyclopentane C22H44 308.591 34.545 -5841 -8.0626 - - 524.26 808.792434 3-heptadecyne C17H32 236.441 21.448 -4063.4 -4.1612 - - 437.82 739.62435 2-heptadecyne C17H32 236.441 21.34 -4128.8 -4.1176 - - 446.13 753.82436 1-heptadecyne C17H32 236.441 226.56 -10745 -85.256 6.4064E-02 -1.9726E-05 457.15 736.212437 N-heptahexacontane C67H136 941.817 102.57 -16685 -27.51 - - 658.76 917.152438 1-heptanal C7H14O 114.188 82.037 -5030.9 -27.566 1.2058E-02 6.7371E-13 230.15 6032439 heptane C7H16 100.204 65.026 -3818.8 -21.684 1.0387E-02 1.0206E-14 182.56 540.262440 1,6-heptanediol C7H16O2 132.203 9.6698 -3283.5 -0.0093 - - 401.97 627.982441 1,2-heptanediol C7H16O2 132.203 9.6685 -3457.3 -0.0088 - - 423.27 661.262442 1,4-heptanediol C7H16O2 132.203 9.667 -3673.6 -0.0083 - - 449.76 702.652443 2,6-heptanediol C7H16O2 132.203 9.5948 -3400.1 -0.0087 - - 420.04 660.112444 1,7-heptanediol C7H16O2 132.203 9.7403 -3624.2 -0.0086 - - 439.8 683.182445 1,3-heptanediol C7H16O2 132.203 9.668 -3531.7 -0.0086 - - 432.37 675.492446 2,4-heptanediol C7H16O2 132.203 9.5948 -3400.1 -0.0087 - - 420.04 660.112447 2,3-heptanediol C7H16O2 132.203 9.5948 -3400.1 -0.0087 - - 420.04 660.112448 heptanenitrile C7H13N 111.187 29.376 -3861 -6.7877 - - 368.43 643.12449 2-heptanethiol C7H16S 132.27 19.296 -2881.4 -3.7184 - - 321.04 6322450 heptanoic acid C7H14O2 130.187 202.01 -11589 -69.941 2.5732E-02 4.2361E-13 265.83 6802451 1-heptanol C7H16O 116.203 -19.921 -4323.9 18.794 -5.0553E-02 2.6161E-05 239.15 631.92452 2-heptanol C7H16O 116.203 53.56 -4682.1 -15.411 7.1219E-10 4.1355E-06 243 5882453 3-heptanol C7H16O 116.203 27.813 -3741 -6.163 - - 331.72 585.832454 4-heptanol C7H16O 116.203 23.959 -3459 -4.9382 - - 328.4 583.12455 3-heptanone C7H14O 114.188 22.665 -3094.7 -4.7358 - - 314.62 600.162456 2-heptanone C7H14O 114.188 -13.026 -2642.5 11.879 -2.7571E-02 1.4560E-05 238.15 611.552457 4-heptanone C7H14O 114.188 12.11 -2346.3 -1.3758 - - 305.01 595.312458 heptatriacontane C37H76 521.01 110.62 -14058 -31.016 - - 502.76 1004.22459 1-heptatriacontene C37H74 518.995 109.93 -13994 -30.803 - - 506.79 998.342460 heptatriacontylamine C37H77N 536.025 8.7436 -4767.3 0 - - 680.2 1068.62461 1-heptatriacontyne C37H72 516.979 369.11 -43043 -107.52 - - 677.02 985.152462 cis -2-heptene C7H14 98.188 9.1082 -2302.2 1.1634 -1.0763E-02 7.0739E-06 164 5492463 cis -3-heptene C7H14 98.188 51.159 -3336.1 -16.342 7.3561E-03 -4.5258E-14 136.51 5452464 trans -2-heptene C7H14 98.188 35.981 -2986.1 -9.9356 -3.7562E-11 3.4663E-06 163.67 5432465 1-heptene C7H14 98.188 38.126 -3064 -10.679 1.2244E-10 3.6680E-06 154.27 537.292466 trans -3-heptene C7H14 98.188 11.405 -2419.8 0.4892 -1.1842E-02 8.4421E-06 136.52 5402467 heptyl acetate C9H18O2 158.241 26.534 -3647.1 -5.9292 - - 348.71 643.92468 heptyl butanoate C11H22O2 186.294 28.184 -3963.6 -6.4312 - - 396.49 675.52469 heptyl formate C8H16O2 144.214 28.787 -3727.4 -6.6478 - - 361.83 633.62470 heptyl mercaptan C7H16S 132.27 -7.0418 -2879.8 9.128 -2.2899E-02 1.1894E-05 229.92 6452471 heptyl propanoate C10H20O2 172.268 28.405 -3899.4 -6.5027 - - 385.66 659.62472 2-heptyl-[1,2,3,4-tetrahydronaphthalene] C17H26 230.393 21.142 -4217.9 -4.037 - - 540.02 793.722473 1-heptyl-[1,2,3,4-tetrahydronaphthalene] C17H26 230.393 21.111 -4187.9 -4.0309 - - 536.41 788.412474 heptylamine C7H17N 115.219 55.958 -4479.3 -16.54 -9.1120E-10 4.8463E-06 254.15 6072475 heptylbenzene C13H20 176.302 89.281 -6409.3 -29.248 1.0328E-02 6.2451E-14 225.15 7142476 heptylcyclohexane C13H26 182.349 41.78 -4888.7 -10.49 -3.9757E-03 3.9933E-06 384.15 708.632477 heptylcyclopentane C12H24 168.323 48.074 -4887.6 -13.081 -2.0206E-03 3.6908E-06 368.15 6792478 1-heptylcyclopentene C12H22 166.307 20.567 -3366.7 -4.0285 - - 388.93 680.782479 1-heptylnaphthalene C17H22 226.362 21.564 -4391.8 -4.1233 - - 551.92 811.442480 2-heptylnaphthalene C17H22 226.362 21.579 -4407 -4.1262 - - 553.73 814.1


2481 2-heptyne C7H12 96.172 18.955 -2488.4 -3.7179 - - 288.22 581.92482 3-heptyne C7H12 96.172 18.759 -2445.8 -3.6615 - - 284.48 574.592483 1-heptyne C7H12 96.172 257.72 -8148.1 -103.33 1.0182E-01 -3.7742E-05 287.15 559.692484 hexachloro-1,3-butadiene C4Cl6 260.759 35.591 -4138 -9.0606 2.9025E-10 5.9012E-07 252.15 7412485 hexachlorobenzene C6Cl6 284.781 -134.36 -1545.9 61.748 -6.5123E-02 2.0872E-05 501.7 8252486 hexachlorocyclopentadiene C5Cl6 272.77 -9.7942 -3316.1 10.171 -2.1115E-02 9.2045E-06 284.49 7462487 hexachloroethane C2Cl6 236.737 -366.22 6678.9 155.63 -1.5563E-01 5.5600E-05 306.15 6982488 hexacosane C26H54 366.715 62.745 -8670.7 -16.648 - - 434.61 839.062489 1-hexacosene C26H52 364.699 61.095 -8523.8 -16.139 - - 437.83 837.682490 hexacosylamine C26H55N 381.73 8.7198 -4216.6 0 - - 615.11 884.992491 hexacosylbenzene C32H58 442.813 80.907 -11041 -22.002 - - 483.14 913.772492 hexacosylcyclohexane C32H64 448.86 80.86 -10988 -22.02 - - 482.63 919.672493 hexacosylcyclopentane C31H62 434.833 31.59 -5704.4 -7.3131 - - 574.11 905.992494 1-hexacosyne C26H50 362.683 77.157 -10159 -20.955 - - 545.02 8362495 hexadecanal C16H32O 240.429 25.1 -4627.2 -5.1681 - - 444.21 740.12496 hexadecane C16H34 226.446 99.109 -7533.3 -32.251 1.0453E-02 1.2328E-12 291.32 720.62497 1,16-hexadecanediol C16H34O2 258.445 9.278 -4185.3 -0.0066 - - 553.54 804.312498 1,2-hexadecanediol C16H34O2 258.445 9.2752 -4062.1 -0.0068 - - 537.47 781.522499 1,4-hexadecanediol C16H34O2 258.445 9.2743 -4266 -0.0065 - - 564.47 820.772500 1,3-hexadecanediol C16H34O2 258.445 9.2754 -4132.2 -0.0068 - - 531.15 795.012501 hexadecanenitrile C16H31N 237.429 29.379 -5173.2 -6.4658 - - 529.74 768.132502 1-hexadecanethiol C16H34S 258.512 146.33 -10322 -48.992 1.6719E-02 -6.5786E-07 461.15 774.682503 2-hexadecanethiol C16H34S 258.512 31.767 -5261.4 -7.2418 - - 485.49 7682504 hexadecanoic acid C16H32O2 256.429 34.656 -5264.5 -8.8645 2.3028E-03 -3.6120E-13 335.66 7762505 1-hexadecanol C16H34O 242.445 57.399 -7352.1 -15.161 - - 322.35 7612506 2-hexadecanol C16H34O 242.445 46.569 -6492 -11.786 - - 481.9 754.22507 2-hexadecanone C16H32O 240.429 25.41 -4596.9 -5.2849 - - 440.45 736.512508 1-hexadecene C16H32 224.43 10.592 -4421 1.9605 -1.2372E-02 5.5619E-06 277.51 7222509 hexadecyl acetate C18H36O2 284.483 42.609 -8570.9 -9.5288 - - 578.77 762.52510 hexadecyl butanoate C20H40O2 312.536 54.923 -12150 -12.281 - - 640.01 781.82511 hexadecyl formate C17H34O2 270.456 38.053 -7255.7 -8.5187 - - 547.7 757.12512 hexadecyl propanoate C19H38O2 298.51 47.036 -9899.7 -10.512 - - 607.32 773.52513 hexadecylamine C16H35N 241.461 8.8638 -3596.7 0 - - 460.81 757.52514 hexadecylbenzene C22H38 302.544 43.084 -6522.9 -10.725 - - 505.14 810.52515 hexadecylcyclohexane C22H44 308.591 -150.02 -420.08 65.603 -5.8899E-02 1.7241E-05 497.15 813.422516 hexadecylcyclopentane C21H42 294.564 -187.55 757.66 80.621 -7.1155E-02 2.0926E-05 488.15 797.252517 1-hexadecylcyclopentene C21H40 292.549 23.768 -4619.7 -4.8089 - - 495.02 775.662518 3-hexadecyne C16H30 222.414 20.812 -3899.8 -3.9879 - - 426.24 729.152519 2-hexadecyne C16H30 222.414 20.888 -3973.5 -4.0017 - - 433.9 742.192520 1-hexadecyne C16H30 222.414 136.73 -7625.1 -50.137 3.8522E-02 -1.2734E-05 445.15 724.262521 1,cis-4-hexadiene C6H10 82.145 16.939 -2075.7 -3.1315 - - 263.34 514.532522 1,5-hexadiene C6H10 82.145 10.589 -2010.6 0.2881 -9.5620E-03 7.1640E-06 132.47 5072523 trans -2,trans-4-hexadiene C6H10 82.145 40.712 -3086.9 -11.634 2.3357E-09 4.1939E-06 228.25 5352524 cis -2,cis-4-hexadiene C6H10 82.145 17.113 -2170.4 -3.1738 - - 274.92 539.462525 cis -2,trans-4-hexadiene C6H10 82.145 5.6098 -2151.2 2.6753 -1.2840E-02 8.2559E-06 177.05 5382526 2,3-hexadiene C6H10 82.145 16.932 -2094.2 -3.1241 - - 265.71 523.912527 1,trans-4-hexadiene C6H10 82.145 16.939 -2075.7 -3.1315 - - 263.34 514.532528 1,trans-3-hexadiene C6H10 82.145 17.072 -2130.9 -3.1644 - - 269.63 526.72529 1,cis-3-hexadiene C6H10 82.145 17.072 -2130.9 -3.1644 - - 269.63 526.72530 1,2-hexadiene C6H10 82.145 17.135 -2158 -3.1746 - - 272.21 534.072531 hexaethylbenzene C18H30 246.436 10.994 -3928.8 0.7765 -8.2286E-03 4.0556E-06 407.15 734.782532 hexafluoroacetone C3F6O 166.023 -8.0192 -1468.9 10.266 -3.9760E-02 3.4907E-05 147.7 357.142533 hexafluorobenzene C6F6 186.057 -38.809 -1342.2 22.204 -3.8813E-02 2.1000E-05 278.25 516.732534 hexafluoroethane C2F6 138.013 21.435 -1229.3 -5.661 3.6729E-03 4.8788E-11 172.45 292.82535 1,1,2,2,3,3-hexafluoropropane C3H2F6 152.04 24.941 -2184.1 -5.8507 - - 250 417.092536 1,1,1,2,3,3-hexafluoropropane C3H2F6 152.04 24.808 -2121.9 -5.826 - - 250 407.332537 1,1,1,3,3,3-hexafluoropropane C3H2F6 152.04 24.598 -2079.5 -5.7837 - - 216.24 406.852538 1,1,1,2,2,3-hexafluoropropane C3H2F6 152.04 25.048 -2154.5 -5.8703 - - 250 401.212539 hexafluoropropylene C3F6 150.024 22.62 -1557.5 -5.8544 2.6148E-03 -9.7789E-14 116.65 3682540 N-hexahexacontane C66H134 927.79 101.97 -16553 -27.348 - - 656.13 914.152541 hexamethyl phosphoramide C6H18N3OP 179.203 79.722 -6055.4 -24.895 -7.1377E-08 9.5549E-06 280.15 506.152542 hexamethylbenzene C12H18 162.275 148.12 -7368.8 -54.569 3.7882E-02 -1.0004E-05 451.15 7582543 hexamethylcyclotrisiloxane C6H18O3Si3 222.462 37.417 -3481.4 -10.103 1.0086E-08 2.2130E-06 337.15 554.22544 hexamethyldisilazane C6H19NSi2 161.394 90.597 -4911 -31.339 1.5295E-02 1.3413E-12 293.15 5442545 hexamethyldisiloxane C6H18OSi2 162.378 13.179 -2241.7 -1.3026 -3.3036E-03 2.0403E-06 204.93 518.72546 hexamethylenediamine C6H16N2 116.207 -22.216 -3148.9 15.888 -2.8891E-02 1.2928E-05 313.95 6632547 hexamethyleneimine C6H13N 99.176 50.425 -4102.3 -14.587 -7.6705E-10 3.7877E-06 236.15 6152548 2,3,3,4,4,5-hexamethylhexane C12H26 170.338 23.912 -3384.2 -5.211 - - 350.69 672.822549 2,2,3,3,4,4-hexamethylhexane C12H26 170.338 23.207 -3371.8 -4.9946 - - 356.4 691.432550 2,2,3,3,4,5-hexamethylhexane C12H26 170.338 24.2 -3359.2 -5.3119 - - 345.81 662.992551 2,2,3,4,4,5-hexamethylhexane C12H26 170.338 23.912 -3384.2 -5.211 - - 350.69 672.822552 2,2,3,3,5,5-hexamethylhexane C12H26 170.338 24.046 -3297.7 -5.2882 - - 341.83 661.752553 2,2,3,4,5,5-hexamethylhexane C12H26 170.338 24.587 -3327.3 -5.4476 - - 339.54 650.35


2554 2,2,3,3,4,4-hexamethylpentane C11H24 156.312 22.311 -3144.3 -4.7571 - - 339.05 672.562555 hexanal C6H12O 100.161 -10.865 -2385.2 10.619 -2.5662E-02 1.4529E-05 217.15 5792556 hexane C6H14 86.177 69.738 -3627.8 -23.927 1.2810E-02 -1.6844E-13 177.84 507.432557 2,3-hexanediol C6H14O2 118.176 9.5695 -3186.4 -0.0092 - - 394.92 628.032558 1,4-hexanediol C6H14O2 118.176 9.6447 -3567 -0.0084 - - 437.92 691.942559 2,5-hexanediol C6H14O2 118.176 9.5687 -3291.6 -0.0089 - - 407.97 648.792560 1,3-hexanediol C6H14O2 118.176 9.6457 -3425.5 -0.0088 - - 420.54 664.482561 1,2-hexanediol C6H14O2 118.176 9.6462 -3351.4 -0.009 - - 411.43 650.12562 1,6-hexanediol C6H14O2 118.176 98.571 -7823.8 -31.753 1.0862E-02 -9.3985E-13 315.15 6702563 3,4-hexanediol C6H14O2 118.176 9.5685 -3311.5 -0.0089 - - 410.44 652.712564 1,5-hexanediol C6H14O2 118.176 9.6458 -3404.3 -0.0088 - - 417.93 660.362565 hexanenitrile C6H11N 97.16 11.006 -2612.9 -0.355 -3.6747E-03 2.0975E-06 192.85 622.052566 2-hexanethiol C6H14S 118.243 20.094 -2756.4 -4.0244 - - 302.57 6072567 hexanoic acid C6H12O2 116.16 55.706 -5660.2 -15.458 1.0823E-09 1.8718E-06 270.15 6672568 1-hexanol C6H14O 102.177 38.204 -4354.5 -9.5687 - - 228.55 611.352569 2-hexanol C6H14O 102.177 53.647 -4739.9 -15.189 1.9796E-10 2.5900E-06 223 586.22570 3-hexanol C6H14O 102.177 24.402 -3200.5 -5.2416 - - 309.28 579.32571 2-hexanone C6H12O 100.161 4.0508 -2627.6 3.7783 -1.4342E-02 8.0592E-06 217.35 587.052572 3-hexanone C6H12O 100.161 41.5 -3548.5 -11.617 2.3758E-10 3.2773E-06 217.5 582.822573 hexatriacontane C36H74 506.984 107.27 -13640 -30.029 - - 497.57 985.672574 1-hexatriacontene C36H72 504.968 106.42 -13564 -29.766 - - 501.58 980.332575 hexatriacontylamine C36H75N 521.999 8.7344 -4718.8 0 - - 680.73 1047.62576 hexatriacontylbenzene C42H78 583.081 123.93 -15994 -34.822 - - 534.05 1067.62577 hexatriacontylcyclohexane C42H84 589.129 121.44 -15728 -34.091 - - 533.74 1079.22578 hexatriacontylcyclopentane C41H82 575.102 21.228 -3857.3 -4.6653 - - 555.2 1064.12579 1-hexatriacontyne C36H70 502.952 329.24 -38271 -95.83 - - 665.02 968.332580 1-hexene C6H12 84.161 33.449 -2622.1 -9.1784 3.0930E-12 3.6780E-06 133.39 504.032581 cis -2-hexene C6H12 84.161 30.881 -2482.2 -8.659 3.5070E-03 3.9648E-14 132 5132582 trans -2-hexene C6H12 84.161 33.451 -2688.6 -9.1025 -8.3643E-11 3.1688E-06 140.17 5132583 cis -3-hexene C6H12 84.161 32.626 -2628.6 -8.8452 2.1251E-11 3.3095E-06 135.33 5092584 trans -3-hexene C6H12 84.161 32.696 -2645.7 -8.8555 -2.9450E-11 3.2926E-06 159.73 5092585 hexyl acetate C8H16O2 144.214 8.8519 -3231.7 2.2858 -1.4351E-02 8.2306E-06 192.25 6182586 hexyl butanoate C10H20O2 172.268 28.059 -3811 -6.426 - - 381.3 657.22587 hexyl formate C7H14O2 130.187 28.573 -3531.9 -6.6306 - - 343.55 612.32588 hexyl mercaptan C6H14S 118.243 3.6922 -2834.8 4.2831 -1.6786E-02 9.5563E-06 192.62 6232589 hexyl propanoate C9H18O2 158.241 28.314 -3745.4 -6.5072 - - 369.88 6402590 1-hexyl-[ 1,2,3,4-tetrahydronaphthalene] C16H24 216.367 20.702 -4022.6 -3.9331 - - 521.49 777.352591 2-hexyl-[1,2,3,4-tetrahydronaphthalene] C16H24 216.367 20.742 -4059.7 -3.941 - - 526.01 784.072592 hexylamine C6H15N 101.192 57.856 -3980.4 -18.579 8.1204E-03 1.0791E-12 251.85 5832593 hexylbenzene C12H18 162.275 6.7694 -3605 3.3416 -1.5306E-02 7.8479E-06 212 6982594 hexylcyclohexane C12H24 168.323 44.228 -4661 -11.795 -2.0286E-03 3.3751E-06 367.15 691.812595 hexylcyclopentane C11H22 154.296 48.3 -4570.8 -13.563 -4.1718E-04 3.0684E-06 351.15 667.672596 1-hexylcyclopentene C11H20 152.28 20.042 -3184.3 -3.8996 - - 373.03 665.482597 hexylene glycol C6H14O2 118.176 12.483 -5521.2 4.5945 -2.8890E-02 1.5535E-05 223.15 6212598 1-hexylnaphthalene C16H20 212.335 52.844 -6102.7 -14.546 4.4942E-11 1.8419E-06 255.15 8132599 2-hexylnaphthalene C16H20 212.335 21.167 -4237.6 -4.0276 - - 538.79 803.492600 2-hexyne C6H10 82.145 51.602 -3317.6 -16.451 7.1637E-03 1.6871E-13 183.65 5492601 1-hexyne C6H10 82.145 55.723 -3254.1 -18.405 9.5814E-03 9.2278E-14 141.25 516.22602 3-hexyne C6H10 82.145 18.326 -2216.6 -3.6371 2.2419E-04 -1.9213E-14 170.05 5442603 hydracrylonitrile C3H5NO 71.079 14.648 -3257.4 -1.9631 1.1058E-10 4.4389E-07 227.15 6902604 hydrazobenzene C12H12N2 184.241 28.726 -4901.8 -6.2689 - - 404.15 7922605 hydrogen cyanide CHN 27.026 -57.572 -351.82 29.64 -4.7820E-02 2.8550E-05 259.91 456.652606 p -hydroquinone C6H6O2 110.112 46.025 -5583.3 -12.677 3.0019E-03 -8.0308E-12 444.65 8222607 p -hydroxybenzaldehyde C7H6O2 122.123 11.208 -4016.3 0.0609 -3.4771E-03 1.2348E-06 390.15 8442608 hydroxycaproic acid C6H12O3 132.159 -16.503 -5773.2 15.88 -3.2654E-02 1.3186E-05 334 7582609 2-hydroxyethyl acrylate C5H8O3 116.117 9.6617 -3980.5 2.3231 -1.3294E-02 7.0087E-06 213 6622610 8-hydroxyquinoline C9H7NO 145.161 -12.777 -3566.6 11.091 -1.8860E-02 7.3318E-06 346 7882611 indane C9H10 118.178 37.358 -3733.7 -10.04 6.3179E-11 2.2062E-06 221.74 684.92612 indene C9H8 116.163 94.367 -5742.7 -31.916 1.3095E-02 -1.4035E-12 271.7 6872613 indole C8H7N 117.151 94.163 -6943.1 -30.613 9.9280E-03 1.7461E-13 273.68 7902614 cis -1-iodo-1-butene C4H7I 182.004 29.17 -3602.9 -6.8526 - - 351.66 686.082615 4-iodo-1-butene C4H7I 182.004 28.38 -3236.4 -6.6902 - - 318.71 619.522616 2-iodo-1-butene C4H7I 182.004 28.3 -3217 -6.6782 - - 318.21 624.362617 3-iodo-1-butene C4H7I 182.004 28.298 -3214.8 -6.6793 - - 318.14 625.422618 trans -1-iodo-1-butene C4H7I 182.004 28.403 -3239.2 -6.6995 - - 319.11 623.092619 trans -1-iodo-1-decene C10H19I 266.165 29.429 -4316.3 -6.7303 - - 418.9 721.892620 cis -1-iodo-1-decene C10H19I 266.165 29.429 -4316.3 -6.7303 - - 418.9 721.892621 trans -1-iodo-1-dodecene C12H23I 294.219 28.169 -4513.1 -6.2629 - - 481.83 747.982622 cis -1-iodo-1-dodecene C12H23I 294.219 28.169 -4513.1 -6.2629 - - 481.83 747.982623 cis -1-iodo-1-eicosene C20H39I 406.434 28.813 -5473.2 -6.283 - - 578.81 832.592624 trans -1-iodo-1-eicosene C20H39I 406.434 28.813 -5473.2 -6.283 - - 578.81 832.592625 cis -1-iodo-1-heptadecene C17H33I 364.353 28.858 -5208.4 -6.3333 - - 547.31 802.732626 trans -1-iodo-1-heptadecene C17H33I 364.353 28.858 -5208.4 -6.3333 - - 547.31 802.73


2627 cis -1-iodo-1-heptene C7H13I 224.085 28.864 -3784.1 -6.6906 - - 371.19 677.012628 trans -1-iodo-1-heptene C7H13I 224.085 28.864 -3784.1 -6.6906 - - 371.19 677.012629 cis -1-iodo-1-hexadecene C16H31I 350.327 28.774 -5085.7 -6.3295 - - 535.06 791.822630 trans -1-iodo-1-hexadecene C16H31I 350.327 28.774 -5085.7 -6.3295 - - 535.06 791.822631 trans -1-iodo-1-hexene C6H11I 210.058 28.691 -3601.5 -6.6862 - - 354.12 659.872632 cis -1-iodo-1-hexene C6H11I 210.058 28.691 -3601.5 -6.6862 - - 354.12 659.872633 trans -1-iodo-1-nonadecene C19H37I 392.407 28.879 -5399.8 -6.3107 - - 568.78 822.452634 cis -1-iodo-1-nonadecene C19H37I 392.407 28.879 -5399.8 -6.3107 - - 568.78 822.452635 cis -1-iodo-1-nonene C9H17I 252.138 29.243 -4146.6 -6.715 - - 403.99 708.622636 trans -1-iodo-1-nonene C9H17I 252.138 29.243 -4146.6 -6.715 - - 403.99 708.622637 trans -1-iodo-1-octadecene C18H35I 378.38 28.895 -5313.8 -6.3275 - - 558.56 812.932638 cis -1-iodo-1-octadecene C18H35I 378.38 28.895 -5313.8 -6.3275 - - 558.56 812.932639 cis -1-iodo-1-octene C8H15I 238.112 29.044 -3963 -6.6995 - - 387.55 692.752640 trans -1-iodo-1-octene C8H15I 238.112 29.044 -3963 -6.6995 - - 387.55 692.752641 cis -1-iodo-1-pentadecene C15H29I 336.3 28.66 -4956.4 -6.3196 - - 522.71 781.442642 trans -1-iodo-1-pentadecene C15H29I 336.3 28.66 -4956.4 -6.3196 - - 522.71 781.442643 trans -1-iodo-1-pentene C5H9I 196.031 28.528 -3415.3 -6.687 - - 336.36 641.172644 cis -1-iodo-1-pentene C5H9I 196.031 28.528 -3415.3 -6.687 - - 336.36 641.172645 5-iodo-1-pentene C5H9I 196.031 28.547 -3428.6 -6.687 - - 337.3 640.232646 2-iodo-1-pentene C5H9I 196.031 28.072 -3231.7 -6.5936 - - 320.99 614.942647 3-iodo-1-pentene C5H9I 196.031 28.059 -3226.2 -6.5923 - - 320.66 615.432648 4-iodo-1-pentene C5H9I 196.031 28.059 -3226.2 -6.5923 - - 320.66 615.432649 cis -1-iodo-1-propene C3H5I 167.977 28.002 -2943.8 -6.6583 - - 290.88 582.792650 3-iodo-1-propene C3H5I 167.977 -16.93 -1765.1 12.181 -2.2472E-02 1.1296E-05 293.15 595.812651 2-iodo-1-propene C3H5I 167.977 28.099 -2999.8 -6.6794 - - 296.81 597.582652 trans -1-iodo-1-propene C3H5I 167.977 28.002 -2943.8 -6.6583 - - 290.88 582.792653 trans -1-iodo-1-tetradecene C14H27I 322.273 28.525 -4822.4 -6.3054 - - 510.28 771.572654 cis -1-iodo-1-tetradecene C14H27I 322.273 28.525 -4822.4 -6.3054 - - 510.28 771.572655 cis -1-iodo-1-tridecene C13H25I 308.246 28.351 -4668.3 -6.2847 - - 496.07 759.562656 trans -1-iodo-1-tridecene C13H25I 308.246 28.351 -4668.3 -6.2847 - - 496.07 759.562657 cis -1-iodo-1-undecene C11H21I 280.192 27.974 -4349.8 -6.2396 - - 466.73 735.452658 trans -1-iodo-1-undecene C11H21I 280.192 27.974 -4349.8 -6.2396 - - 466.73 735.452659 1-iodo-2,2-dimethylbutane C6H13I 212.074 31.314 -3990.8 -7.2694 - - 352.52 594.32660 1-iodo-2,2-dimethylpropane C5H11I 198.047 30.623 -3695.3 -7.1525 - - 332.7 580.922661 1-iodo-2,3-dimethylbutane C6H13I 212.074 31.093 -4002.2 -7.2219 - - 358.34 614.192662 2-iodo-2,3-dimethylbutane C6H13I 212.074 30.861 -3886.3 -7.1747 - - 348.83 597.982663 3-iodo-2-ethyl-1-propene C5H9I 196.031 28.072 -3231.7 -6.5936 - - 320.99 614.942664 1-iodo-2-ethylbutane C6H13I 212.074 30.938 -3976.8 -7.1904 - - 358.49 619.722665 trans -1-iodo-2-methyl-1-butene C5H9I 196.031 28.221 -3294.2 -6.6281 - - 326.86 628.82666 3-iodo-2-methyl-1-butene C5H9I 196.031 28.104 -3266 -6.6049 - - 325.6 630.522667 cis -1-iodo-2-methyl-1-butene C5H9I 196.031 28.221 -3294.2 -6.6281 - - 326.86 628.82668 4-iodo-2-methyl-1-butene C5H9I 196.031 28.2 -3289.5 -6.6197 - - 326.2 624.842669 3-iodo-2-methyl-1-propene C4H7I 182.004 27.895 -3044 -6.5945 - - 302.66 594.112670 1-iodo-2-methyl-1-propene C4H7I 182.004 28.068 -3108.1 -6.6352 - - 308.55 608.342671 1-iodo-2-methylbutane C5H11I 198.047 31.257 -3888.8 -7.283 - - 343.92 589.912672 2-iodo-2-methylbutane C5H11I 198.047 30.513 -3645.1 -7.1295 - - 328.59 573.792673 1-iodo-2-methyl-cis-2-butene C5H9I 196.031 28.221 -3294.2 -6.6281 - - 326.86 628.82674 2-iodo-2-methylpentane C6H13I 212.074 30.861 -3886.3 -7.1747 - - 348.83 597.982675 1-iodo-2-methylpentane C6H13I 212.074 31.552 -4111 -7.3179 - - 362.24 610.592676 3-iodo-2-methylpentane C6H13I 212.074 31.123 -3950.6 -7.23 - - 351.51 597.442677 2-iodo-2-methylpropane C4H9I 184.02 -98.367 283.53 46.127 -5.8084E-02 2.5345E-05 315.15 587.92678 1-iodo-2-methylpropane C4H9I 184.02 30.887 -3633.9 -7.2342 - - 322.7 563.952679 1-iodo-2-methyl-trans-2-butene C5H9I 196.031 28.221 -3294.2 -6.6281 - - 326.86 628.82680 1-iodo-3,3-dimethylbutane C6H13I 212.074 31.269 -4023.6 -7.2598 - - 357.45 607.492681 2-iodo-3,3-dimethylbutane C6H13I 212.074 30.78 -3897.3 -7.1585 - - 351.93 608.432682 cis -1-iodo-3-methyl-1-butene C5H9I 196.031 28.209 -3288.8 -6.6269 - - 326.53 629.332683 4-iodo-3-methyl-1-butene C5H9I 196.031 28.059 -3226.2 -6.5923 - - 320.66 615.432684 3-iodo-3-methyl-1-butene C5H9I 196.031 27.792 -3152.7 -6.5466 - - 317.16 622.452685 trans -1-iodo-3-methyl-1-butene C5H9I 196.031 28.209 -3288.8 -6.6269 - - 326.53 629.332686 2-iodo-3-methyl-1-butene C5H9I 196.031 27.968 -3204.8 -6.5772 - - 320.04 619.842687 1-iodo-3-methyl-2-butene C5H9I 196.031 28.221 -3294.2 -6.6281 - - 326.86 628.82688 2-iodo-3-methyl-2-butene C5H9I 196.031 28.131 -3272.5 -6.6133 - - 326.24 633.352689 1-iodo-3-methylbutane C5H11I 198.047 31.304 -3911.2 -7.2926 - - 345.74 593.012690 2-iodo-3-methylbutane C5H11I 198.047 30.957 -3793.8 -7.2218 - - 338.35 585.432691 1-iodo-3-methylpentane C6H13I 212.074 31.671 -4172.4 -7.3416 - - 367.19 618.92692 3-iodo-3-methylpentane C6H13I 212.074 30.861 -3886.3 -7.1747 - - 348.83 597.982693 2-iodo-3-methylpentane C6H13I 212.074 31.123 -3950.6 -7.23 - - 351.51 597.442694 2-iodo-4-methylpentane C6H13I 212.074 31.148 -3962.8 -7.2351 - - 352.51 599.132695 1-iodo-4-methylpentane C6H13I 212.074 31.653 -4163.2 -7.3381 - - 366.45 617.652696 iodobenzene C6H5I 204.01 32.734 -3582.4 -8.4197 2.0073E-10 1.5910E-06 241.83 721.152697 1-iodobutane C4H9I 184.02 -4.9247 -1356.7 4.2848 - - 292.33 574.362698 2-iodobutane C4H9I 184.02 30.878 -3629.8 -7.2322 - - 322.37 563.372699 2-iodo-cis-2-butene C4H7I 182.004 28.068 -3108.1 -6.6352 - - 308.55 608.34


2700 1-iodo-cis-2-butene C4H7I 182.004 28.493 -3279.6 -6.7179 - - 322.73 630.092701 3-iodo-cis-2-pentene C5H9I 196.031 28.221 -3294.2 -6.6281 - - 326.86 628.82702 4-iodo-cis-2-pentene C5H9I 196.031 28.209 -3288.8 -6.6269 - - 326.53 629.332703 1-iodo-cis-2-pentene C5H9I 196.031 28.316 -3316.6 -6.6443 - - 327.49 624.392704 2-iodo-cis-2-pentene C5H9I 196.031 28.221 -3294.2 -6.6281 - - 326.86 628.82705 5-iodo-cis-2-pentene C5H9I 196.031 28.316 -3316.6 -6.6443 - - 327.49 624.392706 1-iododecane C10H21I 268.181 -3.9799 -2100.4 3.9464 - - 397.83 700.352707 1-iododocosane C22H45I 436.504 24.318 -5385.5 -4.8337 - - 607.71 858.412708 1-iodododecane C12H25I 296.235 -2.3416 -2424.7 3.4337 - - 426.29 730.572709 1-iododotriacontane C32H65I 576.773 17.061 -3936.7 -3.1725 - - 682.45 1011.62710 1-iodoeicosane C20H41I 408.45 17.907 -4748 -2.8403 - - 515.95 833.962711 iodoform CHI3 393.732 257.51 -10203 -98.604 7.4485E-02 -2.1057E-05 410.15 794.552712 1-iodoheneicosane C21H43I 422.477 24.717 -5432.5 -4.9219 - - 600.95 846.442713 1-iodohentriacontane C31H63I 562.746 17.793 -4119.4 -3.3337 - - 681.3 993.862714 1-iodoheptacosane C27H55I 506.638 21.516 -4836.7 -4.2237 - - 628.4 920.452715 1-iodoheptadecane C17H35I 366.369 6.9338 -3604.8 0.5494 - - 486.48 796.862716 1-iodoheptane C7H15I 226.101 -5.294 -1681.5 4.3677 - - 349.31 646.562717 1-iodoheptatriacontane C37H75I 646.907 13.581 -3050.7 -2.3999 - - 680.89 1121.42718 1-iodohexacosane C26H53I 492.611 22.068 -5000.4 -4.3324 - - 629.71 912.992719 1-iodohexadecane C16H33I 352.342 4.6055 -3333.6 1.2736 - - 475.22 783.252720 1-iodohexane C6H13I 212.074 -5.4228 -1559.8 4.416 - - 331.38 625.212721 3-iodohexane C6H13I 212.074 31.552 -4111 -7.3179 - - 362.24 610.592722 2-iodohexane C6H13I 212.074 31.572 -4121.3 -7.3219 - - 363.07 611.982723 1-iodohexatriacontane C36H73I 632.88 14.237 -3219.9 -2.5463 - - 682.22 1096.22724 1-iodononacosane C29H59I 534.692 19.959 -4544.3 -3.8648 - - 638.39 959.362725 1-iodononadecane C19H39I 394.423 13.878 -4332.9 -1.5972 - - 506.29 820.942726 1-iodononane C9H19I 254.154 -4.6026 -1949.2 4.1427 - - 382.47 683.842727 1-iodononatriacontane C39H79I 674.961 12.368 -2726.3 -2.1306 - - 675.12 1174.52728 1-iodooctacosane C28H57I 520.665 20.678 -4709 -4.0233 - - 636.58 943.742729 1-iodooctadecane C18H37I 380.396 10.272 -3957.3 -0.483 - - 496.5 808.592730 1-iodooctane C8H17I 240.127 -4.984 -1814 4.2653 - - 366.34 665.982731 1-iodooctatriacontane C38H77I 660.934 12.961 -2885.2 -2.2625 - - 678.25 11472732 1-iodopentacosane C25H51I 478.584 22.701 -5126.2 -4.4723 - - 625.53 8992733 1-iodopentadecane C15H31I 338.316 1.2933 -2974.8 2.2964 - - 463.66 771.452734 3-iodopentane C5H11I 198.047 31.236 -3878.5 -7.2786 - - 343.1 588.52735 2-iodopentane C5H11I 198.047 31.193 -3858.1 -7.2697 - - 341.45 585.692736 1-iodopentane C5H11I 198.047 -5.3153 -1451.4 4.3933 - - 312.46 601.412737 1-iodopentatriacontane C35H71I 618.853 14.904 -3396.7 -2.6935 - - 683.86 1074.22738 1-iodopropane C3H7I 169.993 1.2733 -2021.4 4.1138 -1.2477E-02 7.6780E-06 171.85 5932739 2-iodopropane C3H7I 169.993 33.202 -2756.9 -9.0585 -1.2099E-10 3.5044E-06 183.15 5782740 1-iodotetracontane C40H81I 688.988 11.801 -2574.4 -2.0044 - - 671.49 1204.32741 1-iodotetracosane C24H49I 464.558 23.28 -5235.8 -4.5995 - - 620.87 885.882742 1-iodotetradecane C14H29I 324.289 -0.0923 -2784.9 2.7299 - - 452.32 758.942743 1-iodotetratriacontane C34H67I 602.81 15.808 -3636.6 -2.8928 - - 685.91 1052.32744 1-iodo-trans-2-butene C4H7I 182.004 28.493 -3279.6 -6.7179 - - 322.73 630.092745 2-iodo-trans-2-butene C4H7I 182.004 28.068 -3108.1 -6.6352 - - 308.55 608.342746 5-iodo-trans-2-pentene C5H9I 196.031 28.316 -3316.6 -6.6443 - - 327.49 624.392747 3-iodo-trans-2-pentene C5H9I 196.031 28.221 -3294.2 -6.6281 - - 326.86 628.82748 4-iodo-trans-2-pentene C5H9I 196.031 28.209 -3288.8 -6.6269 - - 326.53 629.332749 2-iodo-trans-2-pentene C5H9I 196.031 28.221 -3294.2 -6.6281 - - 326.86 628.82750 1-iodo-trans-2-pentene C5H9I 196.031 28.316 -3316.6 -6.6443 - - 327.49 624.392751 1-iodotriacontane C30H61I 548.719 19.223 -4372.8 -3.7017 - - 639.66 976.042752 1-iodotricosane C23H47I 450.531 23.82 -5322.9 -4.7203 - - 614.93 872.372753 1-iodotridecane C13H27I 310.262 -0.6961 -2651.2 2.9227 - - 439.73 744.412754 1-iodotritriacontane C33H67I 590.799 16.319 -3756.8 -3.0071 - - 683.98 1031.92755 1-iodoundecane C11H23I 282.208 -3.3209 -2251.5 3.7394 - - 412.44 715.992756 isobutane C4H10 58.123 31.254 -1953.2 -8.806 8.9246E-11 5.7501E-06 113.54 408.142757 isobutanol C4H10O 74.123 109.28 -6306 -36.947 1.4462E-02 -3.9480E-13 165.15 547.732758 isobutene C4H8 56.108 39.229 -2109.4 -12.567 7.7304E-03 -1.3659E-13 132.81 417.92759 isobutyl acetate C6H12O2 116.16 35.122 -3242.6 -9.3893 1.7877E-11 2.6707E-06 174.3 5612760 isobutyl acrylate C7H12O2 128.171 2.7565 -2767.9 4.7435 -1.7391E-02 9.9204E-06 212 5802761 isobutyl butanoate C8H16O2 144.214 18.598 -2794.5 -3.5007 - - 323.62 6112762 isobutyl formate C5H10O2 102.133 16.592 -2329 -2.9026 2.7455E-11 1.6584E-07 177.35 551.352763 isobutyl isobutyrate C8H16O2 144.214 19.49 -3140.2 -2.8082 -5.5690E-03 3.2425E-06 192.45 6022764 isobutyl isocyanide C5H9N 83.133 28.081 -3147.2 -6.5752 - - 307.04 563.172765 isobutyl mercaptan C4H10S 90.189 35.278 -2910.5 -9.6829 3.9960E-11 3.2308E-06 128.31 5592766 isobutyl propanoate C7H14O2 130.187 30.939 -3494 -7.476 - - 308.36 5922767 isobutylamine C4H11N 73.138 -6.8794 -2038.1 8.8812 -2.5376E-02 1.6317E-05 188.55 513.732768 isobutylbenzene C10H14 134.221 -7.0438 -2689.2 8.7843 -2.1426E-02 1.1248E-05 221.7 650.152769 isobutylcyclopentane C9H18 126.242 19.273 -2737.3 -3.7693 - - 307.75 617.212770 2-isobutylnaphthalene C14H16 184.281 -4.6213 -1736.5 3.7827 - - 408.15 818.492771 1-isobutylnaphthalene C14H16 184.281 17.419 -3544.6 -2.9624 - - 408.15 772.682772 3-isobutylphenol C10H14O 150.221 27.141 -4145.7 -5.958 - - 423.36 733


2773 4-isobutylphenol C10H14O 150.221 27.135 -4146.3 -5.9557 - - 423.48 733.212774 2-isobutylphenol C10H14O 150.221 27.141 -4145.7 -5.958 - - 423.36 7332775 isobutyraldehyde C4H8O 72.107 89.624 -4231.7 -31.724 1.7799E-02 2.8054E-12 208.15 507.22776 isobutyric acid C4H8O2 88.106 11.304 -3162.5 0.7263 -8.9331E-03 4.8215E-06 227.15 609.152777 isobutyronitrile C4H7N 69.107 2.9839 -2355.2 4.066 -1.4788E-02 8.7671E-06 201.7 5652778 isodecanol C10H22O 158.284 13.583 -4837.1 2.5431 -2.1303E-02 1.1413E-05 213.15 6442779 isopentane C5H12 72.15 29.296 -2176.2 -7.883 -4.6512E-11 3.8997E-06 113.25 460.432780 isopentyl acetate C7H14O2 130.187 23.487 -3050.4 -5.0644 - - 194.65 5992781 isopentyl formate C6H12O2 116.16 18.699 -2625.6 -3.543 - - 293.1 5782782 isopentyl isovalerate C10H20O2 172.268 22.254 -2975 -5.2266 2.0253E-03 -1.8744E-14 215 6372783 isopentyl propanoate C8H16O2 144.214 28.328 -3532.9 -6.5556 - - 346.23 6112784 isophorone C9H14O 138.21 33.935 -3523.3 -9.5117 3.5518E-03 -7.9256E-14 265.05 7152785 isophthalic acid C8H6O4 166.133 101.89 -12470 -29.146 1.2145E-08 2.4529E-06 619.15 10072786 isophthaloyl chloride C8H4Cl2O2 203.024 48.718 -5682.7 -13.141 -5.4832E-10 1.6803E-06 317 7682787 isoprene C5H8 68.119 -1.975 -1701.3 6.1902 -2.0627E-02 1.4120E-05 255.15 483.32788 isopropyl acetate C5H10O2 102.133 22.206 -2498.9 -4.8975 -2.7852E-10 8.3385E-07 199.75 5382789 isopropyl alcohol C3H8O 60.096 38.236 -3551.3 -10.031 -3.4740E-10 1.7367E-06 185.28 508.312790 isopropyl butanoate C7H14O2 130.187 28.054 -3309.7 -6.516 - - 323.85 5742791 isopropyl formate C4H8O2 88.106 24.94 -2612.7 -5.6861 - - 254.65 518.52792 isopropyl isocyanide C4H7N 69.107 27.783 -2946.2 -6.5421 - - 288.53 541.042793 isopropyl mercaptan C3H8S 76.163 35.048 -2620.8 -9.77 2.6817E-11 4.0579E-06 142.61 5172794 isopropyl nitrate C3H7NO3 105.094 373.32 -10882 -153.19 1.6946E-01 -7.6001E-05 273.15 345.152795 isopropyl phenyl sulfide C9H12S 152.26 18.976 -3173.7 -3.5416 - - 411.17 708.212796 isopropyl propanoate C6H12O2 116.16 27.826 -3131.6 -6.4925 - - 306.95 5532797 2-isopropyl-1,3-propanediol C6H14O2 118.176 9.5685 -3311.5 -0.0089 - - 410.44 652.712798 2-isopropyl-1,4-butanediol C7H16O2 132.203 9.5948 -3400.1 -0.0087 - - 420.04 660.112799 3-isopropyl-1-heptanol C10H22O 158.284 8.577 -2771.4 -0.0078 - - 391.47 642.752800 2-isopropyl-1-pentanol C8H18O 130.23 8.4782 -2641.3 -0.0082 - - 354.19 639.932801 2-isopropyl-1-pentene C8H16 112.215 17.603 -2405.5 -3.283 - - 280.88 563.692802 3-isopropyl-2-methylhexane C10H22 142.285 165.09 -6976.8 -62.423 4.8743E-02 -1.4382E-05 318.15 623.42803 4-isopropyl-4-heptanol C10H22O 158.284 8.4326 -2561.4 -0.008 - - 369.35 615.362804 isopropylamine C3H9N 59.111 54.72 -3055.7 -17.947 9.0585E-03 8.8279E-13 177.95 471.852805 isopropylcyclohexane C9H18 126.242 38.64 -3553.7 -10.621 8.7017E-11 2.7087E-06 183.76 6272806 isopropylcyclopentane C8H16 112.215 16.779 -2420.5 -3.0136 - - 289.53 596.42807 isopropylcyclopropane C6H12 84.161 16.099 -1987.9 -2.865 - - 280.56 506.652808 4-isopropylheptane C10H22 142.285 80.047 -4837.7 -27.213 1.4110E-02 -1.8540E-06 316.15 607.62809 1-isopropylnaphthalene C13H14 170.254 22.027 -3845.6 -4.4039 - - 402.45 769.662810 2-isopropylnaphthalene C13H14 170.254 20.695 -3734.1 -3.9937 - - 401.68 770.242811 5-isopropylnonane C12H26 170.338 26.117 -3631 -5.8094 - - 351.65 638.022812 4-isopropylnonane C12H26 170.338 26.117 -3631 -5.8094 - - 351.65 638.022813 4-isopropyloctane C11H24 156.312 25.09 -3395.9 -5.5312 - - 335.61 620.122814 2-isopropylphenol C9H12O 136.194 27.73 -4008.9 -6.1858 - - 404.83 714.752815 4-isopropylphenol C9H12O 136.194 27.039 -4067.1 -5.9469 - - 416.67 736.32816 3-isopropylphenol C9H12O 136.194 27.094 -4062.3 -5.9657 - - 415.7 734.542817 isopropyl-tert-butyl-ether C7H16O 116.203 480.25 -13423 -196.83 2.0283E-01 -7.8469E-05 314.15 558.212818 3-isopropylthiophene C7H10S 126.222 17.897 -2739.3 -3.2837 - - 366.3 652.612819 2-isopropylthiophene C7H10S 126.222 18.097 -2750.1 -3.3324 - - 363.58 640.962820 isoquinoline C9H7N 129.162 45.574 -4471.5 -13.308 4.0186E-03 -6.4589E-14 299.45 803.152821 itaconic acid C5H6O4 130.1 -58.586 -3872.6 30.953 -3.7898E-02 1.2924E-05 438.75 8212822 ketene C2H2O 42.037 15.455 -1311 -2.87 -2.0015E-10 6.8688E-07 122 3702823 lactic acid C3H6O3 90.079 -27.084 -3966.1 20.233 -4.2176E-02 2.0310E-05 291.15 6162824 lactonitrile C3H5NO 71.079 7.8257 -4287.7 4.3978 -2.0821E-02 1.0779E-05 233 6432825 levulinic acid C5H8O3 116.117 45.536 -5976.3 -11.469 - - 308.15 7232826 l-glutamic acid C5H9NO4 147.131 -84.729 -4462.1 41.913 -4.5554E-02 1.4115E-05 497.15 8862827 linoleic acid C18H32O2 280.451 45.721 -7180.6 -11.225 - - 268.15 7752828 lysine C6H14N2O2 146.19 146.31 -11586 -47.671 1.3593E-02 -8.6096E-11 483 8212829 m,a-dimethylstyrene C10H12 132.205 19.208 -2995.9 -3.6783 - - 359.68 673.772830 maleic acid C4H4O4 116.073 -52.266 -4112 29.193 -4.0009E-02 1.4680E-05 403.45 7732831 maleic anhydride C4H2O3 98.058 -42.978 -1692.8 22.43 -2.7916E-02 1.1707E-05 326 7212832 malic acid C4H6O5 134.089 -63.176 -5909 36.133 -5.2316E-02 1.9119E-05 403.15 7812833 malononitrile C3H2N2 66.063 29.92 -3682.3 -7.4177 7.4993E-10 1.7299E-06 304.99 7152834 3-mercaptopropionic acid C3H6O2S 106.145 20.669 -3728.7 -3.8113 -1.3575E-04 5.9461E-08 290.65 7292835 mesityl oxide C6H10O 98.145 34.014 -3284 -8.9451 -1.0706E-10 1.9953E-06 220.15 6002836 mesitylene C9H12 120.194 37.636 -3675.3 -10.156 -1.0068E-10 2.4232E-06 228.46 637.362837 meso-2,3-butanediol C4H10O2 90.122 9.5059 -2983.1 -0.0095 - - 372.69 609.072838 meso-2,3-dibromobutane C4H8Br2 215.916 30.438 -3755.6 -7.1498 - - 348.14 651.352839 meso-2,3-dichlorobutane C4H8Cl2 127.013 27.875 -3117.8 -6.5568 - - 309.76 592.852840 meso-2,3-dimethyl-1,4-butanediol C6H14O2 118.176 9.5685 -3311.5 -0.0089 - - 410.44 652.712841 meso-2,4-dimethyl-1,5-pentanediol C7H16O2 132.203 9.5948 -3400.1 -0.0087 - - 420.04 660.112842 meso-2,4-pentanediol C5H12O2 104.149 9.5383 -3145 -0.0092 - - 391.3 630.452843 methacrolein C4H6O 70.091 1.0846 -1918.4 4.4532 -1.4392E-02 9.0180E-06 192.15 5302844 2-methacrylamide C4H7NO 85.106 -32.194 -2370.5 18.47 -2.4536E-02 9.4360E-06 383.65 7412845 methacrylic acid C4H6O2 86.09 17.59 -3294 -2.593 6.4226E-12 -1.5429E-06 288.15 643


2846 methacrylonitrile C4H5N 67.091 29.256 -2566.9 -7.7127 1.0699E-09 3.2622E-06 237.35 5542847 methane CH4 16.043 14.667 -570.97 -3.3373 2.1999E-09 1.3096E-05 90.67 190.582848 methanesulfonic acid CH4O3S 96.107 -58.617 -3358 32.32 -5.3174E-02 2.6886E-05 292.81 5612849 methoxyacetic acid C3H6O3 90.079 89.902 -7062.5 -27.494 -2.3273E-09 6.2004E-06 281 6912850 2-methoxyethanol C3H8O2 76.095 153.38 -7118.1 -55.45 2.9037E-02 -4.8680E-13 188.05 5642851 2-(2-methoxyethoxy)ethanol C5H12O3 120.148 186.2 -9437.2 -66.416 3.0358E-02 9.1914E-13 250 6302852 p -methoxyphenol C7H8O2 124.139 -11.86 -3515.1 10.904 -1.9681E-02 7.9826E-06 329 7582853 3-methoxypropionitrile C4H7NO 85.106 35.854 -3520.4 -10.01 3.4139E-03 -7.9103E-14 210.12 6382854 methyl 1,1-dimethylpropyl ether C6H14O 102.177 20.63 -2432.6 -4.2969 - - 282.09 536.832855 methyl 1,2-dimethylpropyl ether C6H14O 102.177 21.069 -2456.5 -4.4248 - - 280.4 527.592856 methyl 1-ethylpropyl ether C6H14O 102.177 21.139 -2510.8 -4.4205 - - 284.97 530.712857 methyl 1-methylbutyl ether C6H14O 102.177 21.015 -2523 -4.3749 - - 287.27 535.122858 methyl 2,2-dimethylpropyl ether C6H14O 102.177 20.767 -2419.7 -4.3471 - - 279.58 531.92859 methyl 2-methylbutyl ether C6H14O 102.177 21.056 -2518.9 -4.39 - - 286.5 533.652860 methyl 3-methylbutyl ether C6H14O 102.177 21.056 -2518.9 -4.39 - - 286.5 533.652861 methyl acetate C3H6O2 74.079 33.724 -2720.4 -9.1182 -9.4316E-11 3.3102E-06 175.15 506.82862 methyl acetoacetate C5H8O3 116.117 12.941 -3491.3 0.7272 -1.2394E-02 6.9235E-06 193.15 6422863 methyl acrylate C4H6O2 86.09 47.042 -3121.8 -14.86 7.1646E-03 3.4547E-14 196.32 5362864 methyl alcohol CH4O 32.042 45.617 -3244.7 -13.988 6.6365E-03 -1.0507E-13 175.47 512.582865 methyl benzoate C8H8O2 136.15 -13.634 -2913.3 11.773 -2.3979E-02 1.1324E-05 260.75 6932866 methyl bromide CH3Br 94.939 29.399 -2040.6 -7.9966 -4.1899E-10 5.0174E-06 179.47 4672867 methyl butanoate C5H10O2 102.133 44.566 -3523.4 -12.77 -1.4010E-10 4.0354E-06 187.35 554.52868 methyl butyl ether C5H12O 88.15 22.632 -2532.4 -4.8807 - - 273.42 5022869 methyl butyl sulfide C5H12S 104.216 66.788 -4085.9 -22.32 1.1587E-02 -1.3035E-06 347.37 5912870 methyl chloride CH3Cl 50.487 25.726 -1750.3 -6.7151 -1.2956E-09 4.4341E-06 175.43 416.252871 methyl chloroacetate C3H5ClO2 108.524 -12.338 -2569.8 11.516 -2.6540E-02 1.4106E-05 241.03 6002872 methyl chloroformate C2H3ClO2 94.497 2.4278 -2316.8 4.7351 -1.7920E-02 1.1303E-05 192 5252873 methyl chlorosilane CH5ClSi 80.588 39.56 -2345.9 -11.829 3.0032E-10 7.8573E-06 139.05 4422874 methyl cyanoacetate C4H5NO2 99.09 1.1272 -3560.4 5.7936 -1.7133E-02 8.1441E-06 260.08 6872875 methyl decyl sulfide C11H24S 188.378 8.1881 -2999.6 0 - - 415.66 717.912876 methyl dichlorosilane CH4Cl2Si 115.033 32.527 -2353.9 -9.0702 7.2608E-10 4.9896E-06 182.55 4832877 methyl diethanolamine C5H13NO2 119.164 8.3233 -6287.5 6.7885 -3.0317E-02 1.4678E-05 252.15 6782878 methyl dodecanoate C13H26O2 214.348 68.5 -6474 -19.996 4.9208E-10 3.4462E-06 278.15 7122879 methyl dodecyl sulfide C13H28S 216.431 7.7871 -3100.4 0 - - 434.16 748.422880 methyl ethyl ether C3H8O 60.096 149.55 -5602.4 -55.552 3.3138E-02 2.3724E-12 160 437.82881 methyl ethyl ketone C4H8O 72.107 47.706 -3096.5 -15.184 7.4846E-03 -1.7084E-13 186.48 535.52882 methyl ethyl sulfide C3H8S 76.163 26.992 -2586 -6.1825 -4.3595E-03 5.4459E-06 247.15 532.82883 methyl fluoride CH3F 34.033 55.28 -1887.9 -20.268 1.8980E-02 -3.1692E-12 131.35 317.72884 methyl formate C2H4O2 60.053 28.958 -2358.2 -7.4848 7.4384E-10 2.7013E-06 174.15 487.22885 methyl heptadecyl sulfide C18H38S 286.566 7.74 -3750.6 0 - - 472.16 810.532886 methyl heptyl sulfide C8H18S 146.297 7.7042 -2258.1 0 - - 383.16 660.722887 methyl hexadecyl sulfide C17H36S 272.539 7.7405 -3615.4 0 - - 465.16 798.632888 methyl hexyl sulfide C7H16S 132.27 7.6446 -2115.9 0 - - 371.16 638.372889 methyl iodide CH3I 141.939 -20.372 -1253.6 13.645 -2.6955E-02 1.6389E-05 206.7 5282890 methyl isobutyl ether C5H12O 88.15 6.2559 -2061.5 2.5628 -1.4245E-02 9.9920E-06 160 4972891 methyl isocyanate C2H3NO 57.052 -20.16 -1187.8 13.274 -2.4414E-02 1.3907E-05 256.15 5052892 methyl isocyanide C2H3N 41.053 27.767 -2736.3 -6.603 - - 266.3 517.862893 methyl isopropenyl ketone C5H8O 84.118 -0.1399 -2130.8 5.0651 -1.4555E-02 8.3111E-06 219.55 5662894 methyl isopropyl ether C4H10O 74.123 10.164 -1918.9 0.6892 -1.1682E-02 9.3524E-06 127.93 464.52895 methyl isopropyl ketone C5H10O 86.134 131.96 -5946.8 -47.557 2.4756E-02 -2.0397E-13 181.15 5532896 methyl isopropyl sulfide C4H10S 90.189 60.914 -3468.7 -20.565 1.2370E-02 -1.9629E-06 306.15 5512897 methyl mercaptan CH4S 48.109 -1.7459 -1709 6.6886 -2.5397E-02 1.8914E-05 150.18 469.952898 methyl methacrylate C5H8O2 100.117 106.9 -5274.1 -37.654 1.8620E-02 -3.6507E-13 224.95 5642899 methyl nonadecyl sulfide C20H42S 314.619 7.7072 -3982.9 0 - - 484.66 832.332900 methyl nonyl sulfide C10H22S 174.351 8.4891 -2947.9 0 - - 405.66 701.032901 methyl octadecyl sulfide C19H40S 300.593 7.7216 -3869.4 0 - - 478.66 821.752902 methyl octyl sulfide C9H20S 160.324 8.1071 -2608.9 0 - - 394.66 681.562903 methyl oleate C19H36O2 296.494 79.301 -8318 -22.989 1.4073E-09 3.1603E-06 293.05 7642904 methyl pentadecyl sulfide C16H34S 258.512 7.751 -3485.9 0 - - 458.16 787.272905 methyl pentyl ether C6H14O 102.177 20.97 -2591 -4.3282 - - 294.17 542.622906 methyl pentyl sulfide C6H14S 118.243 -77.913 -859.1 38.748 -5.4706E-02 2.4907E-05 349.66 587.982907 methyl phenyl sulfide C7H8S 124.207 18.487 -3037 -3.4067 - - 398.06 710.762908 methyl propanoate C4H8O2 88.106 35.485 -2978.8 -9.634 -1.5818E-11 3.0270E-06 185.65 530.62909 methyl propyl ether C4H10O 74.123 448.62 -11762 -186.29 2.0930E-01 -8.9491E-05 273.15 476.22910 methyl propyl ketone C5H10O 86.134 18.306 -2347.7 -3.6667 7.1502E-04 1.0912E-13 196.29 561.082911 methyl propyl sulfide C4H10S 90.189 53.463 -3439 -17.201 7.8569E-03 -1.1672E-08 280.88 5632912 methyl salicylate C8H8O3 152.15 202.68 -12160 -66.67 -1.8009E-09 1.8060E-05 265.15 7012913 methyl sec-butyl ether C5H12O 88.15 9.1153 -2111.2 1.2696 -1.2214E-02 8.8206E-06 150 4982914 methyl silane CH6Si 46.144 -1.8743 -974.1 5.4592 -2.0420E-02 2.0048E-05 116.34 352.52915 3-methyl sulfolane C5H10O2S 134.199 6.6099 -3868.9 2.7869 -1.0238E-02 4.3052E-06 273.65 8172916 methyl tert-butyl ether C5H12O 88.15 4.7409 -1949.3 3.077 -1.4463E-02 1.0039E-05 164.55 497.12917 methyl tert-pentyl ether C6H14O 102.177 9.0032 -2249.5 1.2518 -1.1267E-02 7.5982E-06 160 5342918 methyl tetradecyl sulfide C15H32S 244.485 7.7627 -3341.1 0 - - 450.66 775.15


2919 methyl trichlorosilane CH3Cl3Si 149.477 20.113 -2073 -4.4776 3.1120E-10 1.7615E-06 195.35 5172920 methyl tridecyl sulfide C14H30S 230.458 7.7864 -3230.1 0 - - 442.66 762.232921 methyl undecyl sulfide C12H26S 202.404 7.8949 -3014.7 0 - - 425.16 733.682922 methyl vinyl ether C3H6O 58.08 20.36 -1928.3 -4.3186 - - 151.15 4372923 2-methyl-(1-thiaethyl)-benzene C8H10S 138.233 18.93 -3186 -3.5214 - - 412.77 718.952924 3-methyl-(1-thiaethyl)-benzene C8H10S 138.233 18.93 -3186 -3.5214 - - 412.77 718.952925 4-methyl-(1-thiaethyl)-benzene C8H10S 138.233 19.001 -3237.9 -3.5365 - - 419 729.782926 3-methyl-(1-thiapropyl)-benzene C9H12S 152.26 19.326 -3292.2 -3.6239 - - 421.27 717.742927 4-methyl-(1-thiapropyl)-benzene C9H12S 152.26 19.336 -3299.4 -3.6259 - - 422.13 719.22928 1-methyl-[1,2,3,4-tetrahydronaphthalene] C11H14 146.232 18.456 -3186.9 -3.3862 - - 443 722.132929 2-methyl-[1,2,3,4-tetrahydronaphthalene] C11H14 146.232 18.451 -3182.8 -3.385 - - 442.47 721.272930 methyl-1,1-dimethylpropylamine C6H15N 101.192 27.729 -3100 -6.4892 - - 306.38 564.842931 2-methyl-1,1-diphenylethane C15H16 196.292 19.861 -3799.6 -3.717 - - 506.03 787.732932 3-methyl-1,1-diphenylethane C15H16 196.292 19.853 -3792.4 -3.7154 - - 505.13 786.322933 4-methyl-1,1-diphenylethane C15H16 196.292 19.869 -3806.8 -3.7185 - - 506.93 789.132934 3-methyl-1,2-butadiene C5H8 68.119 26.788 -2264.2 -6.7693 -1.6862E-10 2.0892E-06 159.53 4902935 2-methyl-1,2-butanediol C5H12O2 104.149 9.4476 -3023.4 -0.0093 - - 380.47 617.542936 3-methyl-1,2-butanediol C5H12O2 104.149 9.5383 -3138.4 -0.0092 - - 390.47 629.122937 methyl-1,2-dimethylpropylamine C6H15N 101.192 28.079 -3181.6 -6.5576 - - 309.93 560.252938 3-methyl-1,2-diphenylethane C15H16 196.292 20.184 -3903.5 -3.7908 - - 512.99 792.392939 4-methyl-1,2-diphenylethane C15H16 196.292 20.119 -3845 -3.778 - - 505.77 781.252940 2-methyl-1,2-diphenylethane C15H16 196.292 20.192 -3910.9 -3.7924 - - 513.9 793.782941 2-methyl-1,2-hexanediol C7H16O2 132.203 9.5108 -3265.1 -0.0089 - - 407.6 644.632942 3-methyl-1,2-pentadiene C6H10 82.145 16.847 -2091.3 -3.1048 - - 266.84 528.842943 4-methyl-1,2-pentadiene C6H10 82.145 16.82 -2085.7 -3.1005 - - 266.67 528.042944 2-methyl-1,2-pentanediol C6H14O2 118.176 9.4805 -3222.2 -0.0088 - - 403.77 646.522945 2-methyl-1,2-propanediol C4H10O2 90.122 9.4122 -2935.4 -0.0094 - - 371.05 611.212946 3-methyl-1,3-butanediol C5H12O2 104.149 9.4593 -3094.6 -0.0091 - - 388.83 632.012947 2-methyl-1,3-butanediol C5H12O2 104.149 9.5389 -3068.8 -0.0094 - - 381.81 615.152948 4-methyl-1,3-pentadiene C6H10 82.145 16.936 -2128 -3.1319 - - 271.56 535.662949 3-methyl-1,3-pentanediol C6H14O2 118.176 9.4809 -3176.1 -0.009 - - 397.98 637.262950 2-methyl-1,3-pentanediol C6H14O2 118.176 9.5687 -3288.3 -0.0089 - - 407.56 648.132951 1-methyl-1,3-propanediol C4H10O2 90.122 9.5872 -3255.3 -0.0089 - - 402.55 652.972952 2-methyl-1,4-butanediol C5H12O2 104.149 9.5389 -3072.1 -0.0094 - - 382.22 615.822953 2-methyl-1,4-pentadiene C6H10 82.145 16.562 -1956.8 -3.039 - - 251.13 493.392954 3-methyl-1,4-pentadiene C6H10 82.145 16.618 -1987 -3.0533 - - 254.96 501.822955 4-methyl-1,5-hexanediol C7H16O2 132.203 9.5948 -3400.1 -0.0087 - - 420.04 660.112956 5-methyl-1,5-hexanediol C7H16O2 132.203 9.5108 -3265.1 -0.0089 - - 407.6 644.632957 2-methyl-1,5-pentanediol C6H14O2 118.176 9.5685 -3311.5 -0.0089 - - 410.44 652.712958 3-methyl-1,5-pentanediol C6H14O2 118.176 9.645 -3515.8 -0.0085 - - 431.63 6822959 3-methyl-1,6-hexanediol C7H16O2 132.203 9.6698 -3283.5 -0.0093 - - 401.97 627.982960 3-methyl-1,cis-3-pentadiene C6H10 82.145 16.947 -2132.8 -3.1346 - - 272.11 536.732961 2-methyl-1,cis-3-pentadiene C6H10 82.145 16.931 -2126 -3.1307 - - 271.32 535.22962 2-methyl-1,trans-3-pentadiene C6H10 82.145 16.931 -2126 -3.1307 - - 271.32 535.22963 3-methyl-1,trans-3-pentadiene C6H10 82.145 16.947 -2132.8 -3.1346 - - 272.11 536.732964 2-methyl-1-butanethiol C5H12S 104.216 16.99 -2427 -3.054 - - 285.9 5912965 3-methyl-1-butanethiol C5H12S 104.216 20.556 -2602.9 -4.2528 - - 285.67 6042966 2-methyl-1-butanol C5H12O 88.15 176.13 -8799.7 -62.366 2.7514E-02 -7.2309E-13 203 5652967 3-methyl-1-butanol C5H12O 88.15 35.818 -4351.9 -7.6449 -7.4737E-03 4.7915E-06 161 579.452968 3-methyl-1-butene C5H10 70.134 31.149 -2176.4 -8.6146 5.9672E-11 4.7555E-06 104.66 450.372969 2-methyl-1-butene C5H10 70.134 30.242 -2272.3 -8.1482 5.2331E-11 3.6802E-06 135.58 4652970 2-methyl-1-butene-3-yne C5H6 66.103 39.33 -2366.4 -12.384 6.7937E-03 8.2122E-14 160.15 4922971 3-methyl-1-butyne C5H8 68.119 -39.263 -1177.3 23.847 -5.4802E-02 3.7819E-05 183.45 463.22972 2-methyl-1-decene C11H22 154.296 21.009 -3200.6 -4.2111 - - 342.92 637.682973 2-methyl-1-dodecene C13H26 182.349 22.105 -3591.9 -4.4784 - - 375.02 673.882974 1-methyl-1-ethylcyclohexane C9H18 126.242 14.655 -2419.5 -2.315 - - 314.32 633.382975 1-methyl-1-ethylcyclopentane C8H16 112.215 11.103 -2575.7 0.6909 -1.2137E-02 8.3378E-06 135 5822976 1-methyl-1-ethylcyclopropane C6H12 84.161 16.024 -1974.3 -2.8425 - - 279.21 507.942977 2-methyl-1-ethylnaphthalene C13H14 170.254 20.704 -3790.3 -3.9759 - - 406.15 770.782978 methyl-1-ethylpropylamine C6H15N 101.192 27.875 -3096.8 -6.5139 - - 302.44 546.822979 2-methyl-1-heptadecene C18H36 252.484 24.122 -4406.5 -4.9645 - - 440.9 745.422980 5-methyl-1-heptanol C8H18O 130.23 21.924 -3571.3 -4.2348 - - 352.25 617.712981 4-methyl-1-heptanol C8H18O 130.23 14.338 -2996.5 -1.8391 - - 345.66 613.142982 3-methyl-1-heptanol C8H18O 130.23 14.245 -3007.8 -1.8082 - - 347.73 616.92983 2-methyl-1-heptanol C8H18O 130.23 12.308 -2802.6 -1.1996 - - 338.78 602.932984 6-methyl-1-heptanol C8H18O 130.23 30.679 -4218.8 -6.9994 - - 357.25 619.192985 2-methyl-1-heptene C8H16 112.215 16.863 -2414.1 -3.0193 - - 285.75 568.532986 6-methyl-1-heptene C8H16 112.215 17.744 -2432.2 -3.3121 - - 281.83 560.452987 5-methyl-1-heptene C8H16 112.215 17.738 -2432.3 -3.3099 - - 281.9 560.592988 4-methyl-1-heptene C8H16 112.215 17.817 -2434.4 -3.3359 - - 281.59 559.872989 3-methyl-1-heptene C8H16 112.215 17.968 -2433.2 -3.3868 - - 280.39 557.262990 2-methyl-1-hexadecene C17H34 238.457 23.818 -4267.3 -4.8913 - - 429.3 732.592991 4-methyl-1-hexanol C7H16O 116.203 36.753 -4514.2 -8.9654 - - 348.21 608.04


2992 3-methyl-1-hexanol C7H16O 116.203 38.35 -4618.6 -9.4747 - - 348.1 606.682993 2-methyl-1-hexanol C7H16O 116.203 30.715 -3996.4 -7.0736 - - 337.88 594.412994 5-methyl-1-hexanol C7H16O 116.203 -22.302 -3258 16.815 -3.4479E-02 1.6736E-05 293.15 6052995 5-methyl-1-hexene C7H14 98.188 17.83 -2255.7 -3.3886 - - 261.07 530.652996 4-methyl-1-hexene C7H14 98.188 13.772 -2343.6 -0.8576 -8.2352E-03 5.9905E-06 131.7 5342997 3-methyl-1-hexene C7H14 98.188 38.35 -3006.7 -10.784 -1.4078E-10 3.7671E-06 145 5282998 2-methyl-1-hexene C7H14 98.188 31.648 -2793.8 -8.3748 -3.2642E-11 2.5818E-06 170.28 5382999 5-methyl-1-hexyne C7H12 96.172 19.132 -2367.8 -3.8104 - - 273.03 552.643000 4-methyl-1-hexyne C7H12 96.172 19.133 -2362.7 -3.8122 - - 272.4 551.353001 3-methyl-1-hexyne C7H12 96.172 19.098 -2323.3 -3.8097 - - 267.91 542.273002 1-methyl-1-isopropylcyclopentane C9H18 126.242 18.243 -2645.7 -3.4598 - - 328.24 626.053003 2-methyl-1-isopropylnaphthalene C14H16 184.281 5.291 -2637 0.7568 - - 420.15 817.543004 methyl-1-methylbutylamine C6H15N 101.192 28.079 -3181.6 -6.5576 - - 309.93 560.253005 2-methyl-1-nonadecene C20H40 280.538 24.54 -4631.9 -5.0661 - - 461.14 768.753006 7-methyl-1-nonanol C10H22O 158.284 8.6454 -2797 -0.0079 - - 391.31 638.093007 3-methyl-1-nonanol C10H22O 158.284 8.6454 -2797 -0.0079 - - 391.31 638.093008 5-methyl-1-nonanol C10H22O 158.284 8.6454 -2797 -0.0079 - - 391.31 638.093009 4-methyl-1-nonanol C10H22O 158.284 8.6454 -2797 -0.0079 - - 391.31 638.093010 2-methyl-1-nonanol C10H22O 158.284 8.6451 -2843.7 -0.0078 - - 397.86 648.773011 2-methyl-1-nonene C10H20 140.269 20.407 -2993.6 -4.0628 - - 325.43 616.913012 2-methyl-1-octadecene C19H38 266.511 24.365 -4528.7 -5.0232 - - 451.53 757.463013 6-methyl-1-octanol C9H20O 144.257 8.5999 -2730.1 -0.008 - - 384.4 635.393014 5-methyl-1-octanol C9H20O 144.257 8.6002 -2695.1 -0.0081 - - 379.47 627.233015 4-methyl-1-octanol C9H20O 144.257 8.6002 -2695.1 -0.0081 - - 379.47 627.233016 3-methyl-1-octanol C9H20O 144.257 8.6002 -2695.1 -0.0081 - - 379.47 627.233017 2-methyl-1-octanol C9H20O 144.257 8.6002 -2695.1 -0.0081 - - 379.47 627.233018 7-methyl-1-octanol C9H20O 144.257 8.5999 -2730.1 -0.008 - - 384.4 635.393019 2-methyl-1-octene C9H18 126.242 19.767 -2780 -3.904 - - 306.92 5943020 2-methyl-1-pentadecene C16H32 224.43 23.457 -4113.3 -4.8046 - - 416.78 718.923021 2-methyl-1-pentanol C6H14O 102.177 26.151 -3514.3 -5.695 1.9370E-10 1.1685E-07 223 5823022 4-methyl-1-pentanol C6H14O 102.177 38.47 -4344.1 -9.651 - - 330.02 603.53023 3-methyl-1-pentanol C6H14O 102.177 34.917 -4107.9 -8.514 - - 329.02 603.23024 3-methyl-1-pentene C6H12 84.161 35.017 -2565.2 -9.8547 2.2120E-11 4.5149E-06 120.2 4953025 2-methyl-1-pentene C6H12 84.161 32.951 -2617.1 -8.9572 -8.7635E-11 3.1710E-06 137.42 5073026 4-methyl-1-pentene C6H12 84.161 44.775 -2736.4 -14.283 7.3100E-03 4.8402E-14 119.51 4963027 3-methyl-1-pentyne C6H10 82.145 18.405 -2105.1 -3.6361 - - 246.78 512.823028 4-methyl-1-pentyne C6H10 82.145 18.471 -2130.1 -3.6522 - - 249.4 518.23029 cis -(1-methyl-1-propenyl)benzene C10H12 132.205 19.016 -2910.4 -3.6321 - - 350.86 660.853030 (2-methyl-1-propenyl)benzene C10H12 132.205 19.177 -3009.5 -3.6672 - - 361.85 681.413031 trans -(1-methyl-1-propenyl)benzene C10H12 132.205 19.253 -3057.8 -3.6837 - - 367.21 691.443032 1-methyl-1-propylcyclopentane C9H18 126.242 18.458 -2668.8 -3.5121 - - 327.59 618.033033 2-methyl-1-propylnaphthalene C14H16 184.281 -6.0111 -1642.7 4.227 - - 408.15 812.353034 2-methyl-1-tetradecene C15H30 210.403 23.045 -3946.4 -4.7057 - - 403.36 704.333035 2-methyl-1-tridecene C14H28 196.376 23.218 -3909.4 -4.7319 - - 393.3 690.083036 1-methyl-2-(1-methylethenyl)benzene C10H12 132.205 19.376 -2953.3 -3.7241 - - 350.68 647.113037 cis -1-methyl-2-(1-propenyl)benzene C10H12 132.205 19.426 -3072.7 -3.7278 - - 366.12 682.613038 methyl-2,2-dimethylpropylamine C6H15N 101.192 27.729 -3100 -6.4892 - - 306.38 564.843039 2-methyl-2,3-butanediol C5H12O2 104.149 9.3671 -2889.2 -0.0094 - - 367.31 600.613040 1-methyl-2,3-diethylbenzene C11H16 148.248 19.747 -3216.6 -3.7902 - - 391.2 680.843041 2-methyl-2,3-pentadiene C6H10 82.145 16.81 -2096.4 -3.0948 - - 268.2 534.093042 3-methyl-2,3-pentanediol C6H14O2 118.176 9.401 -3286.1 -0.0085 - - 415.87 670.53043 2-methyl-2,3-pentanediol C6H14O2 118.176 9.401 -3286.1 -0.0085 - - 415.87 670.53044 1-methyl-2,4-diethylbenzene C11H16 148.248 19.73 -3204.9 -3.7865 - - 389.88 678.573045 3-methyl-2,4-hexanediol C7H16O2 132.203 9.5189 -3512.8 -0.0083 - - 438.01 692.593046 2-methyl-2,4-hexanediol C7H16O2 132.203 9.4342 -3376.6 -0.0084 - - 425.52 677.273047 4-methyl-2,4-hexanediol C7H16O2 132.203 9.4342 -3376.6 -0.0084 - - 425.52 677.273048 5-methyl-2,4-hexanediol C7H16O2 132.203 9.5189 -3512.8 -0.0083 - - 438.01 692.593049 3-methyl-2,4-pentanediol C6H14O2 118.176 9.4891 -3422.7 -0.0084 - - 428.37 685.783050 1-methyl-2,5-diethylbenzene C11H16 148.248 19.753 -3220.2 -3.7914 - - 391.61 681.553051 2-methyl-2,5-hexanediol C7H16O2 132.203 9.4342 -3376.6 -0.0084 - - 425.52 677.273052 1-methyl-2,6-diethyl benzene C11H16 148.248 19.771 -3232.6 -3.7953 - - 393 683.963053 2-methyl-2-butanethiol C5H12S 104.216 34.654 -2975.2 -9.3212 -7.9016E-04 3.4339E-06 270.15 5663054 3-methyl-2-butanethiol C5H12S 104.216 16.793 -2338.6 -3.0216 - - 278.15 5793055 3-methyl-2-butanol C5H12O 88.15 85.711 -5954.2 -26.392 1.4969E-11 5.9121E-06 188 5743056 2-methyl-2-butene C5H10 70.134 33.754 -2426 -9.4429 9.8488E-11 4.7156E-06 139.39 4713057 trans -2-methyl-2-butenoic acid C5H8O2 100.117 44.789 -5162.4 -11.581 - - 366.13 706.263058 3-methyl-2-butenoic acid C5H8O2 100.117 41.013 -4835.2 -10.412 - - 361.39 701.023059 cis -2-methyl-2-butenoic acid C5H8O2 100.117 41.928 -4808.7 -10.729 - - 354.22 686.053060 1-methyl-2-butylbenzene C11H16 148.248 19.78 -3232 -3.796 - - 392.48 683.673061 2-methyl-2-ethyl-1,3-propanediol C6H14O2 118.176 9.4801 -3281 -0.0087 - - 411.14 658.333062 3-methyl-2-ethyl-1-butanol C7H16O 116.203 23.671 -3470.9 -4.8564 - - 333.07 596.523063 2-methyl-2-ethyl-1-butanol C7H16O 116.203 39.552 -4510.2 -9.943 - - 335.65 593.163064 3-methyl-2-ethyl-1-butene C7H14 98.188 18.329 -2278 -3.5652 - - 261.55 535.82


3065 5-methyl-2-ethyl-1-hexanol C9H20O 144.257 8.5297 -2622.3 -0.0081 - - 372.92 6213066 4-methyl-2-ethyl-1-hexanol C9H20O 144.257 8.5296 -2634.4 -0.008 - - 374.65 623.873067 3-methyl-2-ethyl-1-hexanol C9H20O 144.257 8.5297 -2622.3 -0.0081 - - 372.92 6213068 1-methyl-2-ethyl-1-hexanol C9H20O 144.257 8.5299 -2599.8 -0.0081 - - 369.72 615.673069 3-methyl-2-ethyl-1-pentanol C8H18O 130.23 8.4794 -2509.1 -0.0086 - - 336.44 607.863070 2-methyl-2-ethyl-1-pentanol C8H18O 130.23 28.043 -3886.6 -6.2296 - - 346.31 611.533071 4-methyl-2-ethyl-1-pentanol C8H18O 130.23 24.004 -3619.4 -4.928 - - 344.75 607.393072 3-methyl-2-ethyl-1-pentene C8H16 112.215 19.85 -2541.7 -4.0082 - - 281.38 561.53073 4-methyl-2-ethyl-1-pentene C8H16 112.215 19.062 -2483.4 -3.7563 - - 279.96 559.753074 1-methyl-2-ethylnaphthalene C13H14 170.254 20.425 -3786.1 -3.8871 - - 408.15 775.023075 4-methyl-2-ethylphenol C9H12O 136.194 27.709 -4088 -6.1515 - - 411.87 719.753076 3-methyl-2-ethylthiophene C7H10S 126.222 18.169 -2801.1 -3.3502 - - 370.31 6523077 6-methyl-2-heptanol C8H18O 130.23 25.685 -3703.3 -5.4684 - - 342.04 601.183078 2-methyl-2-heptanol C8H18O 130.23 32.498 -4026.9 -7.6894 - - 332.67 583.833079 3-methyl-2-heptanol C8H18O 130.23 8.2259 -2431.3 0.0719 - - 328.25 593.343080 4-methyl-2-heptanol C8H18O 130.23 21.139 -3378.3 -4.0262 - - 339.58 600.773081 5-methyl-2-heptanol C8H18O 130.23 15.064 -2949.1 -2.0982 - - 336.59 601.183082 2-methyl-2-heptene C8H16 112.215 16.932 -2432.6 -3.0431 - - 287.96 575.223083 2-methyl-2-hexanol C7H16O 116.203 27.835 -3579.6 -6.2423 - - 319.57 573.583084 3-methyl-2-hexanol C7H16O 116.203 16.421 -2896.6 -2.5593 - - 321.71 582.813085 4-methyl-2-hexanol C7H16O 116.203 44.214 -4794.8 -11.429 - - 333.45 581.443086 5-methyl-2-hexanol C7H16O 116.203 22.434 -3302.1 -4.4789 - - 324.07 581.443087 3-methyl-2-hexanone C7H14O 114.188 7.7508 -2003.8 -0.0077 - - 320.37 593.863088 5-methyl-2-hexanone C7H14O 114.188 48.097 -4018 -13.841 -4.8110E-10 3.8749E-06 199.25 6013089 4-methyl-2-hexanone C7H14O 114.188 20.712 -2881.9 -4.1447 - - 306.35 592.423090 2-methyl-2-hexene C7H14 98.188 16.89 -2255.4 -3.0741 - - 267.62 546.773091 5-methyl-2-hexyne C7H12 96.172 19.245 -2430.6 -3.8423 - - 280.59 572.53092 4-methyl-2-isobutyl-1-pentanol C10H22O 158.284 8.5023 -2672.2 -0.0079 - - 381.48 629.933093 1-methyl-2-isobutylbenzene C11H16 148.248 19.394 -3101.6 -3.707 - - 381.74 671.353094 3-methyl-2-isopropyl-1-butanol C8H18O 130.23 8.4069 -2455.3 -0.0086 - - 332.46 606.013095 3-methyl-2-isopropyl-1-butene C8H16 112.215 20.823 -2538.6 -4.3514 - - 275.85 554.893096 5-methyl-2-isopropyl-1-hexanol C10H22O 158.284 8.5082 -2725.6 -0.0078 - - 388.76 642.853097 4-methyl-2-isopropyl-1-hexanol C10H22O 158.284 8.5024 -2655.4 -0.008 - - 379.08 625.973098 4-methyl-2-isopropyl-1-pentanol C9H20O 144.257 8.453 -2554.2 -0.0081 - - 367.23 615.263099 3-methyl-2-isopropylnaphthalene C14H16 184.281 5.291 -2637 0.7568 - - 420.15 817.543100 3-methyl-2-isopropylphenol C10H14O 150.221 27.515 -4102.4 -6.0919 - - 416.06 719.353101 4-methyl-2-isopropylphenol C10H14O 150.221 27.515 -4102.4 -6.0919 - - 416.06 719.353102 5-methyl-2-isopropylphenol C10H14O 150.221 27.308 -4120.5 -6.0205 - - 419.69 725.813103 methyl-2-methylbutylamine C6H15N 101.192 28.079 -3181.6 -6.5576 - - 309.93 560.253104 2-methyl-2-nonanol C10H22O 158.284 8.5006 -2726.7 -0.0077 - - 389.34 643.933105 6-methyl-2-nonanol C10H22O 158.284 8.577 -2763.8 -0.0078 - - 390.39 640.973106 8-methyl-2-nonanol C10H22O 158.284 8.577 -2763.8 -0.0078 - - 390.39 640.973107 3-methyl-2-nonanol C10H22O 158.284 8.577 -2763.8 -0.0078 - - 390.39 640.973108 7-methyl-2-nonanol C10H22O 158.284 8.577 -2763.8 -0.0078 - - 390.39 640.973109 5-methyl-2-nonanol C10H22O 158.284 8.577 -2763.8 -0.0078 - - 390.39 640.973110 7-methyl-2-octanol C9H20O 144.257 8.5303 -2554.9 -0.0083 - - 363.32 605.013111 5-methyl-2-octanol C9H20O 144.257 8.5303 -2554.9 -0.0083 - - 363.32 605.013112 2-methyl-2-octanol C9H20O 144.257 8.4517 -2503.5 -0.0082 - - 360.03 604.243113 3-methyl-2-octanol C9H20O 144.257 8.5303 -2554.9 -0.0083 - - 363.32 605.013114 2-methyl-2-pentanol C6H14O 102.177 33.691 -3725 -8.2314 - - 303.98 559.53115 4-methyl-2-pentanol C6H14O 102.177 43.228 -4017.1 -11.821 -1.3977E-10 2.4177E-06 183 574.43116 3-methyl-2-pentanol C6H14O 102.177 34.134 -3865.8 -8.3384 - - 313.93 5783117 3-methyl-2-pentanone C6H12O 100.161 18.257 -2518.4 -3.4449 - - 286.4 579.93118 4-methyl-2-pentanone C6H12O 100.161 64.192 -4357.7 -19.766 -3.9997E-10 7.1020E-06 189.15 571.43119 2-methyl-2-pentene C6H12 84.161 30.088 -2573.6 -7.8673 -2.1219E-11 2.3548E-06 138.07 5143120 4-methyl-2-pentyne C6H10 82.145 18.701 -2207.7 -3.7193 - - 258.05 540.583121 2-methyl-2-propyl-1,3-propanediol C7H16O2 132.203 9.5101 -3368.1 -0.0086 - - 420.46 664.983122 4-methyl-2-propyl-1-hexanol C10H22O 158.284 8.5773 -2730.6 -0.0079 - - 385.7 633.273123 4-methyl-2-propyl-1-pentanol C9H20O 144.257 8.536 -2620.5 -0.0081 - - 372.33 620.943124 1-methyl-2-propylbenzene C10H14 134.221 11.623 -2466.6 -1.2619 - - 340.1 660.73125 3-methyl-2-propylnaphthalene C14H16 184.281 3.7796 -2533.6 1.2391 - - 420.15 812.353126 1-methyl-2-propylnaphthalene C14H16 184.281 1.9927 -2371 1.7844 - - 418.15 812.353127 5-methyl-2-propylphenol C10H14O 150.221 25.925 -4354.2 -5.5124 - - 454.72 780.83128 4-methyl-2-propylphenol C10H14O 150.221 25.925 -4354.2 -5.5124 - - 454.72 780.83129 3-methyl-2-propylphenol C10H14O 150.221 26.426 -4299.3 -5.6843 - - 444.3 762.453130 N-methyl-2-pyrrolidone C5H9NO 99.133 -0.8097 -3078.8 5.8572 -1.4916E-02 6.9974E-06 249.15 7243131 1-methyl-2-sec-butylbenzene C11H16 148.248 19.394 -3101.6 -3.707 - - 381.74 671.353132 1-methyl-2-tert-butyl benzene C11H16 148.248 18.922 -3044.1 -3.5933 - - 383.44 687.733133 5-methyl-2-thiahexane C6H14S 118.243 19.183 -2708.5 -3.7163 - - 354.65 607.443134 3-methyl-2-thiahexane C6H14S 118.243 19.152 -2712.7 -3.7053 - - 355.15 608.923135 4-methyl-2-thiahexane C6H14S 118.243 19.122 -2716.9 -3.6944 - - 355.65 610.43136 3-methyl-2-thiapentane C5H12S 104.216 18.896 -2478.4 -3.7052 - - 341.65 5853137 4-methyl-2-thiapentane C5H12S 104.216 18.446 -2455.2 -3.557 - - 341.9 585


3138 1-methyl-3-(1-methylethenyl)benzene C10H12 132.205 19.529 -3046.1 -3.7576 - - 360.82 665.713139 cis -1-methyl-3-(1-propenyl)benzene C10H12 132.205 19.426 -3072.7 -3.7278 - - 366.12 682.613140 2-methyl-3,3-diethylheptane C12H26 170.338 25.262 -3556.1 -5.569 - - 353.04 652.143141 4-methyl-3,3-diethylheptane C12H26 170.338 25.175 -3563.7 -5.5387 - - 354.46 654.883142 2-methyl-3,3-diethylhexane C11H24 156.312 24.12 -3336.2 -5.2494 - - 339.12 638.913143 1-methyl-3,4-diethylbenzene C11H16 148.248 19.714 -3194.8 -3.7832 - - 388.74 676.583144 3-methyl-3,4-diethylheptane C12H26 170.338 25.349 -3548.5 -5.5996 - - 351.62 649.43145 2-methyl-3,4-diethylheptane C12H26 170.338 25.947 -3574.6 -5.7784 - - 348.5 637.533146 4-methyl-3,4-diethylheptane C12H26 170.338 25.349 -3548.5 -5.5996 - - 351.62 649.43147 2-methyl-3,4-diethylhexane C11H24 156.312 24.742 -3356.5 -5.4374 - - 335.31 625.293148 3-methyl-3,4-diethylhexane C11H24 156.312 24.12 -3336.2 -5.2494 - - 339.12 638.913149 3-methyl-3,4-hexanediol C7H16O2 132.203 9.4342 -3376.6 -0.0084 - - 425.52 677.273150 1-methyl-3,5-diethylbenzene C11H16 148.248 19.683 -3173.7 -3.7764 - - 386.36 672.463151 2-methyl-3,5-diethylheptane C12H26 170.338 25.947 -3574.6 -5.7784 - - 348.5 637.533152 3-methyl-3,5-diethylheptane C12H26 170.338 25.526 -3533.3 -5.6619 - - 348.79 643.923153 4-methyl-3,5-diethylheptane C12H26 170.338 25.72 -3593.7 -5.6987 - - 352.06 644.343154 3-methyl-3-butenoic acid C5H8O2 100.117 30.094 -3850.6 -7.0317 - - 362.57 671.373155 2-methyl-3-butenoic acid C5H8O2 100.117 30.084 -3847.2 -7.0307 - - 362.49 672.373156 1-methyl-3-butylbenzene C11H16 148.248 19.748 -3210.1 -3.7891 - - 390.02 679.413157 2-methyl-3-ethyl-1,4-butanediol C7H16O2 132.203 9.5948 -3400.1 -0.0087 - - 420.04 660.113158 1-methyl-3-ethyl-1-hexanol C9H20O 144.257 8.5297 -2617.5 -0.0081 - - 372.24 619.873159 2-methyl-3-ethyl-1-pentanol C8H18O 130.23 8.4795 -2497.9 -0.0087 - - 334.95 605.163160 3-methyl-3-ethyl-1-pentanol C8H18O 130.23 8.3991 -2462.1 -0.0085 - - 333.72 608.483161 4-methyl-3-ethyl-1-pentanol C8H18O 130.23 8.4795 -2497.9 -0.0087 - - 334.95 605.163162 2-methyl-3-ethyl-1-pentene C8H16 112.215 16.059 -2288.2 -2.7894 - - 277.58 559.313163 4-methyl-3-ethyl-1-pentene C8H16 112.215 19.53 -2493.4 -3.9135 - - 278.15 556.433164 3-methyl-3-ethyl-1-pentene C8H16 112.215 20.196 -2544.7 -4.1413 - - 281.04 567.43165 2-methyl-3-ethyl-2-hexanol C9H20O 144.257 8.3806 -2471.5 -0.0081 - - 359.09 607.433166 4-methyl-3-ethyl-2-pentanol C8H18O 130.23 8.4073 -2405.8 -0.0088 - - 325.76 593.793167 2-methyl-3-ethyl-2-pentanol C8H18O 130.23 31.296 -3931 -7.3237 - - 332.31 588.683168 3-methyl-3-ethyl-2-pentanol C8H18O 130.23 8.3274 -2348.4 -0.0087 - - 321.46 591.483169 2-methyl-3-ethyl-2-pentene C8H16 112.215 20.734 -2631.7 -4.2868 - - 285.9 570.683170 2-methyl-3-ethyl-3-heptanol C10H22O 158.284 8.4324 -2578 -0.008 - - 371.74 619.353171 5-methyl-3-ethyl-3-heptanol C10H22O 158.284 8.4324 -2577.1 -0.008 - - 371.62 619.153172 2-methyl-3-ethyl-3-hexanol C9H20O 144.257 8.3803 -2504.9 -0.008 - - 363.94 615.653173 5-methyl-3-ethyl-3-hexanol C9H20O 144.257 8.3809 -2438.7 -0.0082 - - 354.31 599.363174 4-methyl-3-ethyl-3-hexanol C9H20O 144.257 8.3806 -2476.2 -0.0081 - - 359.77 608.583175 2-methyl-3-ethyl-3-isopropylhexane C12H26 170.338 25.393 -3544.7 -5.6151 - - 350.91 648.033176 2-methyl-3-ethyl-3-pentanol C8H18O 130.23 8.3274 -2349.2 -0.0087 - - 321.57 591.683177 4-methyl-3-ethyl-cis-2-pentene C8H16 112.215 18.711 -2490.6 -3.6407 - - 283.64 570.013178 2-methyl-3-ethylnaphthalene C13H14 170.254 256.58 -12145 -94.901 5.9570E-02 -1.4277E-05 469.15 776.443179 1-methyl-3-ethylnaphthalene C13H14 170.254 23.275 -4012 -4.7668 - - 408.15 770.783180 5-methyl-3-ethylnonane C12H26 170.338 26.072 -3634.9 -5.7934 - - 352.37 639.373181 3-methyl-3-ethylnonane C12H26 170.338 25.521 -3605 -5.6316 - - 354.8 649.733182 2-methyl-3-ethylnonane C12H26 170.338 25.981 -3642.7 -5.7616 - - 353.8 642.083183 4-methyl-3-ethylnonane C12H26 170.338 26.026 -3638.8 -5.7774 - - 353.08 640.723184 2-methyl-3-ethyloctane C11H24 156.312 24.912 -3411.5 -5.4684 - - 338.45 625.613185 4-methyl-3-ethyloctane C11H24 156.312 24.868 -3415.4 -5.4529 - - 339.17 626.993186 3-methyl-3-ethyloctane C11H24 156.312 24.431 -3378.4 -5.3301 - - 339.96 634.53187 3-methyl-3-ethylpentane C8H18 114.231 35.252 -3087.1 -9.6172 -2.3414E-11 2.9375E-06 182.28 576.53188 4-methyl-3-ethylphenol C9H12O 136.194 27.084 -4143 -5.9355 - - 422.86 739.513189 2-methyl-3-ethylphenol C9H12O 136.194 27.493 -4106.5 -6.0767 - - 415.59 726.443190 2-methyl-3-ethylthiophene C7H10S 126.222 18.124 -2773 -3.34 - - 366.89 645.993191 4-methyl-3-ethyl-trans-2-pentene C8H16 112.215 18.932 -2494.6 -3.7141 - - 282.56 567.523192 5-methyl-3-heptanol C8H18O 130.23 6.1486 -2219.8 0.7352 - - 317.65 576.463193 4-methyl-3-heptanol C8H18O 130.23 3.1066 -2020.1 1.7052 - - 317.06 578.893194 6-methyl-3-heptanol C8H18O 130.23 8.4803 -2414.4 -0.009 - - 323.73 584.93195 2-methyl-3-heptanol C8H18O 130.23 22.826 -3467.9 -4.5674 - - 337.37 595.373196 3-methyl-3-heptanol C8H18O 130.23 24.46 -3504.9 -5.1205 - - 332.26 589.673197 3-methyl-3-hexanol C7H16O 116.203 25.942 -3451.7 -5.6366 - - 318.68 573.583198 4-methyl-3-hexanol C7H16O 116.203 8.4263 -2331 -0.009 - - 314.84 578.73199 5-methyl-3-hexanol C7H16O 116.203 15.765 -2825.4 -2.353 - - 318.33 577.323200 2-methyl-3-hexanol C7H16O 116.203 30.054 -3773.1 -6.9239 - - 323.03 573.213201 5-methyl-3-hexanone C7H14O 114.188 7.751 -1984.4 -0.0077 - - 317.27 588.113202 4-methyl-3-hexanone C7H14O 114.188 7.751 -1984.4 -0.0077 - - 317.27 588.113203 2-methyl-3-hexanone C7H14O 114.188 18.04 -2662 -3.2988 - - 300.17 583.83204 2-methyl-3-hexyne C7H12 96.172 19.237 -2385.2 -3.8502 - - 275.18 561.443205 1-methyl-3-isobutylbenzene C11H16 148.248 19.372 -3087.2 -3.7022 - - 380.11 668.493206 2-methyl-3-isopropyl-3-hexanol C10H22O 158.284 8.3576 -2537.8 -0.0079 - - 369.92 620.043207 2-methyl-3-isopropyl-3-pentanol C9H20O 144.257 8.3044 -2437.3 -0.008 - - 358.06 609.63208 2-methyl-3-isopropylheptane C11H24 156.312 24.773 -3353.8 -5.4483 - - 334.81 624.323209 1-methyl-3-isopropylnaphthalene C14H16 184.281 7.1373 -2805.4 0.1936 - - 422.15 817.543210 2-methyl-3-isopropyloctane C12H26 170.338 25.901 -3578.4 -5.7623 - - 349.21 638.89


3211 4-methyl-3-isopropylphenol C10H14O 150.221 27.338 -4117.9 -6.0307 - - 419.17 724.873212 2-methyl-3-isopropylphenol C10H14O 150.221 25.59 -4293.5 -5.429 - - 453.42 785.783213 methyl-3-methylbutylamine C6H15N 101.192 27.964 -3133.4 -6.533 - - 305.68 552.623214 2-methyl-3-nonanol C10H22O 158.284 8.5773 -2732.9 -0.0079 - - 386.02 633.83215 5-methyl-3-nonanol C10H22O 158.284 8.5773 -2735.4 -0.0079 - - 386.38 634.393216 3-methyl-3-nonanol C10H22O 158.284 8.5009 -2698.8 -0.0078 - - 385.34 637.323217 2-methyl-3-octanol C9H20O 144.257 8.5301 -2572.6 -0.0082 - - 365.84 609.213218 3-methyl-3-octanol C9H20O 144.257 8.4512 -2564.5 -0.008 - - 368.8 618.983219 4-methyl-3-octanol C9H20O 144.257 8.53 -2583 -0.0082 - - 367.32 611.683220 6-methyl-3-octanol C9H20O 144.257 8.53 -2583 -0.0082 - - 367.32 611.683221 7-methyl-3-octanol C9H20O 144.257 8.53 -2583 -0.0082 - - 367.32 611.683222 3-methyl-3-pentanol C6H14O 102.177 24.637 -3132 -5.328 - - 300.05 562.43223 2-methyl-3-pentanol C6H14O 102.177 32.88 -3703.3 -7.969 - - 307.11 564.43224 1-methyl-3-propylbenzene C10H14 134.221 11.729 -2459.2 -1.2961 - - 338.01 656.43225 4-methyl-3-propylphenol C10H14O 150.221 25.925 -4354.2 -5.5124 - - 454.72 780.83226 2-methyl-3-propylphenol C10H14O 150.221 27.265 -4215.4 -5.9736 - - 428.11 733.953227 1-methyl-3-sec-butylbenzene C11H16 148.248 19.372 -3087.2 -3.7022 - - 380.11 668.493228 1-methyl-3-tert-butylbenzene C11H16 148.248 18.802 -2965.9 -3.5674 - - 374.33 671.483229 5-methyl-3-thiahexane C6H14S 118.243 17.447 -2566.3 -3.1673 - - 352.76 601.863230 2-methyl-3-thiahexane C6H14S 118.243 17.456 -2553.8 -3.1726 - - 351.68 598.653231 4-methyl-3-thiahexane C6H14S 118.243 17.137 -2541.7 -3.0691 - - 352.48 601.013232 2-methyl-3-thiapentane C5H12S 104.216 20.594 -2532.5 -4.2853 - - 339.34 5853233 1-methyl-4-(1-methylethenyl)benzene C10H12 132.205 19.54 -3053.4 -3.7601 - - 361.62 667.163234 cis -1-methyl-4-(1-propenyl)benzene C10H12 132.205 19.467 -3098.4 -3.7365 - - 368.95 687.863235 trans -1-methyl-4-(1-propenyl)benzene C10H12 132.205 19.522 -3134.4 -3.7484 - - 372.91 695.193236 2-methyl-4,4-diethylheptane C12H26 170.338 25.661 -3522.1 -5.7095 - - 346.66 639.813237 3-methyl-4,4-diethylheptane C12H26 170.338 25.218 -3559.9 -5.5538 - - 353.75 653.513238 3-methyl-4,4-diethylhexane C11H24 156.312 23.955 -3351.4 -5.191 - - 341.95 644.473239 2-methyl-4,4-diethylhexane C11H24 156.312 24.419 -3309.6 -5.3548 - - 334.18 629.173240 2-methyl-4,5-diethylheptane C12H26 170.338 26.039 -3566.9 -5.8108 - - 347.08 634.83241 3-methyl-4,5-diethylheptane C12H26 170.338 25.81 -3586 -5.7303 - - 350.63 641.613242 1-methyl-4-butylbenzene C11H16 148.248 19.769 -3224.7 -3.7937 - - 391.66 682.253243 3-methyl-4-ethyl thiophene C7H10S 126.222 18.091 -2753.3 -3.3327 - - 364.49 641.793244 2-methyl-4-ethyl thiophene C7H10S 126.222 18.192 -2815.2 -3.3553 - - 372.03 6553245 2-methyl-4-ethyl-3-hexanol C9H20O 144.257 8.4593 -2511.6 -0.0082 - - 360.8 605.433246 3-methyl-4-ethyl-3-hexanol C9H20O 144.257 8.3806 -2476.2 -0.0081 - - 359.77 608.583247 2-methyl-4-ethyl-3-isopropylhexane C12H26 170.338 26.179 -3555.5 -5.8602 - - 344.94 630.723248 1-methyl-4-ethylnaphthalene C13H14 170.254 23.611 -4048.1 -4.8689 - - 409.15 772.193249 2-methyl-4-ethylnaphthalene C13H14 170.254 19.779 -3717.1 -3.6905 - - 406.15 772.193250 3-methyl-4-ethylnonane C12H26 170.338 25.981 -3642.7 -5.7616 - - 353.8 642.083251 5-methyl-4-ethylnonane C12H26 170.338 26.072 -3634.9 -5.7934 - - 352.37 639.373252 4-methyl-4-ethylnonane C12H26 170.338 25.743 -3585.8 -5.7094 - - 351.24 642.923253 2-methyl-4-ethylnonane C12H26 170.338 26.117 -3631 -5.8094 - - 351.65 638.023254 3-methyl-4-ethyloctane C11H24 156.312 24.912 -3411.5 -5.4684 - - 338.45 625.613255 2-methyl-4-ethyloctane C11H24 156.312 25.18 -3388.1 -5.5632 - - 334.18 617.373256 4-methyl-4-ethyloctane C11H24 156.312 24.677 -3356.5 -5.417 - - 335.91 626.623257 2-methyl-4-ethylphenol C9H12O 136.194 27.465 -4108.9 -6.067 - - 416.07 727.313258 3-methyl-4-ethylphenol C9H12O 136.194 27.355 -4118.6 -6.0289 - - 418.01 730.793259 4-methyl-4-heptanol C8H18O 130.23 24.141 -3483.4 -5.0188 - - 332.18 589.83260 3-methyl-4-heptanol C8H18O 130.23 8.7143 -2457.8 -0.0834 - - 327.5 591.453261 2-methyl-4-heptanol C8H18O 130.23 26.124 -3688.2 -5.6181 - - 337.8 593.343262 1-methyl-4-isobutylbenzene C11H16 148.248 19.394 -3101.6 -3.707 - - 381.74 671.353263 4-methyl-4-isopropylheptane C11H24 156.312 24.376 -3313.4 -5.3395 - - 334.89 630.563264 2-methyl-4-isopropylheptane C11H24 156.312 25.057 -3329.7 -5.5487 - - 330.34 615.613265 3-methyl-4-isopropylheptane C11H24 156.312 24.831 -3348.8 -5.4687 - - 333.89 622.523266 1-methyl-4-isopropylnaphthalene C14H16 184.281 2.6471 -2395.8 1.5633 - - 417.15 817.543267 2-methyl-4-isopropyloctane C12H26 170.338 26.179 -3555.5 -5.8602 - - 344.94 630.723268 4-methyl-4-isopropyloctane C12H26 170.338 25.481 -3537.1 -5.6462 - - 349.5 645.293269 3-methyl-4-isopropyloctane C12H26 170.338 25.947 -3574.6 -5.7784 - - 348.5 637.533270 3-methyl-4-isopropylphenol C10H14O 150.221 27.113 -4138.2 -5.953 - - 423.2 732.053271 2-methyl-4-isopropylphenol C10H14O 150.221 25.59 -4293.5 -5.429 - - 453.42 785.783272 5-methyl-4-nonanol C10H22O 158.284 8.5773 -2735.4 -0.0079 - - 386.38 634.393273 7-methyl-4-nonanol C10H22O 158.284 8.5773 -2735.4 -0.0079 - - 386.38 634.393274 2-methyl-4-nonanol C10H22O 158.284 8.5773 -2735.4 -0.0079 - - 386.38 634.393275 4-methyl-4-nonanol C10H22O 158.284 8.5009 -2698.8 -0.0078 - - 385.34 637.323276 7-methyl-4-octanol C9H20O 144.257 8.5302 -2560.5 -0.0083 - - 364.12 606.353277 6-methyl-4-octanol C9H20O 144.257 8.5302 -2560.5 -0.0083 - - 364.12 606.353278 5-methyl-4-octanol C9H20O 144.257 8.5302 -2560.5 -0.0083 - - 364.12 606.353279 4-methyl-4-octanol C9H20O 144.257 8.4516 -2520.1 -0.0082 - - 362.42 608.263280 3-methyl-4-octanol C9H20O 144.257 8.5303 -2550.1 -0.0083 - - 362.64 603.883281 2-methyl-4-octanol C9H20O 144.257 8.5301 -2572.6 -0.0082 - - 365.84 609.213282 1-methyl-4-propylbenzene C10H14 134.221 15.889 -2733.7 -2.6275 - - 338.98 658.53283 3-methyl-4-propylheptane C11H24 156.312 25.045 -3399.8 -5.5154 - - 336.32 621.49


3284 2-methyl-4-propylheptane C11H24 156.312 25.271 -3380.4 -5.5955 - - 332.76 614.623285 4-methyl-4-propylheptane C11H24 156.312 24.765 -3348.8 -5.4481 - - 334.5 623.853286 4-methyl-4-propyloctane C12H26 170.338 25.924 -3570.5 -5.7732 - - 348.4 637.483287 2-methyl-4-propyloctane C12H26 170.338 26.444 -3603.9 -5.9243 - - 346.65 628.543288 3-methyl-4-propyloctane C12H26 170.338 26.163 -3627.2 -5.8256 - - 350.94 636.663289 2-methyl-4-propylphenol C10H14O 150.221 27.259 -4216 -5.9713 - - 428.24 734.163290 3-methyl-4-propylphenol C10H14O 150.221 26.426 -4299.3 -5.6843 - - 444.3 762.453291 1-methyl-4-sec-butylbenzene C11H16 148.248 19.405 -3108.8 -3.7094 - - 382.56 672.783292 1-methyl-4-tert-butylbenzene C11H16 148.248 18.84 -2990.4 -3.5756 - - 377.18 676.563293 4-methyl-4-tert-butylheptane C12H26 170.338 24.849 -3443.9 -5.4835 - - 347.28 653.123294 2-methyl-4-tert-butylheptane C12H26 170.338 25.767 -3444.4 -5.7753 - - 339.27 631.253295 3-methyl-4-tert-butylheptane C12H26 170.338 25.535 -3462.8 -5.6935 - - 342.8 638.143296 2-methyl-5,5-diethylheptane C12H26 170.338 25.481 -3537.1 -5.6462 - - 349.5 645.293297 3-methyl-5,5-diethylheptane C12H26 170.338 25.437 -3540.9 -5.6306 - - 350.2 646.663298 2-methyl-5-ethyl thiophene C7H10S 126.222 18.159 -2794.8 -3.348 - - 369.54 650.653299 4-methyl-5-ethyl-3-heptanol C10H22O 158.284 8.5091 -2612.7 -0.0081 - - 372.65 616.213300 1-methyl-5-ethylnaphthalene C13H14 170.254 24.923 -4132.4 -5.2776 - - 407.15 766.553301 2-methyl-5-ethylnaphthalene C13H14 170.254 23.584 -4017.5 -4.8653 - - 406.15 766.553302 3-methyl-5-ethylnonane C12H26 170.338 26.256 -3619.4 -5.8581 - - 349.51 633.953303 2-methyl-5-ethylnonane C12H26 170.338 26.209 -3623.3 -5.8418 - - 350.22 635.313304 4-methyl-5-ethylnonane C12H26 170.338 26.117 -3631 -5.8094 - - 351.65 638.023305 5-methyl-5-ethylnonane C12H26 170.338 25.788 -3582 -5.7252 - - 350.53 641.563306 2-methyl-5-ethyloctane C11H24 156.312 25.09 -3395.9 -5.5312 - - 335.61 620.123307 4-methyl-5-ethyloctane C11H24 156.312 25 -3403.7 -5.4996 - - 337.03 622.873308 3-methyl-5-ethyloctane C11H24 156.312 25.18 -3388.1 -5.5632 - - 334.18 617.373309 3-methyl-5-ethylphenol C9H12O 136.194 27.084 -4143 -5.9355 - - 422.86 739.513310 2-methyl-5-ethylphenol C9H12O 136.194 27.46 -4109.3 -6.0654 - - 416.15 727.453311 3-methyl-5-ethylthiophene C7H10S 126.222 18.091 -2753.3 -3.3327 - - 364.49 641.793312 4-methyl-5-isopropyloctane C12H26 170.338 25.993 -3570.7 -5.7945 - - 347.79 636.163313 3-methyl-5-isopropyloctane C12H26 170.338 26.086 -3563.1 -5.8272 - - 346.36 633.443314 2-methyl-5-isopropyloctane C12H26 170.338 26.132 -3559.3 -5.8437 - - 345.65 632.083315 2-methyl-5-isopropylphenol C10H14O 150.221 27.106 -4138.8 -5.9507 - - 423.32 732.263316 3-methyl-5-isopropylphenol C10H14O 150.221 26.931 -4155.1 -5.89 - - 426.55 738.013317 2-methyl-5-nonanol C10H22O 158.284 8.5773 -2735.4 -0.0079 - - 386.38 634.393318 3-methyl-5-nonanol C10H22O 158.284 8.5773 -2735.4 -0.0079 - - 386.38 634.393319 5-methyl-5-nonanol C10H22O 158.284 8.5009 -2698.8 -0.0078 - - 385.34 637.323320 4-methyl-5-propyloctane C12H26 170.338 26.209 -3623.3 -5.8418 - - 350.22 635.313321 3-methyl-5-propyloctane C12H26 170.338 26.302 -3615.5 -5.8745 - - 348.8 632.63322 2-methyl-5-propyloctane C12H26 170.338 26.444 -3603.9 -5.9243 - - 346.65 628.543323 2-methyl-5-propylphenol C10H14O 150.221 27.265 -4215.4 -5.9736 - - 428.11 733.953324 3-methyl-5-propylphenol C10H14O 150.221 26.581 -4283 -5.7378 - - 441.19 756.973325 2-methyl-6-ethylnaphthalene C13H14 170.254 117.27 -7609.2 -40.107 1.8664E-02 -2.8127E-06 465.15 766.563326 1-methyl-6-ethylnaphthalene C13H14 170.254 27.338 -4362.5 -6.0166 - - 411.15 770.783327 2-methyl-6-ethylnonane C12H26 170.338 26.117 -3631 -5.8094 - - 351.65 638.023328 4-methyl-6-ethylnonane C12H26 170.338 26.209 -3623.3 -5.8418 - - 350.22 635.313329 3-methyl-6-ethylnonane C12H26 170.338 26.072 -3634.9 -5.7934 - - 352.37 639.373330 4-methyl-6-ethyloctane C11H24 156.312 25 -3403.7 -5.4996 - - 337.03 622.873331 3-methyl-6-ethyloctane C11H24 156.312 24.912 -3411.5 -5.4684 - - 338.45 625.613332 2-methyl-6-ethyloctane C11H24 156.312 24.912 -3411.5 -5.4684 - - 338.45 625.613333 3-methyl-6-ethylphenol C9H12O 136.194 27.624 -4095.2 -6.122 - - 413.33 722.373334 2-methyl-6-ethylphenol C9H12O 136.194 28.117 -4054.6 -6.2929 - - 405.09 707.553335 1-methyl-6-isopropylnaphthalene C14H16 184.281 2.6471 -2395.8 1.5633 - - 417.15 817.543336 2-methyl-6-propylphenol C10H14O 150.221 27.265 -4215.4 -5.9736 - - 428.11 733.953337 1-methyl-7-ethylnaphthalene C13H14 170.254 18.816 -3614.6 -3.3968 - - 403.15 767.963338 2-methyl-7-ethylnaphthalene C13H14 170.254 117.27 -7609.2 -40.107 1.8664E-02 -2.8127E-06 465.15 766.563339 2-methyl-7-ethylnonane C12H26 170.338 25.936 -3646.6 -5.7458 - - 354.51 643.433340 3-methyl-7-ethylnonane C12H26 170.338 26.026 -3638.8 -5.7774 - - 353.08 640.723341 4-methyl-7-ethylnonane C12H26 170.338 26.026 -3638.8 -5.7774 - - 353.08 640.723342 1-methyl-7-isopropylnaphthalene C14H16 184.281 27.875 -4459 -6.1771 - - 417.15 773.883343 2-methyl-8-ethylnaphthalene C13H14 170.254 23.584 -4017.5 -4.8653 - - 406.15 766.553344 1-methyl-8-ethylnaphthalene C13H14 170.254 18.872 -3645 -3.4105 - - 406.15 773.613345 2-methyl-8-isopropylnaphthalene C14H16 184.281 26.831 -4375.7 -5.855 - - 417.15 775.283346 N-methylacetamide C3H7NO 73.095 -13.306 -3046.4 11.431 -2.1324E-02 9.2790E-06 301.15 7183347 methylacetylene C3H4 40.065 49.739 -2329.8 -16.81 1.1084E-02 -9.6739E-13 170.45 402.393348 methylal C3H8O2 76.095 3.1192 -1884.8 3.8791 -1.6092E-02 1.1272E-05 168.35 480.63349 methylamine CH5N 31.058 30.537 -2207.4 -8.0919 -2.7828E-11 3.5234E-06 179.69 430.053350 N-methylaniline C7H9N 107.155 -7.2448 -2964.8 8.9163 -2.0616E-02 1.0451E-05 216.15 701.553351 2-methylbenzofuran C9H8O 132.162 59.045 -4650.9 -18.481 6.6104E-03 -3.8444E-13 290 6983352 1-methylbiphenyl C13H12 168.238 19.197 -3531.6 -3.5378 - - 475.68 775.83353 4-methylbiphenyl C13H12 168.238 19.519 -3676.1 -3.6091 - - 489.42 793.43354 3-methylbiphenyl C13H12 168.238 19.359 -3659.6 -3.5709 - - 491.41 8013355 3-methylbutanal C5H10O 86.134 20.061 -2528 -4.006 - - 289.92 544.623356 2-methylbutanal C5H10O 86.134 20.083 -2525.4 -4.014 - - 289.45 543.73


3357 2-methylbutanenitrile C5H9N 83.133 28.409 -3288.1 -6.6443 - - 319.48 585.83358 3-methylbutanenitrile C5H9N 83.133 28.514 -3334.7 -6.6661 - - 323.6 593.33359 3-methylbutanoic acid C5H10O2 102.133 3.7904 -3601.1 5.092 -1.8480E-02 9.4559E-06 243.85 6343360 2-methylbutyl acetate C7H14O2 130.187 28.31 -3398.3 -6.576 - - 331.21 5893361 1-methylbutyl acetate C7H14O2 130.187 28.172 -3334.9 -6.5473 - - 325.56 5793362 1-methylbutyl butanoate C9H18O2 158.241 30.088 -4018 -6.9143 - - 370.28 6103363 3-methylbutyl butanoate C9H18O2 158.241 13.551 -2690.8 -1.7774 - - 341.83 6193364 2-methylbutyl butanoate C9H18O2 158.241 29.07 -3806.6 -6.6923 - - 364.23 6203365 2-methylbutyl formate C6H12O2 116.16 27.88 -3187.5 -6.5137 - - 314.52 5773366 1-methylbutyl formate C6H12O2 116.16 28.003 -3210.3 -6.5388 - - 315.05 5743367 1-methylbutyl propanoate C8H16O2 144.214 29.938 -3878.9 -6.9017 - - 358.01 5973368 2-methylbutyl propanoate C8H16O2 144.214 29.152 -3732 -6.7308 - - 355.12 6093369 2-methylbutylamine C5H13N 87.165 28.093 -3058.1 -6.5911 - - 296.16 542.63370 3-methylbutylamine C5H13N 87.165 28.124 -3071.3 -6.5979 - - 297.36 544.93371 1-methylbutylamine C5H13N 87.165 27.878 -3010.5 -6.5362 - - 292.89 534.93372 methyl-butylamine C5H13N 87.165 28.013 -3028.9 -6.5655 - - 292.91 531.83373 2-methylbutyric acid C5H10O2 102.133 15.135 -3784.8 0.1756 -1.2814E-02 7.1577E-06 193 6433374 1-methyl-cis-2-ethylcyclohexane C9H18 126.242 19.836 -2805.8 -3.9575 - - 321.01 632.033375 1-methyl-cis-2-ethylcyclopentane C8H16 112.215 17.768 -2493.7 -3.3311 - - 291.34 597.343376 1-methyl-cis-2-ethylcyclopropane C6H12 84.161 16.226 -2042.7 -2.8991 - - 287.86 518.533377 5-methyl-cis-2-heptene C8H16 112.215 17.522 -2441.3 -3.2403 - - 284.93 569.313378 4-methyl-cis-2-heptene C8H16 112.215 17.952 -2445.2 -3.3833 - - 282.33 563.493379 6-methyl-cis-2-heptene C8H16 112.215 17.631 -2442.4 -3.2763 - - 284.28 567.853380 3-methyl-cis-2-heptene C8H16 112.215 16.941 -2429.7 -3.0466 - - 287.53 574.353381 4-methyl-cis-2-hexene C7H14 98.188 18.014 -2268.3 -3.4523 - - 261.72 534.043382 3-methyl-cis-2-hexene C7H14 98.188 16.698 -2254.2 -3.0098 - - 268.82 549.513383 5-methyl-cis-2-hexene C7H14 98.188 17.666 -2266.1 -3.3352 - - 263.79 538.783384 1-methyl-cis-2-isopropylcyclopentane C9H18 126.242 18.295 -2644 -3.4811 - - 328.07 619.023385 3-methyl-cis-2-pentene C6H12 84.161 29.456 -2524.3 -7.689 -4.0644E-11 2.6159E-06 138.31 5153386 4-methyl-cis-2-pentene C6H12 84.161 33.837 -2588.7 -9.3331 -9.8033E-11 3.6761E-06 138.3 4993387 1-methyl-cis-2-propylcyclopentane C9H18 126.242 18.592 -2713 -3.5518 - - 332.59 620.883388 1-methyl-cis-3-ethylcyclohexane C9H18 126.242 18.655 -2672.4 -3.5925 - - 314.12 620.13389 1-methyl-cis-3-ethylcyclopentane C8H16 112.215 17.803 -2454.5 -3.3501 - - 286.34 586.993390 5-methyl-cis-3-heptene C8H16 112.215 18.175 -2447.4 -3.4576 - - 281.04 560.583391 2-methyl-cis-3-heptene C8H16 112.215 18.175 -2447.4 -3.4576 - - 281.04 560.583392 4-methyl-cis-3-heptene C8H16 112.215 16.941 -2429.7 -3.0466 - - 287.53 574.353393 3-methyl-cis-3-heptene C8H16 112.215 17.047 -2430.7 -3.0817 - - 286.88 572.893394 6-methyl-cis-3-heptene C8H16 112.215 17.85 -2444.6 -3.3491 - - 282.99 564.943395 2-methyl-cis-3-hexene C7H14 98.188 18.045 -2268.4 -3.4628 - - 261.52 533.583396 3-methyl-cis-3-hexene C7H14 98.188 19.269 -2404.4 -3.8436 - - 269.3 546.753397 1-methyl-cis-3-isopropylcyclopentane C9H18 126.242 18.219 -2602.6 -3.4637 - - 323.36 610.23398 1-methyl-cis-3-propylcyclopentane C9H18 126.242 18.534 -2680.9 -3.5387 - - 328.99 614.23399 1-methyl-cis-4-ethylcyclohexane C9H18 126.242 23.06 -3001.2 -4.987 - - 319.47 624.523400 1-methyl-cis-decahydronaphthalene C11H20 152.28 18.632 -3261.7 -3.4769 - - 437.91 752.513401 2-methyl-cis-decahydronaphthalene C11H20 152.28 18.387 -3078 -3.4257 - - 414.93 713.143402 4a-methyl-cis-decahydronaphthalene C11H20 152.28 18.377 -3071.2 -3.4237 - - 414.07 711.693403 methylcyclobutane C5H10 70.134 15.397 -1783.8 -2.6742 - - 256.5 477.753404 methylcyclohexane C7H14 98.188 38.096 -3073.8 -10.684 -5.1766E-11 3.5282E-06 146.58 572.193405 trans -2-methylcyclohexanol C7H14O 114.188 33.933 -3742.1 -8.6881 1.0473E-09 2.1842E-06 269.15 6163406 trans -4-methylcyclohexanol C7H14O 114.188 -77.532 -2067.9 40.418 -6.1911E-02 2.8176E-05 327.15 6223407 cis -4-methylcyclohexanol C7H14O 114.188 -111.87 -1598.9 55.87 -8.3457E-02 3.8048E-05 325.15 6223408 trans -3-methylcyclohexanol C7H14O 114.188 6.7678 -3584.7 3.5943 -1.5274E-02 7.5766E-06 272.65 6173409 cis -3-methylcyclohexanol C7H14O 114.188 14.181 -3718.4 0.2715 -1.0466E-02 5.2141E-06 267.65 6183410 1-methylcyclohexanol C7H14O 114.188 -47.696 -2440.7 27.425 -4.6818E-02 2.2498E-05 299.15 6033411 cis -2-methylcyclohexanol C7H14O 114.188 15.155 -2888.5 -2.1508 - - 280.15 6143412 1-methylcyclohexene C7H12 96.172 17.48 -2371.5 -3.2568 - - 298.6 590.943413 3-methylcyclohexene C7H12 96.172 17.369 -2317.8 -3.2306 - - 292.45 578.883414 4-methylcyclohexene C7H12 96.172 17.373 -2319.7 -3.2315 - - 292.66 579.33415 N-methylcyclohexylamine C7H15N 113.203 -13.217 -2398.6 11.171 -2.2656E-02 1.1306E-05 264.65 6223416 methylcyclopentadiene C6H8 80.13 9.7525 -2133.7 0.6939 -9.3574E-03 6.4104E-06 150 5413417 methylcyclopentane C6H12 84.161 32.477 -2643.4 -8.7933 2.0749E-11 3.2158E-06 130.73 532.793418 3-methylcyclopentene C6H10 82.145 9.0949 -1632 -0.5752 - - 263.15 535.713419 1-methylcyclopentene C6H10 82.145 30.884 -2621.9 -8.2001 1.5229E-04 2.5331E-06 268.15 541.993420 4-methylcyclopentene C6H10 82.145 52.157 -3106.2 -17.205 1.0261E-02 -1.6256E-06 271.15 543.753421 methylcyclopropane C4H8 56.108 14.796 -1589.6 -2.5073 - - 231.45 437.133422 4-methyldecane C11H24 156.312 24.955 -3478.6 -5.4544 - - 343.68 629.993423 2-methyldecane C11H24 156.312 24.899 -3483.8 -5.4348 - - 344.6 631.763424 3-methyldecane C11H24 156.312 24.865 -3487 -5.4226 - - 345.18 632.863425 5-methyldecane C11H24 156.312 25.037 -3471 -5.4835 - - 342.32 627.43426 methyldecylamine C11H25N 171.327 9.6479 -3379.2 0 - - 403.46 549.353427 methyldiethylamine C5H13N 87.165 27.036 -2728 -6.3672 - - 270.96 507.563428 methyldiisopropylamine C7H17N 115.219 27.481 -3084.8 -6.4164 - - 307.14 561.823429 2-methyldiphenylmethane C14H14 182.265 19.744 -3742 -3.6834 - - 498.51 784.15


3430 3-methyldiphenylmethane C14H14 182.265 19.734 -3732.9 -3.6813 - - 497.37 782.373431 4-methyldiphenylmethane C14H14 182.265 19.756 -3752.5 -3.6857 - - 499.83 786.223432 methyldipropylamine C7H17N 115.219 27.793 -3156.5 -6.4763 - - 310.07 556.463433 methyldocosylamine C23H49N 339.649 8.8486 -3969.5 0 - - 573.53 815.113434 2-methyldodecane C13H28 184.365 27.344 -3996.4 -6.1129 - - 377.26 668.023435 3-methyldodecane C13H28 184.365 27.307 -3999.5 -6.1001 - - 377.83 669.093436 methyldodecylamine C13H29N 199.38 9.2266 -3389.6 0 - - 432.24 696.83437 methyldotriacontylamine C33H69N 479.918 8.9459 -4555.8 0 - - 650.92 949.83438 methyleicosylamine C21H45N 311.595 8.8333 -3828.4 0 - - 557.07 791.583439 2-methylenebutanoic acid C5H8O2 100.117 38.576 -4524.5 -9.6794 - - 349.04 673.923440 methylethanolamine C3H9NO 75.111 -11.044 -3108.1 11.331 -2.5709E-02 1.2719E-05 268.65 6303441 methylethylamine C3H9N 59.111 26.877 -2508.6 -6.3777 - - 247.55 4753442 methylethylbutylamine C7H17N 115.219 27.854 -3182.8 -6.4895 - - 312.41 560.633443 methylethylisobutylamine C7H17N 115.219 27.503 -3065.9 -6.4177 - - 303.73 550.323444 methylethylisopropylamine C6H15N 101.192 27.33 -2929.4 -6.4078 - - 291.07 538.623445 methylethylpropylamine C6H15N 101.192 27.451 -2953.4 -6.4293 - - 291.64 534.363446 methylethyl-sec-butylamine C7H17N 115.219 27.415 -3029.9 -6.3987 - - 300.51 544.533447 methylethyl-tert-butylamine C7H17N 115.219 27.283 -3037.8 -6.377 - - 304.83 563.233448 N-methylformamide C2H5NO 59.068 0.9176 -3218.4 5.1705 -1.3637E-02 6.2034E-06 269.35 7213449 2-methylfuran C5H6O 82.102 16.172 -2082.5 -2.8184 - - 253.31 5273450 3-methylfuran C5H6O 82.102 21.796 -2428.6 -4.6421 - - 268.58 528.63451 methylglutaronitrile C6H8N2 108.144 14.667 -4555.8 0.602 -1.2402E-02 5.9533E-06 228.15 7423452 methylheneicosylamine C22H47N 325.622 8.8413 -3899.1 0 - - 565.46 803.023453 methylhentriacontylamine C32H67N 465.891 8.949 -4509.6 0 - - 648.18 932.923454 methylheptacosylamine C28H59N 409.783 8.9167 -4292.5 0 - - 600.58 875.43455 2-methylheptadecane C18H38 254.5 32.757 -5141.3 -7.6212 - - 443.93 739.333456 3-methylheptadecane C18H38 254.5 32.705 -5145 -7.6035 - - 444.66 740.593457 methylheptadecylamine C18H39N 269.515 8.7931 -3589.6 0 - - 492.76 755.13458 2-methylheptane C8H18 114.231 37.693 -3261.1 -10.391 -1.0524E-12 3.0560E-06 164.16 559.643459 4-methylheptane C8H18 114.231 40.208 -3366.1 -11.279 -8.7855E-11 3.4055E-06 152.2 561.743460 3-methylheptane C8H18 114.231 52.883 -3623.1 -16.804 7.1828E-03 7.4077E-14 152.6 563.673461 methylheptatriacontylamine C38H79N 550.052 8.9785 -4781.5 0 - - 652.11 1043.53462 methylheptylamine C8H19N 129.246 29.033 -3692.9 -6.7093 - - 352.99 609.83463 methylhexacosylamine C27H57N 395.757 8.9025 -4234.1 0 - - 597.02 863.263464 2-methylhexadecane C17H36 240.473 31.8 -4933.7 -7.3532 - - 432.02 726.233465 3-methylhexadecane C17H36 240.473 31.749 -4937.5 -7.3358 - - 432.74 727.53466 methylhexadecylamine C17H37N 255.488 8.7346 -3478 0 - - 481.92 7453467 3-methylhexane C7H16 100.204 35.254 -2931 -9.6667 -5.2026E-11 3.2107E-06 153.75 535.253468 2-methylhexane C7H16 100.204 54.108 -3378.5 -17.547 8.2594E-03 -3.4967E-14 154.9 530.373469 methylhexatriacontylamine C37H77N 536.025 8.9656 -4741 0 - - 654.07 1024.13470 methylhexylamine C7H17N 115.219 28.718 -3480.6 -6.666 - - 334.16 586.83471 1-methylindene C10H10 130.189 -25.15 -2159.3 15.324 -2.2019E-02 9.0801E-06 350 7033472 2-methylindene C10H10 130.189 -28.257 -1958.6 16.553 -2.3305E-02 9.7151E-06 353.15 6843473 methylisobutylamine C5H13N 87.165 27.44 -2860.9 -6.4415 - - 280.68 515.23474 methylisopropylamine C4H11N 73.138 28.659 -2984.9 -6.7196 - - 277.22 487.63475 2-methylnaphthalene C11H10 142.2 56.205 -5256.3 -16.195 8.1583E-11 3.0253E-06 307.73 7613476 1-methylnaphthalene C11H10 142.2 29.89 -3953.5 -7.2253 2.1109E-11 8.9552E-07 242.67 772.043477 methylnonacosylamine C30H63N 437.837 8.9289 -4403.9 0 - - 607.16 903.523478 3-methylnonadecane C20H42 282.553 34.361 -5503.3 -8.0732 - - 465.51 764.463479 2-methylnonadecane C20H42 282.553 34.415 -5499.7 -8.0914 - - 464.78 763.213480 methylnonadecylamine C20H43N 297.568 8.8216 -3755.5 0 - - 513.26 773.43481 3-methylnonane C10H22 142.285 64.652 -4564.4 -20.802 8.1382E-03 -3.4025E-14 188.35 6133482 2-methylnonane C10H22 142.285 56.813 -4602.2 -16.769 -1.5533E-10 4.4072E-06 198.5 6103483 4-methylnonane C10H22 142.285 12.449 -3091.8 0.421 -1.1259E-02 6.7772E-06 174.45 6103484 5-methylnonane C10H22 142.285 3.7845 -3221.7 5.2149 -2.2500E-02 1.3173E-05 185.45 6103485 methylnonatriacontylamine C40H83N 578.106 8.985 -4859.8 0 - - 648.67 1089.53486 methylnonylamine C10H23N 157.3 29.587 -4090.3 -6.783 - - 387.58 530.153487 methyloctacosylamine C29H61N 423.81 8.9234 -4351.6 0 - - 604.53 889.633488 3-methyloctadecane C19H40 268.527 33.579 -5334.4 -7.85 - - 455.59 752.93489 2-methyloctadecane C19H40 268.527 33.632 -5330.8 -7.868 - - 454.86 751.643490 methyloctadecylamine C19H41N 283.542 8.8011 -3671.5 0 - - 503.71 764.53491 2-methyloctane C9H20 128.258 6.0191 -2857.9 3.4068 -1.6572E-02 9.8047E-06 192.78 586.753492 3-methyloctane C9H20 128.258 9.8147 -2960.9 1.9061 -1.5675E-02 9.7961E-06 165.55 590.153493 4-methyloctane C9H20 128.258 11.201 -2946.7 1.2133 -1.4423E-02 9.1770E-06 159.95 587.653494 methyloctatriacontylamine C39H81N 564.079 8.9907 -4827.7 0 - - 650.58 1065.73495 methyloctylamine C9H21N 143.273 29.321 -3896.5 -6.7478 - - 370.83 509.853496 methylpentacosylamine C26H55N 381.73 8.89 -4171.3 0 - - 592.18 850.73497 3-methylpentadecane C16H34 226.446 30.94 -4733.3 -7.1174 - - 420.02 713.563498 2-methylpentadecane C16H34 226.446 30.96 -4731.8 -7.1243 - - 419.73 713.053499 methylpentadecylamine C16H35N 241.461 8.6875 -3368.7 0 - - 470.34 734.33500 4-methylpentanal C6H12O 100.161 21.097 -2802.3 -4.2841 - - 314.06 576.343501 3-methylpentanal C6H12O 100.161 21.097 -2802.3 -4.2841 - - 314.06 576.343502 2-methylpentanal C6H12O 100.161 21.285 -2780.7 -4.3522 - - 310.19 569.05


3503 3-methylpentane C6H14 86.177 35.285 -2677.3 -9.8546 2.2352E-11 4.0277E-06 110.25 504.433504 2-methylpentane C6H14 86.177 30.748 -2488.8 -8.2295 -2.3723E-11 3.2402E-06 119.55 497.53505 4-methylpentanenitrile C6H11N 97.16 28.8 -3546.5 -6.6967 - - 342.78 615.533506 2-methylpentanenitrile C6H11N 97.16 28.666 -3482.5 -6.6695 - - 337.12 605.443507 3-methylpentanenitrile C6H11N 97.16 28.781 -3537.4 -6.6929 - - 341.97 614.093508 methylpentatriacontylamine C36H75N 521.999 8.9671 -4693.5 0 - - 653.08 1002.33509 methylpentylamine C6H15N 101.192 28.373 -3258.2 -6.6171 - - 314.13 5613510 methyl-propylamine C4H11N 73.138 27.555 -2780.3 -6.4924 - - 270.17 5003511 methylpropylisopropylamine C7H17N 115.219 27.629 -3118.5 -6.4447 - - 308.44 558.793512 4-methylpyridine C6H7N 93.129 -18.908 -2052 13.08 -2.2709E-02 1.0877E-05 276.73 646.153513 3-methylpyridine C6H7N 93.129 35.268 -3434.6 -9.3555 -1.3286E-10 2.0641E-06 255.01 6453514 2-methylpyridine C6H7N 93.129 34.373 -3282.5 -9.0927 -3.6324E-10 2.1425E-06 206.44 6213515 N-methylpyrrole C5H7N 81.118 36.274 -3273.4 -9.7612 -2.8918E-10 2.2419E-06 216.91 6103516 N-methylpyrrolidine C5H11N 85.149 4.2451 -2009 2.9553 -1.1618E-02 7.2587E-06 183.15 5503517 7-methylquinoline C10H9N 143.188 23.185 -3941.4 -4.7266 - - 407.51 778.953518 4-methylquinoline C10H9N 143.188 24.851 -4141.9 -5.2292 - - 414.77 790.593519 8-methylquinoline C10H9N 143.188 21.096 -3696.2 -4.0936 - - 398.52 764.563520 2-methylquinoline C10H9N 143.188 -14.359 -4401.4 14.558 -3.4414E-02 1.4987E-05 272.15 7733521 6-methylquinoline C10H9N 143.188 19.415 -3667.6 -3.5592 - - 410.33 789.753522 5-methylquinoline C10H9N 143.188 31.514 -4672 -7.2868 - - 431.01 782.283523 3-methylquinoline C10H9N 143.188 18.97 -3545.9 -3.4336 - - 400.27 770.993524 methyl-sec-butylamine C5H13N 87.165 27.584 -2883.5 -6.4819 - - 282.01 519.93525 p -methylstyrene C9H10 118.178 50.651 -4062.8 -15.524 5.5381E-03 -1.1313E-13 239.02 6653526 o -methylstyrene C9H10 118.178 36.841 -3726.9 -9.7997 1.4115E-10 1.9658E-06 204.58 6593527 m -methylstyrene C9H10 118.178 11.696 -2991.2 0.3333 -8.8935E-03 4.9793E-06 186.81 6573528 methyl-tert-butylamine C5H13N 87.165 27.292 -2810.6 -6.4158 - - 277.09 513.23529 methyltetracosylamine C25H53N 367.703 8.8851 -4107.9 0 - - 586.06 837.693530 2-methyltetradecane C15H32 212.419 29.67 -4484.4 -6.7591 - - 406.32 698.983531 3-methyltetradecane C15H32 212.419 29.617 -4488.7 -6.7408 - - 407.11 700.413532 methyltetradecylamine C15H33N 227.434 8.8495 -3379.2 0 - - 458.89 722.73533 3-methyltetrahydrofuran C5H10O 86.134 18.743 -2667.4 -3.5864 - - 322.57 639.013534 2-methyltetrahydrofuran C5H10O 86.134 15.349 -2102.3 -2.5582 - - 263.44 5373535 methyltetratriacontylamine C35H73N 507.972 8.9551 -4647.7 0 - - 653.36 984.443536 2-methylthiacyclohexane C6H12S 116.227 17.141 -2614.6 -3.0901 - - 309.63 660.593537 4-methylthiacyclohexane C6H12S 116.227 17.301 -2659.4 -3.1349 - - 313.82 669.273538 3-methylthiacyclohexane C6H12S 116.227 17.182 -2647.2 -3.0981 - - 313.28 668.343539 2-methylthiacyclopentane C5H10S 102.2 18.214 -2573 -3.4471 - - 295.87 6373540 3-methylthiacyclopentane C5H10S 102.2 18.315 -2615.7 -3.4722 - - 300.21 646.23541 2-methylthiacyclopropane C3H6S 74.147 16.17 -2105.2 -2.846 - - 294.78 561.13542 3-methylthiophene C5H6S 98.169 55.112 -3670.3 -17.715 8.0917E-03 -3.7915E-07 284.15 6153543 2-methylthiophene C5H6S 98.169 62.094 -3847 -20.54 1.0500E-02 -1.1254E-06 282.15 6103544 p -methylthiophenol C7H8S 124.207 16.559 -2908.8 -2.7948 - - 343.36 716.033545 m -methylthiophenol C7H8S 124.207 17.96 -3019.3 -3.2322 - - 344.72 716.343546 o -methylthiophenol C7H8S 124.207 17 -2939 -2.9332 - - 343.23 714.963547 1-methyl-trans-2-ethylcyclohexane C9H18 126.242 19.894 -2782.4 -3.9815 - - 317.77 625.553548 1-methyl-trans-2-ethylcyclopentane C8H16 112.215 17.379 -2426.9 -3.2145 - - 286.09 587.143549 1-methyl-trans-2-ethylcyclopropane C6H12 84.161 16.095 -1986.8 -2.8665 - - 280.76 505.83550 3-methyl-trans-2-heptene C8H16 112.215 16.941 -2429.7 -3.0466 - - 287.53 574.353551 4-methyl-trans-2-heptene C8H16 112.215 17.952 -2445.2 -3.3833 - - 282.33 563.493552 5-methyl-trans-2-heptene C8H16 112.215 17.522 -2441.3 -3.2403 - - 284.93 569.313553 6-methyl-trans-2-heptene C8H16 112.215 17.631 -2442.4 -3.2763 - - 284.28 567.853554 3-methyl-trans-2-hexene C7H14 98.188 16.913 -2255.5 -3.0819 - - 267.47 546.423555 5-methyl-trans-2-hexene C7H14 98.188 17.813 -2266.8 -3.3846 - - 262.89 536.723556 4-methyl-trans-2-hexene C7H14 98.188 17.878 -2267.5 -3.4064 - - 262.53 535.93557 1-methyl-trans-2-isopropylcyclopentane C9H18 126.242 18.206 -2595.7 -3.4608 - - 322.57 608.733558 3-methyl-trans-2-pentene C6H12 84.161 -2.3218 -1968.7 6.3933 -1.9584E-02 1.2261E-05 250.15 5213559 4-methyl-trans-2-pentene C6H12 84.161 33.441 -2598.3 -9.1711 -1.1438E-10 3.5389E-06 132.35 5013560 1-methyl-trans-2-propylcyclopentane C9H18 126.242 18.513 -2669.5 -3.534 - - 327.71 611.823561 1-methyl-trans-3-ethylcyclohexane C9H18 126.242 20.522 -2822.3 -4.1817 - - 317.7 624.523562 1-methyl-trans-3-ethylcyclopentane C8H16 112.215 16.887 -2393.6 -3.0569 - - 285.63 586.993563 4-methyl-trans-3-heptene C8H16 112.215 16.941 -2429.7 -3.0466 - - 287.53 574.353564 6-methyl-trans-3-heptene C8H16 112.215 16.967 -2387.2 -3.0652 - - 282.35 564.943565 5-methyl-trans-3-heptene C8H16 112.215 18.175 -2447.4 -3.4576 - - 281.04 560.583566 3-methyl-trans-3-heptene C8H16 112.215 17.047 -2430.7 -3.0817 - - 286.88 572.893567 2-methyl-trans-3-heptene C8H16 112.215 18.753 -2484.7 -3.6434 - - 281.44 560.583568 2-methyl-trans-3-hexene C7H14 98.188 18.06 -2268.6 -3.4676 - - 261.46 533.443569 3-methyl-trans-3-hexene C7H14 98.188 18.395 -2338.3 -3.5633 - - 267.34 543.993570 1-methyl-trans-3-isopropylcyclopentane C9H18 126.242 18.219 -2602.6 -3.4637 - - 323.36 610.23571 1-methyl-trans-3-propylcyclopentane C9H18 126.242 18.534 -2680.9 -3.5387 - - 328.99 614.23572 1-methyl-trans-4-ethylcyclohexane C9H18 126.242 14.131 -2355.5 -2.1556 - - 310.64 620.13573 1-methyl-trans-decahydronaphthalene C11H20 152.28 18.561 -3207.3 -3.4623 - - 431.1 740.843574 4a-methyl-trans-decahydronaphthalene C11H20 152.28 18.281 -3003.2 -3.4033 - - 405.56 697.113575 2-methyl-trans-decahydronaphthalene C11H20 152.28 18.31 -3023.6 -3.4095 - - 408.12 701.48


3576 methyltriacontylamine C31H65N 451.864 8.9412 -4461.3 0 - - 645.9 918.353577 methyltricosylamine C24H51N 353.676 8.8613 -4037.7 0 - - 580.41 826.653578 2-methyltridecane C14H30 198.392 28.525 -4244.3 -6.4406 - - 392.23 684.083579 3-methyltridecane C14H30 198.392 28.487 -4247.4 -6.4276 - - 392.81 685.133580 methyltridecylamine C14H31N 213.407 9.042 -3389.6 0 - - 445.42 710.23581 methyltritriacontylamine C34H71N 493.945 8.9387 -4592.8 0 - - 652.36 966.533582 5-methylundecane C12H26 170.338 26.061 -3707.8 -5.7608 - - 358.39 645.323583 6-methylundecane C12H26 170.338 26.061 -3707.8 -5.7608 - - 358.39 645.323584 4-methylundecane C12H26 170.338 25.928 -3719.7 -5.7144 - - 360.54 649.363585 3-methylundecane C12H26 170.338 25.885 -3723.7 -5.699 - - 361.26 650.713586 2-methylundecane C12H26 170.338 25.885 -3723.7 -5.699 - - 361.26 650.713587 methylundecylamine C12H27N 185.353 9.415 -3379.2 0 - - 418.12 567.153588 monoethanolamine C2H7NO 61.084 72.912 -5859.5 -21.914 -7.1511E-10 5.9841E-06 283.65 6383589 morpholine C4H9NO 87.122 23.411 -2891.2 -5.1633 -1.9719E-09 7.3526E-07 270.05 6183590 naphthalene C10H8 128.174 34.916 -3935.7 -9.0648 -2.0672E-09 1.5550E-06 353.43 748.353591 neopentane C5H12 72.15 26.666 -1930.7 -7.0448 7.4104E-09 3.9463E-06 256.58 433.783592 neopentyl acetate C7H14O2 130.187 27.624 -3215.8 -6.425 - - 319.94 5773593 neopentyl glycol C5H12O2 104.149 103.24 -8473 -31.418 -5.8384E-07 6.4629E-06 400 6433594 1-nitro-2,2-dimethylbutane C6H13NO2 131.175 29.378 -3728.5 -6.8281 - - 355.73 638.113595 1-nitro-2,2-dimethylpropane C5H11NO2 117.148 28.685 -3500.7 -6.6772 - - 339.61 6143596 2-nitro-2,3-dimethylbutane C6H13NO2 131.175 29.233 -3697.3 -6.8001 - - 355.04 642.933597 1-nitro-2,3-dimethylbutane C6H13NO2 131.175 29.689 -3831.1 -6.8912 - - 362.2 643.563598 1-nitro-2-ethylbutane C6H13NO2 131.175 29.771 -3825.4 -6.9076 - - 359.53 633.093599 1-nitro-2-methylbutane C5H11NO2 117.148 29.215 -3658.6 -6.794 - - 349.96 6283600 2-nitro-2-methylbutane C5H11NO2 117.148 28.786 -3507.6 -6.7061 - - 339.26 6153601 1-nitro-2-methylpentane C6H13NO2 131.175 29.789 -3834.8 -6.9112 - - 360.35 634.513602 2-nitro-2-methylpentane C6H13NO2 131.175 29.447 -3764.2 -6.8419 - - 358.85 643.673603 3-nitro-2-methylpentane C6H13NO2 131.175 29.578 -3773.6 -6.8691 - - 357.21 634.743604 1-nitro-2-methylpropane C4H9NO2 103.121 28.947 -3469.4 -6.7626 - - 333.3 6093605 2-nitro-2-methylpropane C4H9NO2 103.121 28.481 -3302.4 -6.667 - - 320.79 5923606 2-nitro-3,3-dimethylbutane C6H13NO2 131.175 29.124 -3642.2 -6.7783 - - 350.19 634.213607 1-nitro-3,3-dimethylbutane C6H13NO2 131.175 29.429 -3754.9 -6.8383 - - 358.04 642.233608 2-nitro-3-methylbutane C5H11NO2 117.148 28.925 -3541 -6.7349 - - 340.72 6143609 1-nitro-3-methylbutane C5H11NO2 117.148 29.258 -3676 -6.8028 - - 351.32 6303610 3-nitro-3-methylpentane C6H13NO2 131.175 29.393 -3736.4 -6.8312 - - 356.42 639.343611 2-nitro-3-methylpentane C6H13NO2 131.175 29.58 -3775 -6.8697 - - 357.33 634.963612 1-nitro-3-methylpentane C6H13NO2 131.175 29.789 -3834.8 -6.9112 - - 360.35 634.513613 1-nitro-4-methyl pentane C6H13NO2 131.175 29.789 -3834.8 -6.9112 - - 360.35 634.513614 2-nitro-4-methylpentane C6H13NO2 131.175 29.578 -3773.6 -6.8691 - - 357.21 634.743615 p -nitroaniline C6H6N2O2 138.126 17.521 -4352.3 -2.6917 - - 420.65 8513616 m -nitroaniline C6H6N2O2 138.126 16.802 -4027.2 -2.5214 - - 387.15 8153617 o -nitroaniline C6H6N2O2 138.126 16.062 -3831.2 -2.2991 - - 344.65 7843618 o -nitroanisole C7H7NO3 153.138 3.7708 -4187.1 4.6593 -1.4263E-02 6.0583E-06 283.6 7823619 nitrobenzene C6H5NO2 123.112 -54.494 -2112.3 29.321 -4.4839E-02 2.0162E-05 278.91 7193620 3-nitrobenzotrifluoride C7H4F3NO2 191.11 92.412 -6051.5 -30.845 1.2137E-02 -1.1882E-13 272 6673621 1-nitrobutane C4H9NO2 103.121 671.74 -20216 -270.69 2.4868E-01 -8.5859E-05 359.15 6243622 2-nitrobutane C4H9NO2 103.121 105.24 -4826.7 -39.22 3.3350E-02 -1.0807E-05 348.15 6153623 1-nitrodecane C10H21NO2 187.283 31.136 -4785.1 -7.0946 - - 438.32 716.973624 1-nitrododecane C12H25NO2 215.336 31.468 -5099.7 -7.1273 - - 464.29 740.643625 1-nitroeicosane C20H41NO2 327.551 31.154 -5798.3 -6.9337 - - 540.42 821.13626 nitroethane C2H5NO2 75.067 2.2734 -2390.1 4.2953 -1.4564E-02 8.7219E-06 183.63 5933627 nitroglycerine C3H5N3O9 227.088 44.788 -6189.8 -11.062 - - 286.15 6803628 1-nitroheptadecane C17H35NO2 285.471 31.688 -5668.9 -7.0934 - - 517.13 792.113629 1-nitroheptane C7H15NO2 145.202 30.53 -4253.8 -7.0343 - - 394.04 675.33630 1-nitrohexadecane C16H33NO2 271.444 31.737 -5583.9 -7.1193 - - 507.73 7823631 3-nitrohexane C6H13NO2 131.175 29.846 -3864.5 -6.9226 - - 362.91 6393632 2-nitrohexane C6H13NO2 131.175 29.846 -3864.5 -6.9226 - - 362.91 6393633 1-nitrohexane C6H13NO2 131.175 30.319 -4065.1 -7.0164 - - 377.87 659.323634 nitromethane CH3NO2 61.041 35.837 -3097.9 -9.7786 -4.3921E-10 3.4336E-06 244.6 588.153635 1-nitrononadecane C19H39NO2 313.524 31.39 -5768.2 -6.9998 - - 532.7 810.43636 1-nitrononane C9H19NO2 173.256 30.94 -4612.6 -7.0739 - - 424.08 703.73637 1-nitrooctadecane C18H37NO2 299.498 31.574 -5730.9 -7.0539 - - 525.46 801.563638 1-nitrooctane C8H17NO2 159.229 30.747 -4441.4 -7.0553 - - 409.86 690.753639 1-nitropentadecane C15H31NO2 257.417 31.738 -5487.2 -7.135 - - 498.12 772.463640 3-nitropentane C5H11NO2 117.148 28.941 -3558.2 -6.7305 - - 341.77 6113641 2-nitropentane C5H11NO2 117.148 28.941 -3558.2 -6.7305 - - 341.77 6113642 1-nitropentane C5H11NO2 117.148 30.1 -3867.6 -6.9997 - - 360.63 641.433643 1-nitropropane C3H7NO2 89.094 2.0216 -2596 4.8178 -1.7338E-02 1.0562E-05 169.16 6053644 2-nitropropane C3H7NO2 89.094 1.2047 -2353.3 4.6729 -1.4843E-02 8.8798E-06 181.83 5943645 1-nitrotetradecane C14H29NO2 243.39 31.687 -5371.3 -7.1401 - - 487.51 762.23646 m -nitrotoluene C7H7NO2 137.138 12.117 -2768.4 -1.4768 4.6539E-04 -1.8362E-14 289.2 7343647 o -nitrotoluene C7H7NO2 137.138 7.8266 -2990.8 1.1064 -4.9168E-03 2.2375E-06 269.98 7203648 p -nitrotoluene C7H7NO2 137.138 9.9641 -2654.9 -0.8018 5.3926E-04 -4.1090E-14 324.75 736


3649 1-nitrotridecane C13H27NO2 229.363 31.59 -5238.2 -7.1362 - - 475.95 751.183650 1-nitroundecane C11H23NO2 201.309 31.314 -4948.1 -7.1129 - - 451.73 729.263651 nonacosane C29H60 408.795 76.482 -10164 -20.803 - - 455.9 877.443652 1-nonacosene C29H58 406.78 74.468 -9986.3 -20.182 - - 459.37 875.483653 nonacosylamine C29H61N 423.81 8.7251 -4384.1 0 - - 628.43 926.613654 nonacosylbenzene C35H64 484.893 96.592 -12742 -26.72 - - 500.22 951.233655 nonacosylcyclohexane C35H70 490.941 96.204 -12662 -26.63 - - 499.78 958.183656 nonacosylcyclopentane C34H68 476.914 28.675 -5231.9 -6.5644 - - 576.54 945.423657 1-nonacosyne C29H56 404.764 128.8 -15601 -36.458 - - 581.02 870.243658 nonadecanal C19H38O 282.51 29.867 -5336.1 -6.5924 - - 475.72 774.213659 nonadecane C19H40 268.527 76.765 -7720.5 -22.376 6.5102E-11 3.1141E-06 305.33 755.933660 1,4-nonadecanediol C19H40O2 300.525 8.8104 -4205.3 -0.0057 - - 592.66 870.973661 1,3-nonadecanediol C19H40O2 300.525 8.8113 -4081.2 -0.006 - - 557.71 845.253662 1,2-nonadecanediol C19H40O2 300.525 8.8112 -4016.1 -0.006 - - 565.99 831.783663 nonadecanenitrile C19H37N 279.51 29.221 -5423.1 -6.3893 - - 561.79 801.623664 1-nonadecanethiol C19H40S 300.593 5.7906 -6170.1 6.0897 -2.1963E-02 8.9263E-06 492.15 805.293665 2-nonadecanethiol C19H40S 300.593 34.426 -5843.6 -7.9847 - - 518.39 7953666 nonadecanoic acid C19H38O2 298.51 69.644 -9760.7 -18.43 - - 341.23 8103667 1-nonadecanol C19H40O 284.526 3144.6 -121620 -1198.1 7.5841E-01 -1.8279E-04 547.15 775.33668 2-nonadecanol C19H40O 284.526 49.905 -7257.1 -12.674 - - 516.92 782.83669 2-nonadecanone C19H38O 282.51 8.2337 -3287.7 -0.0061 - - 487.78 766.513670 nonadecyl acetate C21H42O2 326.563 69.484 -16218 -15.561 - - 676.82 787.43671 nonadecyl butanoate C23H46O2 354.617 153.67 -39737 -34.586 - - 754.41 804.23672 nonadecyl formate C20H40O2 312.536 53.566 -11802 -11.972 - - 637.44 782.93673 nonadecyl propanoate C22H44O2 340.59 90.756 -22231 -20.359 - - 712.57 797.33674 nonadecylamine C19H41N 283.542 8.9467 -3901.3 0 - - 492.75 786.33675 nonadecylbenzene C25H44 344.624 49.227 -7571.4 -12.441 - - 435.11 841.843676 nonadecylcyclohexane C25H50 350.672 50.366 -7616.4 -12.825 - - 434.32 843.313677 nonadecylcyclopentane C24H48 336.645 34.934 -6018.8 -8.1721 - - 541.34 829.993678 2-nonadecyne C19H36 264.495 23.477 -4531.8 -4.734 - - 469.45 775.873679 3-nonadecyne C19H36 264.495 23.425 -4442 -4.7306 - - 460.24 760.663680 1-nonadecyne C19H36 264.495 448.82 -18597 -171.7 1.2507E-01 -3.6011E-05 481.15 758.943681 N-nonahexacontane C69H140 969.871 104.09 -16978 -27.928 - - 663.97 923.153682 1-nonanal C9H18O 142.241 67.944 -5437.4 -20.455 2.7722E-10 5.3570E-06 255.15 6403683 nonane C9H20 128.258 8.8817 -2804.2 1.5262 -1.0464E-02 5.7972E-06 219.63 595.653684 1,19-nonanecanediol C19H40O2 300.525 8.7875 -4112.2 -0.0058 - - 581.44 855.383685 1,9-nonanediol C9H20O2 160.257 9.7486 -3820.6 -0.0083 - - 463.13 706.663686 1,4-nonanediol C9H20O2 160.257 9.6862 -3874.3 -0.008 - - 473.19 725.373687 1,2-nonanediol C9H20O2 160.257 9.6875 -3657.4 -0.0085 - - 446.68 684.733688 1,3-nonanediol C9H20O2 160.257 9.6871 -3732 -0.0083 - - 455.79 698.73689 nonanenitrile C9H17N 139.241 29.871 -4245 -6.8446 - - 401.49 677.193690 2-nonanethiol C9H20S 160.324 21.074 -3333.4 -4.2006 - - 356.34 6723691 nonanoic acid C9H18O2 158.241 100.77 -8447.5 -30.662 8.9301E-10 5.6788E-06 285.55 7033692 1-nonanol C9H20O 144.257 50.071 -5729.1 -13.178 - - 268.15 6733693 3-nonanol C9H20O 144.257 8.6005 -2665.8 -0.0082 - - 375.33 620.43694 4-nonanol C9H20O 144.257 8.6006 -2656.1 -0.0082 - - 373.97 618.153695 5-nonanol C9H20O 144.257 8.6005 -2668 -0.0081 - - 375.65 620.933696 2-nonanol C9H20O 144.257 -1.1889 -4321.8 8.8539 -2.9377E-02 1.5343E-05 238.15 6233697 2-nonanone C9H18O 142.241 21.133 -3338.5 -4.1602 - - 349.53 644.293698 nonatriacontane C39H80 549.064 115.52 -14732 -32.439 - - 512.57 1045.43699 1-nonatriacontene C39H78 547.048 115.3 -14712 -32.371 - - 516.75 1038.33700 nonatriacontylamine C39H81N 564.079 8.7435 -4849.4 0 - - 677.55 1115.23701 1-nonatriacontyne C39H76 545.032 463.42 -54563 -135.08 - - 701.02 1021.23702 1-nonene C9H18 126.242 60.609 -4202.3 -19.446 7.8308E-03 1.5910E-13 191.78 593.253703 nonyl acetate C11H22O2 186.294 29.373 -4263 -6.6944 - - 409.62 678.73704 nonyl butanoate C13H26O2 214.348 28.641 -4308.1 -6.4908 - - 426.93 706.73705 nonyl formate C10H20O2 172.268 28.606 -3936.4 -6.5592 - - 387.87 669.93706 nonyl mercaptan C9H20S 160.324 -12.627 -3274.4 11.911 -2.6433E-02 1.2780E-05 253.05 6813707 nonyl propanoate C12H24O2 200.321 29.981 -4554.3 -6.802 - - 430.01 693.13708 2-nonyl-[ 1,2,3,4-tetrahydronaphthalene] C19H30 258.447 21.839 -4496.8 -4.2048 - - 564.32 809.343709 1-nonyl-[1,2,3,4-tetrahydronaphthalene] C19H30 258.447 21.816 -4473.9 -4.2005 - - 561.61 805.453710 nonylamine C9H21N 143.273 87.6 -5802.2 -29.187 1.1826E-02 -2.1798E-12 273.15 6483711 nonylbenzene C15H24 204.356 -0.9235 -4223.2 7.3073 -2.0964E-02 9.7152E-06 249 7413712 nonylcyclohexane C15H30 210.403 47.236 -5642.8 -12.038 -4.3786E-03 4.1572E-06 414.15 737.793713 nonylcyclopentane C14H28 196.376 51.789 -5611 -13.889 -3.1493E-03 4.0422E-06 399.15 716.953714 1-nonylcyclopentene C14H26 194.36 21.545 -3716.1 -4.2672 - - 418.42 707.913715 1-nonylnaphthalene C19H26 254.415 9.5431 -4977.6 2.4344 -1.2052E-02 4.8826E-06 284.15 8493716 2-nonylnaphthalene C19H26 254.415 22.318 -4724.6 -4.3023 - - 581.71 834.223717 nonylphenol C15H24O 220.355 6.1076 -5424.1 5.3661 -2.0127E-02 8.7825E-06 279.15 7573718 3-nonyne C9H16 124.226 19.239 -2815 -3.7267 - - 323.17 623.363719 2-nonyne C9H16 124.226 19.298 -2849.3 -3.7397 - - 326.8 630.313720 1-nonyne C9H16 124.226 168.04 -7016.2 -63.306 4.6976E-02 -1.2272E-05 323.15 610.813721 2-norbornene C7H10 94.156 -32.892 -1086.9 18.252 -2.6719E-02 1.2726E-05 319.4 583


3722 octacosane C28H58 394.769 71.815 -9657.6 -19.393 - - 449.1 864.273723 1-octacosene C28H56 392.753 70.302 -9521.2 -18.925 - - 452.39 861.73724 octacosylamine C28H59N 409.783 8.73 -4335.2 0 - - 624.77 912.273725 octacosylbenzene C34H62 470.866 91.689 -12201 -25.248 - - 494.76 937.813726 octacosylcyclohexane C34H68 476.914 91.408 -12130 -25.192 - - 494.27 944.393727 octacosylcyclopentane C33H66 462.887 29.702 -5407.4 -6.8273 - - 576.84 932.173728 1-octacosyne C28H54 390.737 109.42 -13540 -30.65 - - 569.02 858.493729 octadecanal C18H36O 268.483 28.458 -5118.8 -6.1705 - - 465.56 762.313730 octadecane C18H38 254.5 -15.077 -4870.2 14.501 -3.1625E-02 1.3478E-05 301.33 745.263731 1,2-octadecanediol C18H38O2 286.499 8.9843 -4048 -0.0063 - - 556.95 814.333732 1,3-octadecanediol C18H38O2 286.499 8.9845 -4115 -0.0063 - - 549.38 827.83733 1,4-octadecanediol C18H38O2 286.499 8.9835 -4242.7 -0.006 - - 583.74 853.513734 1,18-octadecanediol C18H38O2 286.499 8.9689 -4153.4 -0.0061 - - 572.63 837.633735 octadecanenitrile C18H35N 265.483 29.335 -5359.2 -6.4279 - - 551.88 790.723736 2-octadecanethiol C18H38S 286.566 33.697 -5682.3 -7.7771 - - 508.64 7873737 1-octadecanethiol C18H38S 286.566 58.755 -7855.3 -14.451 -8.3488E-03 5.7427E-06 482.15 795.363738 octadecanoic acid C18H36O2 284.483 -40.364 -4772.4 24.502 -3.7665E-02 1.4595E-05 342.75 7993739 1-octadecanol C18H38O 270.499 30.109 -7260.5 -2.9558 -1.5338E-02 6.1296E-06 331.05 7773740 2-octadecanol C18H38O 270.499 48.787 -6995.3 -12.379 - - 505.37 773.93741 2-octadecanone C18H36O 268.483 8.2518 -3245.2 -0.0062 - - 480.19 758.473742 1-octadecene C18H36 252.484 125.24 -10086 -38.883 -1.1233E-09 7.1580E-06 290.76 7483743 octadecyl acetate C20H40O2 312.536 56.097 -12446 -12.547 - - 641.65 779.63744 octadecyl butanoate C22H44O2 340.59 91.442 -22410 -20.515 - - 712.93 797.23745 octadecyl formate C19H38O2 298.51 46.333 -9718 -10.353 - - 605.35 774.93746 octadecyl propanoate C21H42O2 326.563 67.086 -15600 -15.017 - - 674.56 789.93747 octadecylamine C18H39N 269.515 8.918 -3804.4 0 - - 484.73 777.43748 octadecylbenzene C24H42 330.597 45.839 -7172.2 -11.422 - - 427.12 832.723749 octadecylcyclohexane C24H48 336.645 46.863 -7207.5 -11.772 - - 426.31 833.933750 octadecylcyclopentane C23H46 322.618 34.833 -5947.5 -8.1425 - - 533.38 819.73751 3-octadecyne C18H34 250.468 22.219 -4237.6 -4.3778 - - 449.35 750.523752 1-octadecyne C18H34 250.468 329.54 -14335 -125.43 9.2940E-02 -2.7568E-05 469.15 747.333753 2-octadecyne C18H34 250.468 22.312 -4322.2 -4.3953 - - 457.81 764.583754 octafluoro-2-butene C4F8 200.032 33.354 -1995.1 -10.13 5.7197E-03 4.0766E-13 138.15 3923755 octafluorocyclobutane C4F8 200.032 -41.231 -806.03 24.009 -5.1039E-02 3.5019E-05 232.96 388.373756 octafluorocyclopentene C5F8 212.043 29.4 -2442.1 -7.4205 - - 273.15 465.233757 octafluoropropane C3F8 188.021 9.4776 -1263.5 -0.147 -4.9570E-03 4.7635E-06 125.46 345.053758 N-octahexacontane C68H138 955.844 103.31 -16830 -27.715 - - 661.37 920.153759 octamethylcyclotetrasiloxane C8H24O4Si4 296.616 -40.643 -2564.4 24.617 -4.5950E-02 2.2737E-05 290.8 586.53760 1-octanal C8H16O 128.214 64.392 -5016.1 -19.394 6.8258E-10 5.5416E-06 246 6213761 octane C8H18 114.231 29.095 -3011.4 -7.2653 -2.2696E-11 1.4680E-06 216.38 568.833762 1,4-octanediol C8H18O2 146.23 9.6817 -3776.6 -0.0081 - - 461.53 713.793763 1,2-octanediol C8H18O2 146.23 9.683 -3559.9 -0.0086 - - 435.02 672.793764 1,8-octanediol C8H18O2 146.23 9.7499 -3725.3 -0.0084 - - 451.53 694.713765 1,3-octanediol C8H18O2 146.23 9.6826 -3634.4 -0.0085 - - 444.14 686.883766 octanenitrile C8H15N 125.214 29.633 -4058.3 -6.817 - - 385.54 661.133767 2-octanethiol C8H18S 146.297 21.431 -3191.4 -4.3592 - - 339.58 6533768 octanoic acid C8H16O2 144.214 110.87 -8156.5 -36.088 1.1152E-02 9.9900E-13 289.65 6923769 4-octanol C8H18O 130.23 20.917 -3424.4 -3.9283 - - 344.11 604.273770 1-octanol C8H18O 130.23 -26.388 -4226.3 21.093 -5.0048E-02 2.4611E-05 257.65 652.53771 3-octanol C8H18O 130.23 17.997 -3202.5 -3.0045 - - 341.18 601.723772 2-octanol C8H18O 130.23 -16.948 -4284.1 17.277 -4.7705E-02 2.4444E-05 241.55 637.153773 2-octanone C8H16O 128.214 -8.6901 -3687.3 11.757 -3.2793E-02 1.6676E-05 252.85 6243774 octatriacontane C38H78 535.037 113.38 -14423 -31.822 - - 507.76 1024.13775 1-octatriacontene C38H76 533.021 112.98 -14387 -31.697 - - 511.91 1017.63776 octatriacontylamine C38H79N 550.052 8.7386 -4804.3 0 - - 679.14 1091.13777 1-octatriacontyne C38H74 531.006 411.15 -48180 -119.81 - - 689.02 1003.23778 trans -4-octene C8H16 112.215 3.8148 -2547.6 4.1541 -1.7663E-02 1.0898E-05 179.37 5733779 1-octene C8H16 112.215 56.118 -3765.7 -18.006 7.7387E-03 -1.3036E-13 171.45 566.63780 cis -2-octene C8H16 112.215 15.588 -2378.6 -2.5925 - - 289.92 576.063781 trans -2-octene C8H16 112.215 6.0888 -2472.2 2.6638 -1.2993E-02 7.8755E-06 185.45 5773782 cis -3-octene C8H16 112.215 15.855 -2380.4 -2.6807 - - 288.13 572.113783 trans -3-octene C8H16 112.215 9.0877 -2579.6 1.5749 -1.2824E-02 8.2120E-06 163.15 5743784 cis -4-octene C8H16 112.215 15.91 -2381.9 -2.6987 - - 287.91 571.593785 octyl acetate C10H20O2 172.268 28.599 -3938.5 -6.55 - - 387.24 662.23786 octyl butanoate C12H24O2 200.321 28.371 -4130.2 -6.4505 - - 411.87 691.83787 octyl formate C9H18O2 158.241 -14.456 -2567.7 11.553 -2.2727E-02 1.1727E-05 234.05 6453788 octyl mercaptan C8H18S 146.297 50.959 -4632.6 -14.583 3.0340E-10 3.2768E-06 223.95 6643789 tert -octyl mercaptan C8H18S 146.297 7.2993 -2625.3 1.9354 -1.0430E-02 5.8477E-06 199 6273790 octyl propanoate C11H22O2 186.294 29.26 -4246 -6.6651 - - 409.33 677.23791 2-octyl-[1,2,3,4-tetrahydronaphthalene] C18H28 244.42 21.512 -4366.7 -4.1259 - - 553.1 802.563792 1-octyl-[1,2,3,4-tetrahydronaphthalene] C18H28 244.42 21.481 -4336.4 -4.12 - - 549.48 797.313793 octylamine C8H19N 129.246 -28.087 -2393.9 17.839 -3.1586E-02 1.5502E-05 272.75 6273794 octylbenzene C14H22 190.329 1.8919 -4132.4 6.1473 -2.0294E-02 9.6879E-06 237.15 729


3795 octylcyclohexane C14H28 196.376 44.79 -5269.9 -11.386 -4.0422E-03 4.0233E-06 399.15 723.613796 octylcyclopentane C13H26 182.349 43.396 -5051.9 -10.882 -4.6584E-03 4.4687E-06 385.15 702.063797 1-octylcyclopentene C13H24 180.334 21.069 -3544.4 -4.1512 - - 404.07 694.893798 2-octylnaphthalene C18H24 240.389 21.97 -4575.1 -4.2192 - - 568.65 825.213799 1-octylnaphthalene C18H24 240.389 21.947 -4552 -4.2149 - - 565.93 821.263800 1-octyne C8H14 110.199 17.116 -2533.8 -3.0333 - - 300.83 574.23801 3-octyne C8H14 110.199 22.665 -2883.9 -4.8627 - - 306.97 600.663802 2-octyne C8H14 110.199 22.375 -2894.9 -4.7626 - - 310.23 607.453803 oleic acid C18H34O2 282.467 46.363 -7278.8 -11.417 - - 286.53 7813804 oxalic acid C2H2O4 90.035 -79.043 -3054.5 39.089 -4.4389E-02 1.4994E-05 462.65 8043805 oxazole C3H3NO 69.063 3.6339 -2024.4 3.3305 -1.2169E-02 7.4895E-06 189.15 5543806 paraldehyde C6H12O3 132.159 -23.055 -2081.2 15.478 -2.8496E-02 1.4336E-05 285.75 5793807 pentachlorobenzene C6HCl5 250.336 29.2 -4608.2 -6.5437 - - 425.98 791.173808 pentachloroethane C2HCl5 202.292 72.113 -4652.2 -23.777 9.6908E-03 -3.3886E-13 244.15 6653809 pentachlorofluoroethane C2Cl5F 220.283 26.553 -3206.4 -6.0721 - - 373.15 630.13810 pentacosane C25H52 352.688 58.604 -8212.6 -15.395 - - 426.98 826.843811 1-pentacosene C25H50 350.672 56.681 -8041.1 -14.803 - - 430.03 826.163812 pentacosylamine C25H53N 367.703 8.7251 -4162 0 - - 609.15 871.973813 pentacosylbenzene C31H56 428.786 75.988 -10506 -20.519 - - 476.97 901.843814 pentacosylcyclohexane C31H62 434.833 76.059 -10464 -20.574 - - 476.49 907.423815 pentacosylcyclopentane C30H60 420.806 32.422 -5827.3 -7.5272 - - 571.87 894.223816 1-pentacosyne C25H48 348.656 64.01 -8796.7 -16.991 - - 533.02 825.223817 pentadecanal C15H30O 226.403 23.178 -4351.4 -4.5954 - - 432.33 728.483818 pentadecane C15H32 212.419 116.52 -8041 -38.799 1.3398E-02 -4.4444E-13 283.1 706.83819 1,15-pentadecanediol C15H32O2 244.418 9.4031 -4175.9 -0.0069 - - 543.36 788.663820 1,4-pentadecanediol C15H32O2 244.418 9.39 -4252.1 -0.0067 - - 554.19 805.423821 1,3-pentadecanediol C15H32O2 244.418 9.3911 -4116 -0.0071 - - 521.35 779.63822 1,2-pentadecanediol C15H32O2 244.418 9.391 -4044.6 -0.007 - - 527.13 766.083823 pentadecanenitrile C15H29N 223.402 30.909 -5196.3 -6.9547 - - 482.56 756.383824 2-pentadecanethiol C15H32S 244.485 30.721 -5044.4 -6.9488 - - 473.48 7573825 1-pentadecanethiol C15H32S 244.485 159.28 -10391 -54.523 2.2127E-02 -2.3039E-06 449.15 764.773826 pentadecanoic acid C15H30O2 242.402 245.41 -17856 -78.444 -4.1719E-09 1.4029E-05 325.68 766.43827 2-pentadecanol C15H32O 228.418 45.382 -6224.3 -11.468 - - 468.94 743.23828 1-pentadecanol C15H32O 228.418 4883.8 -173560 -1890.9 1.3107E+00 -3.4597E-04 503.15 722.533829 2-pentadecanone C15H30O 226.403 24.535 -4403.1 -5.0372 - - 428.41 723.723830 1-pentadecene C15H30 210.403 113.34 -7828.2 -37.725 1.3147E-02 4.8168E-13 269.42 7083831 pentadecyl acetate C17H34O2 270.456 38.902 -7463.2 -8.7093 - - 550.63 7533832 pentadecyl butanoate C19H38O2 298.51 47.293 -9961.1 -10.571 - - 607.78 773.33833 pentadecyl formate C16H32O2 256.429 35.476 -6454.6 -7.9567 - - 521.4 747.33834 pentadecyl propanoate C18H36O2 284.483 42.017 -8429.2 -9.3942 - - 577.41 764.53835 pentadecylamine C15H33N 227.434 8.8386 -3492.1 0 - - 448.28 746.53836 pentadecylbenzene C21H36 288.517 319 -17673 -113.86 5.4021E-02 -8.7250E-06 489.15 8003837 pentadecylcyclohexane C21H42 294.564 -89.131 -2456.4 42.178 -4.4101E-02 1.3952E-05 486.15 803.463838 pentadecylcyclopentane C20H40 280.538 -161.13 33.66 70.326 -6.4380E-02 1.9394E-05 476.15 7803839 1-pentadecylcyclopentene C20H38 278.522 23.602 -4529.6 -4.7675 - - 486.27 767.173840 1-pentadecyne C15H28 208.387 16.589 -4268.4 -0.5977 -1.0847E-02 5.7477E-06 413.15 711.413841 3-pentadecyne C15H28 208.387 20.371 -3745.8 -3.8772 - - 413.95 717.833842 2-pentadecyne C15H28 208.387 20.34 -3802.7 -3.8589 - - 420.76 729.73843 1,2-pentadiene C5H8 68.119 26.63 -2298.5 -6.6707 -2.5834E-11 1.7060E-06 135.89 5003844 cis -1,3-pentadiene C5H8 68.119 31.324 -2371.5 -8.7812 3.1436E-03 -2.2535E-14 132.35 4993845 trans -1,3-pentadiene C5H8 68.119 27.375 -2234.8 -7.2358 2.1441E-03 -6.6289E-14 185.71 5003846 1,4-pentadiene C5H8 68.119 23.741 -2050.5 -5.697 -5.9671E-11 1.1242E-06 124.86 4793847 2,3-pentadiene C5H8 68.119 29.239 -2423.6 -7.6062 -1.1983E-10 2.4346E-06 147.5 4973848 pentaerythritol C5H12O4 136.148 32.73 -7482.6 -6.4251 - - 534.15 7803849 pentaerythritol tetranitrate C5H8N4O12 316.139 -130.99 -2751 63.602 -8.1824E-02 3.1971E-05 413.65 6763850 pentaethylbenzene C16H26 218.382 -176.24 2444.9 73.939 -6.0885E-02 1.8275E-05 359.15 723.643851 pentafluoroethane C2HF5 120.022 -19.046 -939.48 14.257 -4.0845E-02 3.4587E-05 170.15 3423852 1,1,1,3,3-pentafluoropropane C3H3F5 134.049 24.692 -2075.1 -5.8097 - - 250 403.843853 1,1,2,2,3-pentafluoropropane C3H3F5 134.049 25.64 -2335.4 -6.0394 - - 250 447.443854 1,1,1,2,3-pentafluoropropane C3H3F5 134.049 24.692 -2075.1 -5.8097 - - 250 403.843855 1,1,2,3,3-pentafluoropropane C3H3F5 134.049 25.579 -2347.7 -6.0041 - - 250 441.383856 1,1,1,2,2-pentafluoropropane C3H3F5 134.049 23.889 -1892.9 -5.6297 - - 250 385.193857 N-pentahexacontane C65H132 913.763 98.84 -16178 -26.422 - - 653.38 910.153858 2,2,3,4,4-pentamethyl-3-ethylpentane C12H26 170.338 23.283 -3364.7 -5.0211 - - 355.01 688.613859 2,2,3,4,4-pentamethyl-3-pentanol C10H22O 158.284 8.0705 -2417.2 -0.0074 - - 367.67 637.913860 pentamethylbenzene C11H16 148.248 19.975 -3389.1 -3.8407 - - 411.56 714.843861 2,2,4,6,6-pentamethylheptane C12H26 170.338 25.45 -3328.3 -5.7232 - - 332.18 629.33862 2,2,4,4,6-pentamethylheptane C12H26 170.338 25.093 -3355.3 -5.5975 - - 337.53 639.983863 2,2,4,4,5-pentamethylheptane C12H26 170.338 24.631 -3392.4 -5.4351 - - 344.8 654.483864 2,2,3,4,4-pentamethylheptane C12H26 170.338 24.376 -3414.1 -5.3457 - - 349 662.853865 2,2,3,3,6-pentamethylheptane C12H26 170.338 24.761 -3381.7 -5.481 - - 342.71 650.33866 2,2,3,3,4-pentamethylheptane C12H26 170.338 24.46 -3406.9 -5.3752 - - 347.6 660.063867 2,2,4,5,6-pentamethylheptane C12H26 170.338 25.454 -3400.6 -5.6936 - - 338.25 635.15


3868 2,2,3,3,5-pentamethylheptane C12H26 170.338 24.718 -3385.3 -5.4656 - - 343.41 651.693869 2,2,4,5,5-pentamethylheptane C12H26 170.338 25.075 -3356.7 -5.5911 - - 337.81 640.533870 2,3,4,5,6-pentamethylheptane C12H26 170.338 25.33 -3485.2 -5.6189 - - 346.43 645.083871 2,2,3,5,6-pentamethylheptane C12H26 170.338 25.279 -3414.3 -5.632 - - 340.92 640.423872 2,3,3,4,6-pentamethylheptane C12H26 170.338 25.001 -3436.9 -5.5344 - - 345.28 649.013873 2,2,3,6,6-pentamethylheptane C12H26 170.338 25.12 -3353.1 -5.6071 - - 337.11 639.143874 2,3,3,4,5-pentamethylheptane C12H26 170.338 24.784 -3455.2 -5.4581 - - 348.79 655.953875 2,3,3,4,4-pentamethylheptane C12H26 170.338 24.334 -3417.8 -5.331 - - 349.7 664.253876 2,2,5,5,6-pentamethylheptane C12H26 170.338 25.075 -3356.7 -5.5911 - - 337.81 640.533877 2,3,3,5,6-pentamethylheptane C12H26 170.338 25.134 -3425.9 -5.5812 - - 343.17 644.853878 2,3,4,4,5-pentamethylheptane C12H26 170.338 24.784 -3455.2 -5.4581 - - 348.79 655.953879 2,2,3,5,5-pentamethylheptane C12H26 170.338 25.029 -3360.2 -5.5751 - - 338.51 641.933880 2,3,4,4,6-pentamethylheptane C12H26 170.338 25.224 -3418.6 -5.6129 - - 341.76 642.083881 2,3,4,5,5-pentamethylheptane C12H26 170.338 24.913 -3444.2 -5.5036 - - 346.68 651.793882 2,3,3,5,5-pentamethylheptane C12H26 170.338 24.46 -3406.9 -5.3752 - - 347.6 660.063883 2,4,4,5,5-pentamethylheptane C12H26 170.338 24.631 -3392.4 -5.4351 - - 344.8 654.483884 3,3,4,4,5-pentamethylheptane C12H26 170.338 24.21 -3428.7 -5.2876 - - 351.8 668.433885 3,3,4,5,5-pentamethylheptane C12H26 170.338 24.088 -3439.6 -5.2449 - - 353.9 672.623886 2,2,3,4,5-pentamethylheptane C12H26 170.338 25.045 -3433.2 -5.5499 - - 344.57 647.633887 2,2,3,4,6-pentamethylheptane C12H26 170.338 25.315 -3411.4 -5.6449 - - 340.36 639.313888 2,3,3,4,5-pentamethylhexane C11H24 156.312 23.735 -3231.5 -5.1704 - - 333.5 640.293889 2,2,3,4,5-pentamethylhexane C11H24 156.312 24.033 -3205.9 -5.2757 - - 328.6 630.423890 2,2,3,3,5-pentamethylhexane C11H24 156.312 23.864 -3147.8 -5.2466 - - 325.02 629.723891 2,2,3,3,4-pentamethylhexane C11H24 156.312 23.296 -3196.4 -5.0463 - - 334.42 648.893892 2,2,3,5,5-pentamethylhexane C11H24 156.312 24.063 -3131.7 -5.3169 - - 321.88 623.343893 2,2,4,4,5-pentamethylhexane C11H24 156.312 23.628 -3167.5 -5.1631 - - 328.85 637.533894 2,2,3,4,4-pentamethylhexane C11H24 156.312 23.216 -3203.7 -5.0179 - - 335.82 651.733895 2,3,3,4,4-pentamethylhexane C11H24 156.312 23.176 -3207.3 -5.0038 - - 336.52 653.153896 2,2,3,4,4-pentamethylpentane C10H22 142.285 96.01 -4963.7 -34.432 2.3655E-02 -5.9877E-06 311.15 627.33897 2,2,3,3,4-pentamethylpentane C10H22 142.285 60.019 -4108.4 -19.55 9.2480E-03 -9.4842E-07 317.15 643.83898 pentanal C5H10O 86.134 45.756 -3503.6 -13.292 -4.3157E-10 4.7373E-06 182 5543899 pentane C5H12 72.15 33.324 -2422.7 -9.2354 9.0199E-11 4.1050E-06 143.42 469.653900 1,3-pentanediol C5H12O2 104.149 9.6181 -3317.3 -0.0089 - - 408.66 653.863901 1,4-pentanediol C5H12O2 104.149 9.6179 -3336.5 -0.0089 - - 411.01 657.633902 1,5-pentanediol C5H12O2 104.149 22.742 -4494.9 -4.0912 - - 257.15 6733903 2-pentanethiol C5H12S 104.216 16.906 -2375 -3.0415 - - 280.73 5803904 3-pentanethiol C5H12S 104.216 15.97 -2332.9 -2.7291 - - 281.57 5803905 pentanoic acid C5H10O2 102.133 30.825 -4126.1 -7.1194 - - 239.15 6513906 3-pentanol C5H12O 88.15 31.586 -3614.3 -7.4927 - - 204.15 5473907 1-pentanol C5H12O 88.15 71.253 -5497.7 -21.366 3.8108E-10 5.0339E-06 195.56 586.153908 2-pentanol C5H12O 88.15 13.373 -3849.2 2.4579 -2.3532E-02 1.4141E-05 200 5523909 pentatriacontane C35H72 492.957 103.46 -13187 -28.897 - - 492.28 968.333910 1-pentatriacontene C35H70 490.941 102.34 -13085 -28.552 - - 496.18 963.513911 pentatriacontylamine C35H73N 507.972 8.7394 -4681.9 0 - - 680.72 10283912 pentatriacontylbenzene C41H76 569.054 120.89 -15599 -33.936 - - 529.67 1048.43913 pentatriacontylcyclohexane C41H82 575.102 117.82 -15275 -33.029 - - 529.33 1060.83914 pentatriacontylcyclopentane C40H80 561.075 22.246 -4053.3 -4.9243 - - 560.2 1043.93915 1-pentatriacontyne C35H68 488.925 291.49 -33845 -84.722 - - 653.02 952.633916 1-pentene C5H10 70.134 36.274 -2445.2 -10.405 -7.4629E-11 5.4070E-06 110 464.783917 trans -2-pentene C5H10 70.134 30.623 -2323.9 -8.2648 -1.7049E-11 3.6666E-06 132.89 475.373918 cis -2-pentene C5H10 70.134 34.043 -2452.4 -9.5014 -5.0816E-11 4.3638E-06 121.75 475.933919 1-pentene-3-yne C5H6 66.103 41.965 -2841.1 -12.372 -1.0010E-10 5.9824E-06 150 5203920 1-pentene-4-yne C5H6 66.103 47.259 -2671.7 -15.453 8.5851E-03 -1.2301E-13 150 5033921 4-pentenoic acid C5H8O2 100.117 30.412 -3982.9 -7.0928 - - 372.21 683.363922 cis -3-pentenoic acid C5H8O2 100.117 29.063 -3326.5 -6.8248 - - 316.02 583.23923 trans -3-pentenoic acid C5H8O2 100.117 30.491 -4024.4 -7.1113 - - 376.12 693.263924 cis -2-pentenoic acid C5H8O2 100.117 30.352 -3948.9 -7.0845 - - 369.63 681.363925 trans -2-pentenoic acid C5H8O2 100.117 30.61 -4090.5 -7.134 - - 381.81 703.673926 tert -pentyl acetate C7H14O2 130.187 27.843 -3221.4 -6.4837 - - 317.54 5723927 pentyl acetate C7H14O2 130.187 7.8848 -3069.6 2.7085 -1.5165E-02 8.7135E-06 202.35 5983928 pentyl butanoate C9H18O2 158.241 27.907 -3642.5 -6.4172 - - 364.59 636.73929 pentyl formate C6H12O2 116.16 8.6264 -3094.1 2.6316 -1.6152E-02 9.4969E-06 199.65 5763930 pentyl mercaptan C5H12S 104.216 -1.1525 -2463 6.1419 -1.8809E-02 1.0844E-05 197.45 5983931 pentyl propanoate C8H16O2 144.214 28.238 -3588 -6.5162 - - 353.26 617.83932 1-pentyl-[1,2,3,4-tetrahydronaphthalene] C15H22 202.34 20.281 -3862 -3.8316 - - 507.13 767.63933 2-pentyl-[1,2,3,4-tetrahydronaphthalene] C15H22 202.34 20.326 -3901.3 -3.8403 - - 511.98 774.923934 1-phenyltetradecane C20H34 118.18 9.4803 -3250.8 -0.0088 - - 407.35 652.263935 tert -pentyl-alcohol C5H12O 88.15 -17.209 -3039.6 15.691 -4.0746E-02 2.1944E-05 264.35 545.153936 pentylamine C5H13N 87.165 -4.5117 -2258 7.4447 -1.9689E-02 1.1379E-05 218.15 5553937 2-phenyl-2-propanol C9H12O 136.194 10.604 -3159.7 0.1432 -3.8988E-03 1.7578E-06 309.15 6603938 2-phenyl-3-methylbutane C11H16 148.248 19.071 -3007.1 -3.63 - - 374.43 665.63939 1-phenyl-3-methylbutane C11H16 148.248 19.444 -3127.5 -3.7163 - - 384.24 676.373940 phenylbenzene (biphenyl) C12H10 154.211 53.048 -5350.9 -14.955 2.1039E-09 2.4345E-06 342.37 789.26


3941 m -phenylenediamine C6H8N2 108.144 -2.1314 -3412.6 5.5842 -9.6378E-03 3.7115E-06 334 8243942 o -phenylenediamine C6H8N2 108.144 -23.887 -3070.4 15.395 -2.1989E-02 8.2796E-06 376.95 7813943 p -phenylenediamine C6H8N2 108.144 -36.271 -2909.2 20.434 -2.5933E-02 9.2817E-06 413 7963944 2-phenylethanol C8H10O 122.167 -9.2064 -3141.2 9.5151 -1.9088E-02 9.2863E-06 247 6843945 1-phenylhexadecane C22H38 302.544 301.14 -17645 -106.06 4.5880E-02 -6.1587E-06 500.15 8083946 phenylhydrazine C6H8N2 108.144 71.314 -6150.9 -21.292 7.2424E-11 4.6365E-06 292.35 7613947 1-phenylnaphthalene C16H12 204.271 0.1631 -4334.5 5.8605 -1.3899E-02 5.3712E-06 318.15 8493948 3-phenylpentane C11H16 148.248 19.356 -3070.6 -3.6974 - - 377.78 665.053949 2-phenylpentane C11H16 148.248 19.345 -3063.4 -3.695 - - 376.96 663.623950 phosgene CCl2O 98.915 46.655 -2465.7 -15.351 9.2288E-03 2.1645E-13 145.37 4553951 phthalic acid C8H6O4 166.133 -90.322 -3221.4 44.109 -5.0056E-02 1.6895E-05 464.15 8003952 phthalic anhydride C8H4O3 148.118 30.633 -3878.3 -7.8671 1.1148E-09 2.5885E-06 404.15 7913953 piperazine C4H10N2 86.137 -55.969 -1303 28.525 -3.7190E-02 1.5599E-05 379.15 6383954 piperidine C5H11N 85.149 2.3169 -2108.5 3.5103 -9.6044E-03 4.9394E-06 262.65 594.053955 propane C3H8 44.097 21.447 -1462.7 -5.261 3.2820E-11 3.7349E-06 85.46 369.823956 1,2-propanediamine C3H10N2 74.126 56.474 -4066.5 -17.745 7.1207E-03 -5.6869E-13 236.53 5873957 1,3-propanediol C3H8O2 76.095 27.472 -4020 -6.2839 -6.7098E-10 2.2952E-06 246.45 6583958 1,2-propanediol (propylene glycol) C3H8O2 76.095 90.293 -6696.8 -28.109 -1.3326E-10 9.3651E-06 213.15 6263959 propanoic acid C3H6O2 74.079 20.283 -3116.5 -3.6015 -1.3892E-03 7.1801E-07 252.45 6043960 propargyl alcohol C3H4O 56.064 46.955 -3535.9 -14.526 6.8506E-03 2.0410E-13 221.35 5803961 propargyl chloride C3H3Cl 74.509 -26.77 -1057.4 15.749 -2.4927E-02 1.2863E-05 293 5413962 cis -1-propenylbenzene C9H10 118.178 23.119 -3192.9 -4.9245 - - 291.15 664.63963 2-propenylbenzene C9H10 118.178 20.248 -2895.2 -4.0334 - - 323.55 640.923964 trans -1-propenylbenzene C9H10 118.178 -253.51 4331.1 108.17 -1.0629E-01 3.7879E-05 378.15 664.63965 propionaldehyde C3H6O 58.08 26.164 -2305.9 -6.5289 -2.3065E-10 2.5454E-06 193.15 4963966 propionic anhydride C6H10O3 130.144 18.697 -3109.1 -3.3203 - - 228.15 6183967 propionitrile C3H5N 55.08 33.791 -2911.3 -9.1506 2.1173E-11 3.2756E-06 180.26 564.43968 propyl acetate C5H10O2 102.133 43.055 -3469.2 -12.217 2.4748E-10 3.7508E-06 178.15 549.43969 propyl acrylate C6H10O2 114.144 -14.211 -2196.9 11.608 -2.3737E-02 1.2300E-05 273.15 5693970 propyl alcohol C3H8O 60.096 30.674 -3429.5 -7.2152 - - 200 536.713971 propyl butanoate C7H14O2 130.187 9.3498 -2832.6 1.5675 -1.2107E-02 7.3132E-06 177.95 5943972 propyl butyl sulfide C7H16S 132.27 7.6446 -2115.9 0 - - 371.16 653.53973 propyl decyl sulfide C13H28S 216.431 7.7871 -3100.4 0 - - 434.16 748.423974 propyl dodecyl sulfide C15H32S 244.485 7.7627 -3341.1 0 - - 450.66 775.153975 propyl formate C4H8O2 88.106 28.698 -2692.6 -7.2435 -8.7226E-11 1.9456E-06 180.25 5383976 propyl heptadecyl sulfide C20H42S 314.619 7.7072 -3982.9 0 - - 484.66 832.333977 propyl heptyl sulfide C10H22S 174.351 8.4891 -2947.9 0 - - 405.66 701.033978 propyl hexadecyl sulfide C19H40S 300.593 7.7216 -3869.4 0 - - 478.66 821.753979 propyl hexyl sulfide C9H20S 160.324 8.1071 -2608.9 0 - - 394.66 681.563980 propyl isocyanide C4H7N 69.107 28.172 -3078.2 -6.6207 - - 298.62 554.093981 propyl isopropyl ether C6H14O 102.177 21.485 -2478.6 -4.5469 - - 278.85 518.963982 propyl mercaptan C3H8S 76.163 35.129 -2753.3 -9.7127 -3.1666E-11 3.6742E-06 159.95 5363983 propyl methacrylate C7H12O2 128.171 0.3871 -2650.2 5.4688 -1.6946E-02 9.2970E-06 223 5993984 propyl nitrate C3H7NO3 105.094 63.738 -3528.1 -22.829 2.2850E-02 -9.6496E-06 273.15 345.153985 propyl nonyl sulfide C12H26S 202.404 7.8949 -3014.7 0 - - 425.16 733.683986 propyl octyl sulfide C11H24S 188.378 8.1881 -2999.6 0 - - 415.66 717.913987 propylamine C3H9N 59.111 24.64 -2315.2 -5.8711 -4.6258E-11 1.5820E-06 190.15 496.953988 propylbenzene C9H12 120.194 39.822 -3697.8 -10.962 8.7429E-11 2.6959E-06 173.67 638.383989 propylcyclohexane C9H18 126.242 33.684 -3407 -8.8018 -7.6792E-11 1.6258E-06 178.28 639.153990 propylcyclopentane C8H16 112.215 33.922 -3209.7 -8.9914 -3.2992E-11 2.0684E-06 155.81 6033991 1-propylcyclopentene C8H14 110.199 18.275 -2577.7 -3.4598 - - 316.39 602.713992 propylcyclopropane C6H12 84.161 16.484 -2091.6 -2.9565 - - 290.4 520.153993 propylene C3H6 42.081 24.539 -1507.2 -6.48 -4.2845E-11 5.4982E-06 89 364.763994 1,2-propylene oxide C3H6O 58.08 38.538 -2631 -11.104 4.2178E-10 5.5025E-06 161.22 482.253995 1,3-propylene oxide C3H6O 58.08 -8.8497 -1515.8 8.4393 -1.8036E-02 1.0561E-05 230 5203996 propyleneimine C3H7N 57.096 -8.201 -1742.5 8.5486 -1.9631E-02 1.1456E-05 229 5293997 4-propylheptane C10H22 142.285 51.717 -4186.6 -15.336 1.7503E-03 2.8445E-06 317.15 6013998 propylisopropylamine C6H15N 101.192 27.746 -3044.6 -6.4861 - - 297.84 538.563999 2-propylnaphthalene C13H14 170.254 144.88 -8399.7 -51.219 2.7910E-02 -5.5943E-06 433.15 772.444000 1-propylnaphthalene C13H14 170.254 131.8 -7957.4 -46.101 2.4187E-02 -4.5747E-06 428.15 771.454001 5-propylnonane C12H26 170.338 26.47 -3672.1 -5.9048 - - 351.94 633.24002 4-propylnonane C12H26 170.338 26.378 -3680 -5.8722 - - 353.37 635.94003 4-propyloctane C11H24 156.312 25.303 -3447.2 -5.5775 - - 338.03 619.24004 3-propylphenol C9H12O 136.194 27.43 -4122.3 -6.0501 - - 417.36 730.334005 4-propylphenol C9H12O 136.194 27.226 -4140.6 -5.9793 - - 421 736.874006 2-propylphenol C9H12O 136.194 27.883 -4083.7 -6.2067 - - 409.61 716.374007 2-propylthiophene C7H10S 126.222 18.161 -2788.9 -3.3467 - - 368.29 649.234008 3-propylthiophene C7H10S 126.222 18.189 -2806.5 -3.3531 - - 370.43 652.994009 pyrene C16H10 202.255 70.767 -6941.3 -21.79 6.0727E-03 1.5767E-12 423.81 9364010 pyridine C5H5N 79.102 33.554 -3131.8 -8.8646 7.1293E-12 2.2813E-06 231.51 619.954011 pyrocatechol C6H6O2 110.112 -75.017 -1195.8 35.449 -3.8535E-02 1.4681E-05 377.6 7644012 pyromellitic acid C10H6O8 254.153 -175.64 -3933.4 79.624 -7.6697E-02 2.2512E-05 554 8934013 pyrrole C4H5N 67.091 54.16 -4274.5 -15.873 -4.5171E-10 4.2238E-06 249.74 639.75


4014 pyrrolidine C4H9N 71.122 50.247 -3640.4 -14.826 6.5779E-10 5.0196E-06 215.31 568.554015 2-pyrrolidone C4H7NO 85.106 0.4237 -3622.1 5.4272 -1.2988E-02 5.3697E-06 298.15 7924016 pyruvic acid C3H4O3 88.063 -21.834 -2263.4 14.247 -2.2375E-02 1.0674E-05 286.75 634.524017 quinoline C9H7N 129.162 76.543 -5774.8 -24.619 8.4666E-03 3.5586E-13 258.25 782.154018 resorcinol C6H6O2 110.112 -40.153 -3612.5 23.198 -3.1795E-02 1.1659E-05 382 8104019 salicylaldehyde C7H6O2 122.123 31.244 -3535.1 -8.0244 7.8869E-10 2.7203E-06 266.15 6804020 salicylic acid C7H6O3 138.123 33.061 -5200.2 -7.472 - - 431.75 7394021 sebacic acid C10H18O4 202.251 165.22 -12613 -54.591 1.6475E-02 -3.3040E-12 407.65 8154022 2-sec-butyl-1,3-propanediol C7H16O2 132.203 9.5948 -3400.1 -0.0087 - - 420.04 660.114023 2-sec-butylnaphthalene C14H16 184.281 -4.6213 -1736.5 3.7827 - - 408.15 818.494024 1-sec-butylnaphthalene C14H16 184.281 -4.6213 -1736.5 3.7827 - - 408.15 818.494025 3-sec-butylphenol C10H14O 150.221 27.141 -4145.7 -5.958 - - 423.36 7334026 4-sec-butylphenol C10H14O 150.221 26.911 -4167.1 -5.8785 - - 427.59 740.544027 2-sec-butylphenol C10H14O 150.221 27.543 -4109.8 -6.0971 - - 416.21 720.284028 sorbitol C6H14O6 182.174 8.3436 -13304 10.812 -3.4183E-02 1.1537E-05 370.85 9594029 spiropentane C5H8 68.119 140.14 -4708.7 -55.343 5.8108E-02 -2.3249E-05 276.15 499.744030 trans -stilbene C14H12 180.249 68.63 -6377.6 -21.015 5.7183E-03 1.8334E-12 397.35 8204031 cis -stilbene C14H12 180.249 30.57 -4546.8 -7.0339 - - 268.15 7574032 styrene C8H8 104.152 55.862 -4024 -17.609 6.6842E-03 1.9438E-13 242.54 6484033 succinic acid C4H6O4 118.089 -81.78 -3278 40.443 -4.6257E-02 1.5606E-05 461.15 8064034 succinic anhydride C4H4O3 100.074 44.861 -5008.7 -12.203 -1.1319E-10 2.3049E-06 393 8114035 tartaric acid C4H6O6 150.088 -137.31 -5719.3 66.921 -7.6973E-02 2.5181E-05 479.15 8284036 t-butyl hydroperoxide C4H10O2 90.122 11.6 -2765.8 -0.2118 -4.1964E-03 2.1416E-06 277.45 5764037 1,1,3,3-tetrabromopropane C3H4Br4 359.681 35.164 -5426.3 -8.1726 - - 452.94 813.014038 1,1,2,3-tetrabromopropane C3H4Br4 359.681 35.01 -5319.6 -8.1452 - - 444.64 798.184039 1,1,2,2-tetrabromopropane C3H4Br4 359.681 34.178 -4916 -7.9907 - - 418.25 766.374040 1,1,1,3-tetrabromopropane C3H4Br4 359.681 34.727 -5217.3 -8.0901 - - 439.65 797.254041 1,1,1,2-tetrabromopropane C3H4Br4 359.681 34.423 -5073.5 -8.0352 - - 430.67 788.994042 1,1,2,2-tetrachloro-1,2-difluoroethane C2Cl4F2 203.829 -38.128 -1260.4 21.347 -3.4436E-02 1.7407E-05 299.15 5514043 1,1,2,2-tetrachloro-1-fluoroethane C2HCl4F 185.838 30.133 -3299.1 -7.2517 - - 300.13 5984044 1,1,1,2-tetrachloro-2,2-difluoroethane C2Cl4F2 203.829 15.786 -2177.2 -2.707 - - 318.58 560.54045 1,1,1,2-tetrachloro-2-fluoroethane C2HCl4F 185.838 30.175 -3305.1 -7.264 - - 300.46 598.64046 1,2,4,5-tetrachlorobenzene C6H2Cl4 215.892 17.146 -3321.5 -2.8941 - - 412.15 759.694047 1,2,3,5-tetrachlorobenzene C6H2Cl4 215.892 9.5629 -2692.2 -0.5514 - - 386.81 761.154048 1,2,3,4-tetrachlorobenzene C6H2Cl4 215.892 14.352 -3140.1 -2.0263 - - 396.97 772.884049 1,1,2,2-tetrachloroethane C2H2Cl4 167.848 56.236 -4461.5 -16.556 -3.5724E-10 4.0425E-06 229.35 6454050 1,1,1,2-tetrachloroethane C2H2Cl4 167.848 -1.0712 -2507.4 6.1536 -1.8763E-02 1.0462E-05 202.94 6244051 tetrachloroethylene C2Cl4 165.832 23.396 -2688.8 -5.3312 -1.1436E-10 9.2370E-07 250.8 6204052 1,1,1,2-tetrachloropropane C3H4Cl4 181.875 28.724 -3443.1 -6.7413 - - 337.46 646.864053 1,1,1,3-tetrachloropropane C3H4Cl4 181.875 28.995 -3549.7 -6.7916 - - 345.33 654.784054 1,1,2,2-tetrachloropropane C3H4Cl4 181.875 28.817 -3488 -6.7599 - - 341.48 654.514055 1,1,2,3-tetrachloropropane C3H4Cl4 181.875 29.483 -3755 -6.8867 - - 361.39 677.774056 1,2,2,3-tetrachloropropane C3H4Cl4 181.875 29.086 -3595 -6.8097 - - 349.35 662.364057 1,1,3,3-tetrachloropropane C3H4Cl4 181.875 29.286 -3653.2 -6.8479 - - 352.4 661.024058 tetrachlorothiophene C4Cl4S 221.92 22.571 -3679.7 -4.5565 -2.6662E-04 1.1279E-07 301.97 7534059 tetracontane C40H82 563.091 117.18 -15001 -32.908 - - 517.31 1068.24060 1-tetracontene C40H80 561.075 117.87 -15065 -33.116 - - 521.5 1059.14061 tetracontylamine C40H83N 578.106 8.7483 -4888.5 0 - - 674.61 1139.84062 1-tetracontyne C40H78 559.059 511.21 -60655 -148.95 - - 713.02 1041.84063 tetracosane C24H50 338.661 54.694 -7774.6 -14.212 - - 419.09 814.954064 1-tetracosene C24H48 336.645 53.066 -7625.8 -13.71 - - 421.97 814.114065 tetracosylamine C24H51N 353.676 8.7139 -4095.7 0 - - 602.76 859.724066 tetracosylbenzene C30H54 414.759 70.988 -9967.8 -19.01 - - 470.59 890.744067 tetracosylcyclohexane C30H60 420.806 71.009 -9918.6 -19.051 - - 470.03 896.024068 tetracosylcyclopentane C29H58 406.78 33.152 -5921.8 -7.7162 - - 568.29 882.044069 1-tetracosyne C24H46 334.629 52.115 -7576.5 -13.397 - - 521.02 815.114070 tetradecanal C14H28O 212.376 20.694 -4029.8 -3.8495 - - 419.93 717.324071 tetradecane C14H30 198.392 106.11 -7346.1 -35.195 1.2356E-02 -8.3950E-13 279.01 692.44072 1,4-tetradecanediol C14H30O2 230.391 9.4855 -4222.1 -0.0069 - - 543.56 790.694073 1,2-tetradecanediol C14H30O2 230.391 9.4865 -4011.5 -0.0073 - - 516.43 751.224074 1,3-tetradecanediol C14H30O2 230.391 9.4866 -4083.9 -0.0073 - - 511.15 764.794075 1,14-tetradecanediol C14H30O2 230.391 9.5079 -4150.3 -0.0071 - - 532.81 773.634076 tetradecanenitrile C14H27N 209.375 30.814 -5067.7 -6.9506 - - 471.08 745.124077 2-tetradecanethiol C14H30S 230.458 29.538 -4793 -6.6257 - - 460.08 7464078 1-tetradecanethiol C14H30S 230.458 174.49 -10525 -60.972 2.8387E-02 -4.2369E-06 437.15 753.84079 tetradecanoic acid C14H28O2 228.375 -79.311 -4693.6 43.573 -6.8469E-02 2.7919E-05 327.55 7564080 2-tetradecanol C14H30O 214.392 44.252 -5967.8 -11.165 - - 456.05 731.44081 1-tetradecanol C14H30O 214.392 130.26 -10422 -40.36 1.7910E-09 6.8167E-06 310.65 7414082 2-tetradecanone C14H28O 212.376 27.887 -4570.3 -6.0971 - - 419.44 712.654083 1-tetradecene C14H28 196.376 100.11 -7040.3 -33.05 1.1591E-02 -1.3156E-14 260.3 6924084 2-tetradecene C14H28 196.376 22.389 -3800.8 -4.5505 - - 407.01 716.274085 tetradecyl acetate C16H32O2 256.429 36.084 -6603.4 -8.0916 - - 523.92 742.94086 tetradecyl butanoate C18H36O2 284.483 42.105 -8450.1 -9.4141 - - 577.62 764.2


4087 tetrafluoroethylene C2F4 100.016 30.404 -1526.5 -8.783 -2.6364E-09 9.4381E-06 142 306.454088 1,2,2,3-tetrafluoropropane C3H4F4 116.059 25.731 -2341.4 -6.0736 - - 254.09 453.254089 1,1,3,3-tetrafluoropropane C3H4F4 116.059 25.855 -2362.8 -6.0948 - - 239.16 449.444090 1,1,2,3-tetrafluoropropane C3H4F4 116.059 25.855 -2362.8 -6.0948 - - 239.16 449.444091 1,1,2,2-tetrafluoropropane C3H4F4 116.059 25.643 -2324 -6.0619 - - 239.09 457.264092 1,1,1,2-tetrafluoropropane C3H4F4 116.059 24.75 -2077.2 -5.8473 - - 239.09 414.814093 1,1,1,3-tetrafluoropropane C3H4F4 116.059 25.807 -2364.2 -6.0916 - - 254.09 457.14094 N-tetrahexacontane C64H130 899.736 98.969 -16110 -26.483 - - 650.5 907.154095 tetrahydrofuran C4H8O 72.107 20.329 -2314.5 -4.1916 - - 164.65 540.154096 tetrahydrofurfuryl alcohol C5H10O2 102.133 -11.523 -2941.8 11.327 -2.7120E-02 1.5221E-05 193 6394097 1,2,3,4-tetrahydronaphthalene C10H12 132.205 39.917 -4132 -10.78 1.9691E-10 2.0405E-06 237.4 720.154098 tetrahydrothiophene C4H8S 88.174 31.391 -3022.5 -8.1508 1.5440E-10 2.0231E-06 176.99 631.954099 1,1,1,2-tetraiodoethane C2H2I4 533.656 32.098 -5233.6 -7.4234 - - 492 972.044100 1,1,2,2-tetraiodoethane C2H2I4 533.656 32.06 -5282.6 -7.3955 - - 496.14 963.614101 1,1,2,2-tetraiodopropane C3H4I4 547.683 31.872 -5365.5 -7.3347 - - 508.96 992.14102 1,1,2,3-tetraiodopropane C3H4I4 547.683 32.161 -5472.6 -7.3861 - - 513.09 978.294103 1,1,3,3-tetraiodopropane C3H4I4 547.683 32.161 -5472.6 -7.3861 - - 513.09 978.294104 1,1,1,3-tetraiodopropane C3H4I4 547.683 31.982 -5405.6 -7.3528 - - 510.17 983.524105 1,1,1,2-tetraiodopropane C3H4I4 547.683 31.872 -5365.5 -7.3347 - - 508.96 992.14106 1,2,2,3-tetraiodopropane C3H4I4 547.683 31.982 -5405.6 -7.3528 - - 510.17 983.524107 2,2,3,3-tetramethyl-1-butanol C8H18O 130.23 8.175 -2351.5 -0.0082 - - 423.15 616.524108 2,3,4,4-tetramethyl-2-hexanol C10H22O 158.284 8.2167 -2461.8 -0.0077 - - 366.35 624.934109 3,3,5,5-tetramethyl-2-hexanol C10H22O 158.284 8.2167 -2461 -0.0077 - - 366.23 624.724110 3,3,4,4-tetramethyl-2-pentanol C9H20O 144.257 8.1601 -2383 -0.0077 - - 357.64 620.444111 2,3,4,4-tetramethyl-2-pentanol C9H20O 144.257 8.1601 -2382.3 -0.0077 - - 357.52 620.234112 2,3,3,4-tetramethyl-2-pentanol C9H20O 144.257 8.1601 -2382.3 -0.0077 - - 357.52 620.234113 2,2,4,4-tetramethyl-3-ethylhexane C12H26 170.338 24.46 -3406.9 -5.3752 - - 347.6 660.064114 2,2,3,5-tetramethyl-3-ethylhexane C12H26 170.338 24.718 -3385.3 -5.4656 - - 343.41 651.694115 2,3,4,5-tetramethyl-3-ethylhexane C12H26 170.338 24.741 -3458.9 -5.4431 - - 349.49 657.334116 2,3,4,4-tetramethyl-3-ethylhexane C12H26 170.338 24.128 -3436 -5.2591 - - 353.2 671.224117 2,2,5,5-tetramethyl-3-ethylhexane C12H26 170.338 25.353 -3335.5 -5.6889 - - 333.61 632.164118 2,2,3,4-tetramethyl-3-ethylhexane C12H26 170.338 24.292 -3421.4 -5.3165 - - 350.4 665.644119 2,2,4,5-tetramethyl-3-ethylhexane C12H26 170.338 25.224 -3418.6 -5.6129 - - 341.76 642.084120 2,2,4,4-tetramethyl-3-ethylpentane C11H24 156.312 23.46 -3181.9 -5.104 - - 331.64 643.214121 2,2,3,4-tetramethyl-3-ethylpentane C11H24 156.312 23.216 -3203.7 -5.0179 - - 335.82 651.734122 2,2,5,5-tetramethyl-3-hexanol C10H22O 158.284 8.2176 -2355.6 -0.008 - - 350.53 597.944123 3,4,4,5-tetramethyl-3-hexanol C10H22O 158.284 8.2162 -2525.6 -0.0075 - - 375.84 641.124124 2,4,4,5-tetramethyl-3-hexanol C10H22O 158.284 8.293 -2561.1 -0.0076 - - 376.84 637.554125 2,3,4,4-tetramethyl-3-hexanol C10H22O 158.284 8.2162 -2520.3 -0.0075 - - 375.05 639.774126 3,4,5,5-tetramethyl-3-hexanol C10H22O 158.284 8.2165 -2488.4 -0.0076 - - 370.31 631.674127 2,2,4,4-tetramethyl-3-hexanol C10H22O 158.284 8.2167 -2461.8 -0.0077 - - 366.35 624.934128 2,2,3,5-tetramethyl-3-hexanol C10H22O 158.284 8.2146 -2729.2 -0.0069 - - 406.16 692.844129 2,2,3,4-tetramethyl-3-hexanol C10H22O 158.284 8.2166 -2472.5 -0.0076 - - 367.93 627.634130 2,3,5,5-tetramethyl-3-hexanol C10H22O 158.284 8.2162 -2524.8 -0.0075 - - 375.72 640.924131 2,2,4,4-tetramethyl-3-isopropylpentane C12H26 170.338 24.412 -3341.4 -5.3864 - - 342.33 655.974132 2,2,3,4-tetramethyl-3-isopropylpentane C12H26 170.338 23.993 -3377 -5.2394 - - 349.3 670.014133 2,2,3,4-tetramethyl-3-pentanol C9H20O 144.257 8.1604 -2352.6 -0.0078 - - 353.06 612.54134 2,2,4,4-tetramethyl-3-pentanol C9H20O 144.257 8.1608 -2314.7 -0.0079 - - 347.38 602.644135 2,3,3,4-tetramethyl-4-ethylhexane C12H26 170.338 24.128 -3436 -5.2591 - - 353.2 671.224136 2,2,3,5-tetramethyl-4-ethylhexane C12H26 170.338 25.179 -3422.3 -5.597 - - 342.47 643.474137 1,1,cis-2,trans-4-tetramethylcyclopentane C9H18 126.242 17.783 -2477.5 -3.361 - - 312.85 597.884138 1,2,2,cis-3-tetramethylcyclopentane C9H18 126.242 17.887 -2531.8 -3.3849 - - 319.1 609.744139 1,1,cis-2,trans-3-tetramethylcyclopentane C9H18 126.242 17.783 -2477.5 -3.361 - - 312.85 597.884140 1,1,cis-2,cis-3-tetramethylcyclopentane C9H18 126.242 17.887 -2531.8 -3.3849 - - 319.1 609.744141 1,1,2,2-tetramethylcyclopentane C9H18 126.242 17.77 -2499.4 -3.3487 - - 315.36 609.384142 2,2,6,6-tetramethylheptane C11H24 156.312 24.505 -3162.5 -5.4453 - - 320.8 614.864143 2,3,3,5-tetramethylheptane C11H24 156.312 24.248 -3255.6 -5.3231 - - 331.04 629.044144 2,3,3,4-tetramethylheptane C11H24 156.312 23.991 -3278 -5.2323 - - 335.26 637.454145 2,2,3,4-tetramethylheptane C11H24 156.312 24.248 -3255.6 -5.3231 - - 331.04 629.044146 2,2,5,6-tetramethylheptane C11H24 156.312 24.559 -3229.7 -5.433 - - 326.12 619.244147 2,3,4,4-tetramethylheptane C11H24 156.312 24.161 -3263 -5.2924 - - 332.44 631.844148 2,2,5,5-tetramethylheptane C11H24 156.312 24.368 -3173.2 -5.3966 - - 322.9 619.084149 2,4,5,5-tetramethylheptane C11H24 156.312 24.248 -3255.6 -5.3231 - - 331.04 629.044150 2,2,4,6-tetramethylheptane C11H24 156.312 24.873 -3204.8 -5.5443 - - 321.33 609.724151 2,3,3,6-tetramethylheptane C11H24 156.312 24.292 -3251.9 -5.3385 - - 330.33 627.644152 3,3,4,4-tetramethylheptane C11H24 156.312 23.591 -3238.9 -5.122 - - 335.5 644.464153 2,2,3,3-tetramethylheptane C11H24 156.312 23.757 -3224.2 -5.1806 - - 332.7 638.824154 3,4,4,5-tetramethylheptane C11H24 156.312 23.865 -3289.2 -5.188 - - 337.37 641.654155 2,2,3,6-tetramethylheptane C11H24 156.312 24.514 -3233.4 -5.417 - - 326.82 620.644156 3,3,5,5-tetramethylheptane C11H24 156.312 23.757 -3224.2 -5.1806 - - 332.7 638.824157 3,3,4,5-tetramethylheptane C11H24 156.312 24.033 -3274.2 -5.2472 - - 334.55 636.044158 2,4,4,5-tetramethylheptane C11H24 156.312 24.336 -3248.2 -5.354 - - 329.63 626.244159 2,2,3,5-tetramethylheptane C11H24 156.312 24.336 -3248.2 -5.354 - - 329.63 626.24


4160 2,3,4,5-tetramethylheptane C11H24 156.312 24.44 -3313.4 -5.3596 - - 334.28 629.224161 2,4,4,6-tetramethylheptane C11H24 156.312 24.789 -3211.4 -5.5144 - - 322.6 612.244162 2,3,5,6-tetramethylheptane C11H24 156.312 24.616 -3298.3 -5.4217 - - 331.46 623.654163 2,3,5,5-tetramethylheptane C11H24 156.312 24.424 -3240.8 -5.3854 - - 328.22 623.444164 2,2,4,4-tetramethylheptane C11H24 156.312 24.188 -3187.7 -5.3331 - - 325.7 624.724165 2,3,4,6-tetramethylheptane C11H24 156.312 24.66 -3294.5 -5.4375 - - 330.75 622.264166 2,2,4,5-tetramethylheptane C11H24 156.312 24.559 -3229.7 -5.433 - - 326.12 619.244167 2,2,4,5-tetramethylhexane C10H22 142.285 44.331 -3742.2 -12.716 7.0194E-04 2.8949E-06 307.15 598.54168 2,2,4,4-tetramethylhexane C10H22 142.285 120.05 -5576.4 -44.295 3.2983E-02 -9.2000E-06 308.15 610.24169 2,2,3,3-tetramethylhexane C10H22 142.285 110.52 -5453 -40.21 2.8578E-02 -7.5620E-06 314.15 6234170 2,2,3,4-tetramethylhexane C10H22 142.285 64.641 -4283.7 -21.222 9.7824E-03 -7.4964E-07 314.15 620.44171 3,3,4,4-tetramethylhexane C10H22 142.285 70.983 -4451.2 -23.98 1.3216E-02 -2.2933E-06 320.15 646.74172 2,3,4,4-tetramethylhexane C10H22 142.285 62.652 -4244.9 -20.417 9.1248E-03 -5.8440E-07 315.15 626.64173 2,3,3,5-tetramethylhexane C10H22 142.285 39.564 -3638.6 -10.8 -7.8227E-04 3.2261E-06 310.15 610.14174 2,3,3,4-tetramethylhexane C10H22 142.285 56.257 -4099.4 -17.787 6.6874E-03 2.1253E-07 318.15 633.14175 2,3,4,5-tetramethylhexane C10H22 142.285 40.465 -3728.9 -11.065 -8.8788E-04 3.3247E-06 313.15 613.24176 2,2,5,5-tetramethylhexane C10H22 142.285 15.164 -2983.7 -0.5218 -1.2202E-02 8.0498E-06 300 581.44177 2,2,3,5-tetramethylhexane C10H22 142.285 11.059 -2927.2 1.0937 -1.3086E-02 7.9386E-06 308.15 601.34178 1,3,5,8-tetramethylnaphthalene C14H16 184.281 18.816 -3892.2 -3.3555 - - 434.15 810.544179 1,2,4,6-tetramethylnaphthalene C14H16 184.281 5.0738 -2642.9 0.8389 - - 421.15 810.544180 1,2,3,6-tetramethylnaphthalene C14H16 184.281 6.9735 -2815.6 0.2591 - - 423.15 810.544181 1,4,5,8-tetramethylnaphthalene C14H16 184.281 18.816 -3892.2 -3.3555 - - 434.15 810.544182 1,2,3,4-tetramethylnaphthalene C14H16 184.281 5.0738 -2642.9 0.8389 - - 421.15 810.544183 1,2,5,8-tetramethylnaphthalene C14H16 184.281 8.9462 -2994.9 -0.3431 - - 425.15 810.544184 1,2,4,7-tetramethylnaphthalene C14H16 184.281 5.0738 -2642.9 0.8389 - - 421.15 810.544185 1,2,5,6-tetramethylnaphthalene C14H16 184.281 5.0738 -2642.9 0.8389 - - 421.15 810.544186 1,4,6,7-tetramethylnaphthalene C14H16 184.281 18.816 -3892.2 -3.3555 - - 434.15 810.544187 2,3,5,5-tetramethyloctane C12H26 170.338 25.308 -3481.2 -5.6139 - - 346.33 645.034188 2,4,4,7-tetramethyloctane C12H26 170.338 25.814 -3440.8 -5.792 - - 338.57 629.874189 2,3,4,6-tetramethyloctane C12H26 170.338 25.638 -3529.8 -5.6986 - - 347.47 641.234190 2,4,5,5-tetramethyloctane C12H26 170.338 25.443 -3470.1 -5.6614 - - 344.21 640.894191 2,3,4,4-tetramethyloctane C12H26 170.338 25.264 -3485 -5.5982 - - 347.04 646.414192 2,3,3,7-tetramethyloctane C12H26 170.338 25.264 -3485 -5.5982 - - 347.04 646.414193 2,3,3,6-tetramethyloctane C12H26 170.338 25.264 -3485 -5.5982 - - 347.04 646.414194 2,3,3,5-tetramethyloctane C12H26 170.338 25.353 -3477.5 -5.6296 - - 345.62 643.654195 2,3,3,4-tetramethyloctane C12H26 170.338 25.044 -3503.6 -5.5213 - - 350.56 653.294196 2,2,7,7-tetramethyloctane C12H26 170.338 25.432 -3396.7 -5.6886 - - 338.15 635.14197 2,3,4,7-tetramethyloctane C12H26 170.338 25.684 -3526 -5.7145 - - 346.77 639.864198 3,3,4,6-tetramethyloctane C12H26 170.338 25.264 -3485 -5.5982 - - 347.04 646.414199 4,4,5,5-tetramethyloctane C12H26 170.338 24.763 -3451.3 -5.4533 - - 348.68 655.894200 3,4,5,6-tetramethyloctane C12H26 170.338 25.459 -3544.9 -5.6356 - - 350.31 646.714201 3,4,5,5-tetramethyloctane C12H26 170.338 25.219 -3488.7 -5.5827 - - 347.74 647.784202 3,4,4,6-tetramethyloctane C12H26 170.338 25.308 -3481.2 -5.6139 - - 346.33 645.034203 3,4,4,5-tetramethyloctane C12H26 170.338 25.044 -3503.6 -5.5213 - - 350.56 653.294204 3,3,6,6-tetramethyloctane C12H26 170.338 25.217 -3413.7 -5.6127 - - 341.45 641.614205 2,4,4,6-tetramethyloctane C12H26 170.338 25.767 -3444.4 -5.7753 - - 339.27 631.254206 3,3,5,5-tetramethyloctane C12H26 170.338 24.892 -3440.3 -5.4988 - - 346.58 651.734207 2,4,5,7-tetramethyloctane C12H26 170.338 26.042 -3497.2 -5.8406 - - 341.31 629.324208 3,3,4,5-tetramethyloctane C12H26 170.338 25.175 -3492.4 -5.5672 - - 348.45 649.164209 3,3,4,4-tetramethyloctane C12H26 170.338 24.677 -3458.6 -5.4234 - - 350.09 658.664210 2,5,6,6-tetramethyloctane C12H26 170.338 25.264 -3485 -5.5982 - - 347.04 646.414211 2,5,5,6-tetramethyloctane C12H26 170.338 25.353 -3477.5 -5.6296 - - 345.62 643.654212 2,4,6,6-tetramethyloctane C12H26 170.338 25.673 -3451.7 -5.7423 - - 340.68 6344213 2,4,5,6-tetramethyloctane C12H26 170.338 25.684 -3526 -5.7145 - - 346.77 639.864214 3,3,5,6-tetramethyloctane C12H26 170.338 25.398 -3473.8 -5.6455 - - 344.92 642.274215 2,2,6,6-tetramethyloctane C12H26 170.338 25.432 -3396.7 -5.6886 - - 338.15 635.14216 2,2,5,7-tetramethyloctane C12H26 170.338 25.767 -3444.4 -5.7753 - - 339.27 631.254217 2,2,5,6-tetramethyloctane C12H26 170.338 25.535 -3462.8 -5.6935 - - 342.8 638.144218 2,2,4,7-tetramethyloctane C12H26 170.338 25.777 -3443.7 -5.7786 - - 339.13 630.974219 2,2,5,5-tetramethyloctane C12H26 170.338 25.479 -3393.1 -5.705 - - 337.44 633.714220 2,2,3,3-tetramethylpentane C9H20 128.258 35.422 -3276 -9.5678 9.0298E-10 2.4355E-06 263.26 610.854221 2,2,3,4-tetramethylpentane C9H20 128.258 52.344 -3647.7 -16.608 6.9991E-03 -5.1010E-14 152.06 592.154222 2,3,3,4-tetramethylpentane C9H20 128.258 65.988 -4067.2 -22.199 1.2445E-02 -2.0351E-06 300 607.54223 2,2,4,4-tetramethylpentane C9H20 128.258 -3.8184 -2244.2 7.0671 -1.9644E-02 1.1435E-05 206.95 571.354224 2,3,4,6-tetramethylphenol C10H14O 150.221 26.857 -4234.2 -5.8422 - - 434.4 743.74225 2,3,5,6-tetramethylphenol C10H14O 150.221 26.942 -4225.8 -5.8715 - - 432.78 740.864226 2,3,4,5-tetramethylphenol C10H14O 150.221 26.444 -4276.1 -5.7 - - 442.49 757.924227 tetramethylsilane C4H12Si 88.224 27.276 -2108.1 -7.124 -4.0697E-11 3.1382E-06 174.07 450.44228 tetranitromethane CN4O8 196.034 -2.1747 -2515.1 6.4929 -1.7444E-02 9.0071E-06 287.05 5404229 tetraphenylethylene C26H20 332.445 -35.577 -4722.6 20.148 -2.2596E-02 6.5760E-06 496.15 9964230 tetratriacontane C34H70 478.93 99.772 -12745 -27.801 - - 486.69 950.884231 1-tetratriacontene C34H68 476.914 98.543 -12636 -27.423 - - 490.58 946.564232 tetratriacontylamine C34H71N 493.945 8.7444 -4639 0 - - 679.36 1008.4


4233 tetratriacontylbenzene C40H74 555.028 118.15 -15238 -33.135 - - 525.22 1029.44234 tetratriacontylcyclohexane C40H80 561.075 116.02 -15003 -32.514 - - 524.85 1039.84235 tetratriacontylcyclopentane C39H78 547.048 23.293 -4253.3 -5.1905 - - 564.69 1025.14236 1-tetratriacontyne C34H66 474.898 260.27 -30190 -75.527 - - 641.02 936.744237 2-thianonadecane C18H38S 286.566 7.74 -3750.6 0 - - 472.15 7904238 (1-thiapropyl)-benzene C8H10S 138.233 18.903 -3158.3 -3.5144 - - 408.84 712.964239 thioacetic-acid C2H4OS 76.119 139.8 -6926.8 -48.917 1.9908E-02 1.4987E-06 313.15 577.344240 thiophene C4H4S 84.142 36.602 -2979.4 -10.104 1.1445E-09 3.2472E-06 234.94 579.354241 threo-4,4-dimethyl-2,3-pentanediol C7H16O2 132.203 9.357 -3484.2 -0.0079 - - 443.35 710.34242 p -tolualdehyde C8H8O 120.151 -6.7169 -3025.5 8.4112 -1.7602E-02 7.9137E-06 289.85 6984243 toluene C7H8 92.141 34.077 -3037.9 -9.1635 1.0289E-11 2.7035E-06 178.18 591.794244 toluene diisocyanate C9H6N2O2 174.159 -18.293 -3653.7 14.544 -2.8216E-02 1.2344E-05 287.04 7374245 toluenediamine C7H10N2 122.17 43.854 -5493 -11.472 -3.9637E-10 1.2598E-06 371.25 8044246 p -toluic acid C8H8O2 136.15 -67.659 -2233.9 33.347 -3.7709E-02 1.3130E-05 452.75 7734247 o -toluic acid C8H8O2 136.15 -35.882 -3235.4 21.133 -3.0165E-02 1.1587E-05 376.85 7514248 m -toluidine C7H9N 107.155 7.0317 -3203.4 2.3006 -9.7791E-03 4.6824E-06 242.75 709.154249 o -toluidine C7H9N 107.155 96.569 -6264.3 -32.263 1.2361E-02 6.2915E-13 249.47 694.154250 p -toluidine C7H9N 107.155 -13.993 -2579.5 10.832 -1.7705E-02 7.6741E-06 316.9 693.154251 1,trans-2,trans-3,cis-4-tetramethylcyclopentane C9H18 126.242 17.85 -2483.5 -3.3855 - - 313.49 592.684252 1,trans-2,cis-3,trans-4-tetramethylcyclopentane C9H18 126.242 17.802 -2459.1 -3.3744 - - 310.67 587.414253 1,trans-2,trans-4-trimethylcyclohexane C9H18 126.242 10.59 -2049 -1.0559 - - 301.53 611.864254 triacontane C30H62 422.822 81.302 -10688 -22.257 - - 462.55 891.094255 1-triacontene C30H60 420.806 79.98 -10569 -21.848 - - 466.03 887.644256 triacontylamine C30H63N 437.837 8.7353 -4444.4 0 - - 631.56 941.884257 triacontylbenzene C36H66 498.92 101.24 -13264 -28.11 - - 505.59 965.654258 triacontylcyclohexane C36H72 504.968 100.73 -13177 -27.983 - - 505.19 972.994259 triacontylcyclopentane C35H70 490.941 27.614 -5046.9 -6.2929 - - 575.65 959.654260 1-triacontyne C30H58 418.791 149.58 -17846 -42.665 - - 593.02 882.794261 1,2,3-tribromo-2-methylpropane C4H7Br3 294.812 32.485 -4532 -7.5804 - - 402.37 736.764262 1,1,1-tribromo-2-methylpropane C4H7Br3 294.812 32.225 -4424.2 -7.5327 - - 395.6 731.864263 1,1,3-tribromo-2-methylpropane C4H7Br3 294.812 32.593 -4527.8 -7.6031 - - 399.37 723.924264 1,1,2-tribromo-2-methylpropane C4H7Br3 294.812 32.512 -4597 -7.586 - - 409.87 758.114265 1,1,3-tribromobutane C4H7Br3 294.812 32.593 -4527.8 -7.6031 - - 399.37 723.924266 2,3,3-tribromobutane C4H7Br3 294.812 32.113 -4358.9 -7.5116 - - 390.21 721.954267 1,3,3-tribromobutane C4H7Br3 294.812 31.871 -4182.3 -7.464 - - 373.64 684.474268 1,2,4-tribromobutane C4H7Br3 294.812 32.737 -4560.2 -7.6304 - - 399.75 717.584269 1,2,2-tribromobutane C4H7Br3 294.812 32.38 -4470.1 -7.5609 - - 397.28 727.54270 1,1,2-tribromobutane C4H7Br3 294.812 32.607 -4536.1 -7.6057 - - 400.05 725.154271 1,1,1-tribromobutane C4H7Br3 294.812 32.333 -4442.1 -7.552 - - 394.98 723.314272 1,2,3-tribromobutane C4H7Br3 294.812 32.671 -4574.5 -7.6177 - - 403.17 730.784273 1,1,4-tribromobutane C4H7Br3 294.812 32.751 -4568.5 -7.633 - - 400.42 718.774274 1,1,1-tribromodecane C10H19Br3 378.973 32.825 -5419.8 -7.4738 - - 478.95 786.934275 1,1,1-tribromododecane C12H23Br3 407.027 31.396 -5560.6 -6.9759 - - 537.25 804.014276 1,1,1-tribromoeicosane C20H39Br3 519.242 31.16 -6296 -6.8028 - - 619.18 874.14277 1,1,1-tribromoethane C2H3Br3 266.758 32.455 -4126.8 -7.6711 - - 364.27 698.324278 1,1,2-tribromoethane C2H3Br3 266.758 33.013 -4353.4 -7.7722 - - 378.65 709.94279 1,1,1-tribromoheptadecane C17H33Br3 477.161 31.623 -6143.3 -6.9458 - - 592.79 847.654280 1,1,1-tribromoheptane C7H13Br3 336.892 32.476 -4931.9 -7.4773 - - 438.66 756.894281 1,1,1-tribromohexadecane C16H31Br3 463.134 31.655 -6050.3 -6.9674 - - 582.44 838.474282 1,1,1-tribromohexane C6H11Br3 322.865 32.397 -4768.6 -7.4918 - - 424.55 746.324283 1,1,1-tribromononadecane C19H37Br3 505.215 31.372 -6258.5 -6.8632 - - 610.31 864.194284 1,1,1-tribromononane C9H17Br3 364.946 32.704 -5263.7 -7.4715 - - 466.3 777.844285 1,1,1-tribromooctadecane C18H35Br3 491.188 31.531 -6213.4 -6.9115 - - 602.09 856.214286 1,1,1-tribromooctane C8H15Br3 350.919 32.586 -5100.6 -7.472 - - 452.86 767.844287 1,1,1-trichloro-2,2-difluoroethane C2HCl3F2 169.384 17.149 -2169.9 -3.1503 - - 259.29 530.74288 1,1,2-trichloro-2-fluoroethane C2H2Cl3F 151.394 27.863 -2931.5 -6.5872 - - 287.75 552.934289 1,1,1-trichloro-2-fluoroethane C2H2Cl3F 151.394 7.3234 -2196.8 1.7372 -1.0298E-02 6.5023E-06 173 5654290 1,1,3-trichloro-2-methylpropane C4H7Cl3 161.457 28.479 -3380.7 -6.666 - - 331.4 620.864291 1,1,2-trichloro-2-methylpropane C4H7Cl3 161.457 28.279 -3349.1 -6.6313 - - 332.19 635.654292 1,2,3-trichloro-2-methylpropane C4H7Cl3 161.457 28.744 -3548.2 -6.7206 - - 348.48 659.524293 1,1,1-trichloro-2-methylpropane C4H7Cl3 161.457 28.229 -3325.6 -6.6212 - - 330.06 631.614294 trichloroacetaldehyde C2HCl3O 147.387 -0.9737 -2255.3 5.7694 -1.6755E-02 9.6236E-06 216 5654295 trichloroacetyl chloride C2Cl4O 181.831 -13.23 -2031.6 10.702 -2.0537E-02 1.0411E-05 273.15 5904296 1,2,4-trichlorobenzene C6H3Cl3 181.447 15.595 -2892 -2.5549 2.0384E-04 -7.0601E-14 290.15 7254297 1,3,5-trichlorobenzene C6H3Cl3 181.447 13.429 -2764.3 -1.7922 - - 360.37 719.024298 1,2,3-trichlorobenzene C6H3Cl3 181.447 13.479 -2825.6 -1.8025 - - 368.03 734.254299 1,1,3-trichlorobutane C4H7Cl3 161.457 28.575 -3425.8 -6.6854 - - 335.43 628.344300 1,1,4-trichlorobutane C4H7Cl3 161.457 28.695 -3452.7 -6.7067 - - 336.07 623.154301 1,3,3-trichlorobutane C4H7Cl3 161.457 28.429 -3395 -6.6577 - - 334.7 633.654302 1,2,4-trichlorobutane C4H7Cl3 161.457 29.066 -3634.3 -6.7811 - - 352.2 652.824303 1,2,3-trichlorobutane C4H7Cl3 161.457 28.928 -3598.3 -6.756 - - 350.84 656.994304 1,2,2-trichlorobutane C4H7Cl3 161.457 28.795 -3573.7 -6.7306 - - 350.77 663.824305 1,1,1-trichlorodecane C10H19Cl3 245.618 29.549 -4441.9 -6.732 - - 429.21 724.19


4306 1,1,1-trichlorododecane C12H23Cl3 273.672 29.948 -4782.8 -6.7773 - - 458.35 751.554307 1,1,1-trichloroeicosane C20H39Cl3 385.887 30.232 -5670.4 -6.7124 - - 546.31 841.034308 1,1,2-trichloroethane C2H3Cl3 133.403 25.085 -2736.8 -5.9182 2.5155E-10 1.1831E-06 236.5 6024309 1,1,1-trichloroethane C2H3Cl3 133.403 36.547 -2842.1 -10.205 -2.6369E-09 3.7075E-06 242.75 5454310 trichloroethylene C2HCl3 131.387 23.673 -2376.3 -5.8275 1.9586E-03 2.8882E-14 188.4 5714311 trichlorofluoromethane CCl3F 137.367 44.088 -2502.2 -14.193 7.8086E-03 1.3769E-13 162.04 471.24312 1,1,1-trichloroheptadecane C17H33Cl3 343.807 30.469 -5448.3 -6.8074 - - 518.22 808.74313 1,1,1-trichloroheptane C7H13Cl3 203.538 28.886 -3886.7 -6.6632 - - 380.47 676.244314 1,1,1-trichlorohexadecane C16H31Cl3 329.78 30.445 -5343.6 -6.8171 - - 507.82 798.284315 1,1,1-trichlorohexane C6H11Cl3 189.511 28.652 -3688.6 -6.6422 - - 362.48 657.174316 1,1,1-trichlorononadecane C19H37Cl3 371.86 30.369 -5613.5 -6.7564 - - 537.5 830.054317 1,1,1-trichlorononane C9H17Cl3 231.591 29.344 -4268.7 -6.7101 - - 414.26 710.314318 1,1,1-trichlorooctadecane C18H35Cl3 357.833 30.449 -5541.9 -6.7883 - - 528.39 819.74319 1,1,1-trichlorooctane C8H15Cl3 217.565 29.117 -4080.3 -6.686 - - 397.73 693.914320 1,1,1-trichloropentadecane C15H29Cl3 315.753 30.371 -5220.9 -6.8169 - - 496.44 787.144321 1,1,1-trichloropentane C5H9Cl3 175.484 28.399 -3477.5 -6.6199 - - 342.98 635.094322 1,1,1-trichloropropane C3H5Cl3 147.43 27.875 -3043.5 -6.5794 - - 301.87 585.434323 1,1,3-trichloropropane C3H5Cl3 147.43 28.914 -3451.9 -6.7847 - - 334.95 635.014324 1,2,3-trichloropropane C3H5Cl3 147.43 -3.9501 -2450.1 6.6887 -1.4991E-02 7.3402E-06 258.45 6524325 1,2,2-trichloropropane C3H5Cl3 147.43 28.235 -3195.8 -6.6542 - - 315.53 611.684326 1,1,2-trichloropropane C3H5Cl3 147.43 28.545 -3304.4 -6.7142 - - 323.44 619.964327 1,1,1-trichlorotetradecane C14H27Cl3 301.726 30.255 -5082.2 -6.8084 - - 484.11 775.244328 1,1,1-trichlorotridecane C13H25Cl3 287.699 30.116 -4938.5 -6.7953 - - 471.67 763.824329 1,1,1-trichloroundecane C11H21Cl3 259.645 29.757 -4616.7 -6.7557 - - 444.19 738.374330 tricosane C23H48 324.634 51.069 -7358.8 -13.117 - - 410.84 803.124331 1-tricosene C23H46 322.618 49.381 -7203.6 -12.598 - - 413.55 802.724332 tricosylamine C23H49N 339.649 8.7139 -4031.5 0 - - 595.13 846.994333 tricosylbenzene C29H52 400.732 65.94 -9426.5 -17.485 - - 463.99 880.454334 tricosylcyclohexane C29H58 406.78 66.797 -9451.6 -17.781 - - 463.45 884.214335 tricosylcyclopentane C28H56 392.753 33.784 -6002.8 -7.8784 - - 564.97 871.874336 1-tricosyne C23H44 320.602 42.987 -6628.1 -10.636 - - 509.02 804.424337 1-tridecanal C13H26O 198.349 161.5 -9766 -55.591 2.1036E-02 5.5498E-13 288.15 7004338 tridecane C13H28 184.365 49.239 -4964.9 -13.769 -2.1146E-09 2.5902E-06 267.76 675.84339 1,4-tridecanediol C13H28O2 216.364 9.561 -4177 -0.0071 - - 532.6 776.554340 1,2-tridecanediol C13H28O2 216.364 9.5621 -3963.9 -0.0075 - - 505.43 736.934341 1,13-tridecanediol C13H28O2 216.364 9.5925 -4109.4 -0.0073 - - 521.92 759.194342 1,3-tridecanediol C13H28O2 216.364 9.5622 -4037.2 -0.0075 - - 500.6 750.554343 tridecanenitrile C13H25N 195.349 30.679 -4923.7 -6.9386 - - 458.66 733.044344 1-tridecanethiol C13H28S 216.431 177.15 -10227 -62.559 3.1360E-02 -5.3595E-06 424.15 742.134345 2-tridecanethiol C13H28S 216.431 28.313 -4529.6 -6.294 - - 445.68 7344346 tridecanoic acid C13H26O2 214.348 34.156 -5608.9 -7.8385 - - 455.29 746.594347 1-tridecanol C13H28O 200.365 119.22 -9581 -36.776 1.4106E-09 6.2604E-06 303.75 7314348 2-tridecanol C13H28O 200.365 43.138 -5704.1 -10.872 - - 442.28 718.64349 2-tridecanone C13H26O 198.349 28.075 -4384.2 -6.2334 - - 405.17 707.264350 1-tridecene C13H26 182.349 8.1909 -3711.5 2.5607 -1.2858E-02 6.2798E-06 250.08 6754351 triethyl phosphate C6H15O4P 182.157 41.613 -4248.8 -11.157 - - 216 7944352 triethylamine C6H15N 101.192 8.8604 -2248.2 1.2692 -1.1021E-02 7.4404E-06 158.45 535.154353 1,2,4-triethylbenzene C12H18 162.275 18.265 -3189.4 -3.3016 - - 319.15 684.374354 1,3,5-triethylbenzene C12H18 162.275 -396.91 9036.3 163.48 -1.4157E-01 4.5564E-05 418.15 682.284355 1,2,3-triethylbenzene C12H18 162.275 -358.02 7902.2 147.83 -1.2821E-01 4.1279E-05 419.15 684.374356 triethylene glycol C6H14O4 150.175 13.355 -3838.7 -1.3933 1.4247E-10 9.8759E-07 265.79 7004357 triethylene glycol dimethyl ether C8H18O4 178.229 9.9777 -4378.5 3.293 -1.9174E-02 9.9170E-06 229.35 6514358 triethylene tetramine C6H18N4 146.237 -6.5589 -5177.8 11.362 -2.9298E-02 1.3055E-05 285.15 7184359 triethylenediamine C6H12N2 112.175 57.648 -4963.1 -16.755 1.7547E-07 3.6887E-06 434.25 6554360 3,3,4-triethylhexane C12H26 170.338 25.132 -3567.5 -5.5237 - - 355.17 656.254361 1,1,1-trifluoro-2-methylpropane C4H7F3 112.095 24.919 -2166.4 -5.8814 - - 225.66 432.94362 1,1,3-trifluoro-2-methylpropane C4H7F3 112.095 25.215 -2227.9 -5.9346 - - 228.87 429.754363 1,1,2-trifluoro-2-methylpropane C4H7F3 112.095 24.919 -2166.4 -5.8814 - - 225.66 432.94364 trifluoroacetic acid C2HF3O2 114.024 63.445 -3676.9 -21.13 1.0777E-02 4.8480E-12 257.9 491.254365 1,3,3-trifluorobutane C4H7F3 112.095 25.019 -2186.8 -5.896 - - 233.21 429.824366 1,2,4-trifluorobutane C4H7F3 112.095 25.328 -2249.8 -5.9529 - - 229.68 426.874367 1,2,3-trifluorobutane C4H7F3 112.095 25.215 -2227.9 -5.9346 - - 228.87 429.754368 1,2,2-trifluorobutane C4H7F3 112.095 25.019 -2186.8 -5.896 - - 233.21 429.824369 1,1,4-trifluorobutane C4H7F3 112.095 25.328 -2249.8 -5.9529 - - 229.68 426.874370 1,1,3-trifluorobutane C4H7F3 112.095 25.215 -2227.9 -5.9346 - - 228.87 429.754371 1,1,2-trifluorobutane C4H7F3 112.095 25.215 -2227.9 -5.9346 - - 228.87 429.754372 1,1,1-trifluorobutane C4H7F3 112.095 16.498 -1808.2 -2.9968 - - 227.18 425.84373 2,3,3-trifluorobutane C4H7F3 112.095 24.919 -2166.4 -5.8814 - - 225.66 432.94374 1,1,1-trifluorodecane C10H19F3 196.256 18.967 -2934.5 -3.5718 - - 349.04 600.14375 1,1,1-trifluorododecane C12H23F3 224.31 19.226 -3230.6 -3.5907 - - 412.27 638.24376 1,1,1-trifluoroeicosane C20H39F3 336.525 23.202 -4370.6 -4.6837 - - 513.86 743.44377 1,1,1-trifluoroethane C2H3F3 84.041 27.099 -1634 -7.3449 5.3839E-09 6.0250E-06 161.85 346.254378 1,1,2-trifluoroethane C2H3F3 84.041 24.925 -2129.5 -5.8767 - - 211.07 430.91


4379 trifluoroethene C2HF3 82.025 -7.5625 -383.08 5.1939 - - 180.15 347.224380 1,1,1-trifluoroheptadecane C17H33F3 294.445 21.792 -4001 -4.2822 - - 481.84 710.64381 1,1,1-trifluoroheptane C7H13F3 154.176 17.492 -2381.3 -3.205 - - 293.82 527.94382 1,1,1-trifluorohexadecane C16H31F3 280.418 21.208 -3833.9 -4.1272 - - 468.37 698.24383 1,1,1-trifluorohexane C6H11F3 140.149 17.066 -2189.8 -3.1063 - - 272.99 498.24384 1,1,1-trifluorononadecane C19H37F3 322.498 22.714 -4244.9 -4.5454 - - 503.42 733.24385 1,1,1-trifluorononane C9H17F3 182.229 18.469 -2758.3 -3.444 - - 331.96 578.44386 1,1,1-trifluorooctadecane C18H35F3 308.471 21.846 -4003.9 -4.3301 - - 487.98 722.34387 1,1,1-trifluorooctane C8H15F3 168.203 17.932 -2563.2 -3.3129 - - 313.07 554.54388 1,1,1-trifluoropentadecane C15H29F3 266.391 20.674 -3679.6 -3.9834 - - 455.08 684.84389 1,1,1-trifluoropentane C5H9F3 126.122 16.716 -1997.7 -3.0316 - - 250.81 464.54390 1,1,1-trifluoropropane C3H5F3 98.068 15.871 -1579.5 -2.8646 - - 202.91 3924391 1,1,3-trifluoropropane C3H5F3 98.068 24.779 -2050.3 -5.8471 - - 211.17 401.664392 1,2,3-trifluoropropane C3H5F3 98.068 24.779 -2050.3 -5.8471 - - 211.17 401.664393 1,2,2-trifluoropropane C3H5F3 98.068 24.498 -1992.7 -5.7988 - - 221.94 404.584394 1,1,2-trifluoropropane C3H5F3 98.068 24.684 -2031.1 -5.8342 - - 210.4 404.564395 1,1,1-trifluorotetradecane C14H27F3 252.364 20.227 -3545.9 -3.8581 - - 442.12 670.44396 1,1,1-trifluorotridecane C13H25F3 238.337 19.686 -3378.5 -3.7158 - - 427.04 654.94397 1,1,1-trifluoroundecane C11H21F3 210.283 18.696 -3055.1 -3.4541 - - 395.47 6204398 triheptadecylamine C51H105N 732.402 9.3273 -5177.5 0 - - 696.5 1378.54399 triheptylamine C21H45N 311.595 9.3114 -3878.6 0 - - 521.97 744.724400 N-trihexacontane C63H128 885.709 99.155 -16048 -26.562 - - 647.6 904.154401 1,1,1-triiodododecane C12H23I3 548.028 29.95 -6181.2 -6.549 - - 648.17 996.024402 1,1,1-triiododononadecane C19H37I3 646.216 30.606 -7564.3 -6.5611 - - 787.75 1134.54403 1,1,1-triiodoeicosane C20H39I3 660.243 30.516 -7705.8 -6.5245 - - 806.85 11574404 1,1,1-triiodoethane C2H3I3 407.759 30.87 -4355.3 -7.2267 - - 416.19 838.14405 1,1,2-triiodoethane C2H3I3 407.759 31.098 -4439.7 -7.2612 - - 419.89 825.884406 1,1,1-triiodoheptane C7H13I3 477.894 30.941 -5291.5 -7.0406 - - 508.24 912.734407 1,1,1-triiodohexadecane C16H31I3 604.136 30.542 -7031.9 -6.6001 - - 728.84 1071.44408 1,1,1-triiodohexane C6H11I3 463.867 30.841 -5088.8 -7.052 - - 489.54 897.234409 1,1,1-triiodononane C9H17I3 505.947 31.222 -5715.4 -7.0426 - - 545.97 944.84410 1,1,1-triiodooctadecane C18H35I3 632.189 30.636 -7402.8 -6.585 - - 768.35 1112.74411 1,1,1-triiodooctane C8H15I3 491.921 31.07 -5500.7 -7.0381 - - 527.06 928.584412 1,1,1-triiodopentadecane C15H29I3 590.109 30.432 -6828.6 -6.5948 - - 708.82 1051.74413 1,1,1-triiodopentane C5H9I3 449.84 30.776 -4893.3 -7.0741 - - 470.97 882.044414 1,1,1-triiodopropane C3H5I3 421.786 30.783 -4526.1 -7.159 - - 434.29 852.514415 1,1,3-triiodopropane C3H5I3 421.786 31.055 -4619.2 -7.206 - - 438.15 841.024416 1,2,2-triiodopropane C3H5I3 421.786 30.783 -4526.1 -7.159 - - 434.29 852.514417 1,2,3-triiodopropane C3H5I3 421.786 31.055 -4619.2 -7.206 - - 438.15 841.024418 1,1,2-triiodopropane C3H5I3 421.786 30.946 -4583.7 -7.1882 - - 437.04 848.184419 1,1,1-triiodotetradecane C14H27I3 576.082 30.292 -6617.3 -6.5832 - - 688.68 1032.64420 1,1,1-triiodotridecane C13H25I3 562.055 30.129 -6400.7 -6.5674 - - 668.45 10144421 1,1,1-triiodoundecane C11H21I3 534.001 29.764 -5961 -6.5299 - - 627.87 978.494422 trimellitic anhydride C9H4O5 192.128 -39.682 -5488.7 23.878 -3.1856E-02 1.0428E-05 438.15 8904423 trimethyl phosphate C3H9O4P 140.076 14.315 -2814.7 -2.0209 - - 227 7644424 trimethyl silane C3H10Si 74.197 4.9825 -1483.1 2.4501 -1.2940E-02 1.0503E-05 137.26 4324425 2,2,3-trimethyl-1-butanol C7H16O 116.203 8.2708 -2308.8 -0.0086 - - 318.48 596.854426 2,3,3-trimethyl-1-butanol C7H16O 116.203 8.2707 -2324.9 -0.0085 - - 320.7 601.014427 2,3,3-trimethyl-1-butene C7H14 98.188 34.32 -2743.9 -9.4453 4.8805E-11 3.4012E-06 163.3 5314428 3,4,4-trimethyl-1-hexanol C9H20O 144.257 8.38 -2542.7 -0.0079 - - 369.44 624.944429 4,5,5-trimethyl-1-hexanol C9H20O 144.257 8.3795 -2602.9 -0.0077 - - 378.19 639.754430 3,3,5-trimethyl-1-hexanol C9H20O 144.257 8.3799 -2552.8 -0.0078 - - 370.91 627.434431 3,5,5-trimethyl-1-hexanol C9H20O 144.257 8.3799 -2553.6 -0.0078 - - 371.03 627.634432 2,3,4-trimethyl-1-pentanol C8H18O 130.23 8.4064 -2510.3 -0.0084 - - 339.91 619.594433 2,2,4-trimethyl-1-pentanol C8H18O 130.23 23.365 -3459.5 -4.7818 - - 336.48 603.024434 3,4,4-trimethyl-1-pentanol C8H18O 130.23 8.3268 -2408 -0.0085 - - 329.62 606.54435 3,3,4-trimethyl-1-pentanol C8H18O 130.23 8.3268 -2408 -0.0085 - - 329.62 606.54436 2,4,4-trimethyl-1-pentanol C8H18O 130.23 19.848 -3229.3 -3.6626 - - 336.66 606.714437 2,2,3-trimethyl-1-pentanol C8H18O 130.23 29.333 -3933.9 -6.6635 - - 344.2 611.494438 2,3,3-trimethyl-1-pentanol C8H18O 130.23 8.3266 -2435.1 -0.0084 - - 333.34 613.334439 2,4,4-trimethyl-1-pentene C8H16 112.215 2.4008 -2280.1 4.5221 -1.7723E-02 1.1158E-05 179.7 5534440 2,3,3-trimethyl-1-pentene C8H16 112.215 21.538 -2593 -4.5942 - - 278.67 565.714441 3,4,4-trimethyl-1-pentene C8H16 112.215 22.116 -2599.8 -4.7903 - - 275.85 560.144442 3,3,4-trimethyl-1-pentene C8H16 112.215 22.009 -2599.5 -4.7541 - - 276.5 561.624443 2,3,4-trimethyl-1-pentene C8H16 112.215 20.57 -2544.7 -4.2668 - - 278.44 557.764444 2,3,3-trimethyl-2-butanol C7H16O 116.203 8.1192 -2107.7 -0.0089 - - 296.98 568.024445 1,3,5-trimethyl-2-ethylbenzene C11H16 148.248 19.792 -3253.6 -3.8009 - - 395.81 688.224446 2,5,6-trimethyl-2-heptanol C10H22O 158.284 8.363 -2545.7 -0.0079 - - 370.79 622.454447 2,4,6-trimethyl-2-heptanol C10H22O 158.284 8.363 -2544.9 -0.0079 - - 370.67 622.254448 4,6,6-trimethyl-2-heptanol C10H22O 158.284 8.363 -2544.9 -0.0079 - - 370.67 622.254449 2,4,4-trimethyl-2-hexanol C9H20O 144.257 8.2304 -2483.4 -0.0076 - - 368.81 634.354450 2,3,4-trimethyl-2-hexanol C9H20O 144.257 8.3087 -2519.8 -0.0077 - - 369.92 630.854451 2,5,5-trimethyl-3-ethylheptane C12H26 170.338 25.535 -3462.8 -5.6935 - - 342.8 638.14


4452 2,2,4-trimethyl-3-ethylheptane C12H26 170.338 25.443 -3470.1 -5.6614 - - 344.21 640.894453 2,2,3-trimethyl-3-ethylheptane C12H26 170.338 24.763 -3451.3 -5.4533 - - 348.68 655.894454 2,4,5-trimethyl-3-ethylheptane C12H26 170.338 25.593 -3533.6 -5.6827 - - 348.18 642.64455 2,3,4-trimethyl-3-ethylheptane C12H26 170.338 24.958 -3511.1 -5.4911 - - 351.98 656.054456 3,4,4-trimethyl-3-ethylheptane C12H26 170.338 24.551 -3469.7 -5.3791 - - 352.2 662.824457 2,3,5-trimethyl-3-ethylheptane C12H26 170.338 25.197 -3490.5 -5.5749 - - 348.09 648.474458 2,4,6-trimethyl-3-ethylheptane C12H26 170.338 25.821 -3514.8 -5.763 - - 344.64 635.764459 2,3,4-trimethyl-3-ethylhexane C11H24 156.312 23.783 -3296.7 -5.1589 - - 338.77 644.454460 2,2,5-trimethyl-3-ethylhexane C11H24 156.312 24.514 -3233.4 -5.417 - - 326.82 620.644461 2,3,5-trimethyl-3-ethylhexane C11H24 156.312 24.248 -3255.6 -5.3231 - - 331.04 629.044462 2,4,4-trimethyl-3-ethylhexane C11H24 156.312 24.161 -3263 -5.2924 - - 332.44 631.844463 2,2,4-trimethyl-3-ethylhexane C11H24 156.312 24.292 -3251.9 -5.3385 - - 330.33 627.644464 2,2,3-trimethyl-3-ethylhexane C11H24 156.312 23.757 -3224.2 -5.1806 - - 332.7 638.824465 3,5,5-trimethyl-3-heptanol C10H22O 158.284 8.286 -2524.1 -0.0077 - - 371.78 629.124466 2,2,3-trimethyl-3-heptanol C10H22O 158.284 8.2865 -2472.4 -0.0079 - - 364.17 616.234467 2,2,6-trimethyl-3-heptanol C10H22O 158.284 8.3631 -2528.5 -0.0079 - - 368.29 618.254468 2,3,6-trimethyl-3-heptanol C10H22O 158.284 8.3631 -2528.5 -0.0079 - - 368.29 618.254469 2,2,4-trimethyl-3-hexanol C9H20O 144.257 8.3099 -2390.9 -0.0081 - - 350.99 598.564470 2,2,5-trimethyl-3-hexanol C9H20O 144.257 8.3103 -2342.3 -0.0083 - - 343.84 586.384471 2,2,3-trimethyl-3-hexanol C9H20O 144.257 8.2313 -2378.3 -0.0079 - - 353.18 607.474472 2,3,5-trimethyl-3-hexanol C9H20O 144.257 8.31 -2373.9 -0.0082 - - 348.49 594.34473 2,3,4-trimethyl-3-hexanol C9H20O 144.257 8.31 -2373.9 -0.0082 - - 348.49 594.34474 2,4,4-trimethyl-3-hexanol C9H20O 144.257 8.3098 -2401.7 -0.0081 - - 352.57 601.274475 2,5,5-trimethyl-3-hexanol C9H20O 144.257 8.3099 -2390.1 -0.0081 - - 350.87 598.364476 3,4,4-trimethyl-3-hexanol C9H20O 144.257 8.2317 -2340.5 -0.0081 - - 347.56 597.84477 3,5,5-trimethyl-3-hexanol C9H20O 144.257 8.2317 -2339.7 -0.0081 - - 347.44 597.64478 2,3,5-trimethyl-3-isopropylhexane C12H26 170.338 25.045 -3433.2 -5.5499 - - 344.57 647.634479 2,3,4-trimethyl-3-isopropylhexane C12H26 170.338 24.614 -3469.9 -5.3985 - - 351.6 661.494480 2,2,5-trimethyl-3-isopropylhexane C12H26 170.338 25.69 -3382.6 -5.7766 - - 334.74 628.224481 2,2,4-trimethyl-3-isopropylhexane C12H26 170.338 25.27 -3415 -5.6288 - - 341.06 640.74482 2,2,3-trimethyl-3-isopropylhexane C12H26 170.338 24.418 -3410.5 -5.3604 - - 348.3 661.464483 2,4,4-trimethyl-3-isopropylhexane C12H26 170.338 25.134 -3425.9 -5.5812 - - 343.17 644.854484 2,2,4-trimethyl-3-isopropylpentane C11H24 156.312 24.209 -3191.3 -5.3378 - - 325.8 624.784485 2,3,4-trimethyl-3-isopropylpentane C11H24 156.312 23.529 -3250 -5.0977 - - 337 647.344486 2,2,3-trimethyl-3-pentanol C8H18O 130.23 16.407 -2808.8 -2.6324 - - 318.55 587.74487 2,2,4-trimethyl-3-pentanol C8H18O 130.23 24.885 -3410.7 -5.3141 - - 323.34 582.814488 2,3,4-trimethyl-3-pentanol C8H18O 130.23 5.6428 -2120.6 0.8232 - - 316.46 591.064489 1,2,3-trimethyl-4-ethylbenzene C11H16 148.248 19.876 -3311.7 -3.8188 - - 402.37 699.564490 2,3,4-trimethyl-4-ethylheptane C12H26 170.338 25.175 -3492.4 -5.5672 - - 348.45 649.164491 2,3,6-trimethyl-4-ethylheptane C12H26 170.338 25.868 -3511 -5.7793 - - 343.93 634.394492 2,3,5-trimethyl-4-ethylheptane C12H26 170.338 25.593 -3533.6 -5.6827 - - 348.18 642.64493 2,2,3-trimethyl-4-ethylheptane C12H26 170.338 25.398 -3473.8 -5.6455 - - 344.92 642.274494 2,3,3-trimethyl-4-ethylheptane C12H26 170.338 25.131 -3496.1 -5.5518 - - 349.15 650.544495 2,5,5-trimethyl-4-ethylheptane C12H26 170.338 25.443 -3470.1 -5.6614 - - 344.21 640.894496 2,4,5-trimethyl-4-ethylheptane C12H26 170.338 25.308 -3481.2 -5.6139 - - 346.33 645.034497 3,4,5-trimethyl-4-ethylheptane C12H26 170.338 24.873 -3518.6 -5.4612 - - 353.39 658.814498 2,2,5-trimethyl-4-ethylheptane C12H26 170.338 25.72 -3448.1 -5.7588 - - 339.98 632.634499 2,2,6-trimethyl-4-ethylheptane C12H26 170.338 26.006 -3426.2 -5.8595 - - 335.75 624.364500 2,4,6-trimethyl-4-ethylheptane C12H26 170.338 25.767 -3444.4 -5.7753 - - 339.27 631.254501 2,3,5-trimethyl-4-isopropylhexane C12H26 170.338 25.556 -3466.7 -5.6985 - - 342.9 638.194502 1,2,4-trimethyl-5-ethylbenzene C11H16 148.248 19.798 -3257.9 -3.8023 - - 396.31 689.074503 1,2,3-trimethyl-5-ethylbenzene C11H16 148.248 19.828 -3278.3 -3.8086 - - 398.6 693.044504 2,2,3-trimethyl-5-ethylheptane C12H26 170.338 25.443 -3470.1 -5.6614 - - 344.21 640.894505 2,2,6-trimethyl-5-ethylheptane C12H26 170.338 25.673 -3451.7 -5.7423 - - 340.68 6344506 2,3,3-trimethyl-5-ethylheptane C12H26 170.338 25.353 -3477.5 -5.6296 - - 345.62 643.654507 2,2,4-trimethyl-5-ethylheptane C12H26 170.338 25.673 -3451.7 -5.7423 - - 340.68 6344508 2,2,5-trimethyl-5-ethylheptane C12H26 170.338 25.248 -3411.2 -5.6239 - - 340.96 640.644509 3,4,4-trimethyl-5-ethylheptane C12H26 170.338 25.001 -3507.3 -5.5061 - - 351.27 654.674510 2,3,4-trimethyl-5-ethylheptane C12H26 170.338 25.548 -3537.3 -5.6669 - - 348.89 643.974511 2,3,6-trimethyl-5-ethylheptane C12H26 170.338 25.729 -3522.3 -5.7306 - - 346.06 638.54512 2,4,4-trimethyl-5-ethylheptane C12H26 170.338 25.443 -3470.1 -5.6614 - - 344.21 640.894513 3,3,5-trimethyl-5-ethylheptane C12H26 170.338 24.677 -3458.6 -5.4234 - - 350.09 658.664514 2,4,5-trimethyl-5-ethylheptane C12H26 170.338 25.219 -3488.7 -5.5827 - - 347.74 647.784515 2,3,5-trimethyl-5-ethylheptane C12H26 170.338 25.353 -3477.5 -5.6296 - - 345.62 643.654516 3,3,4-trimethyl-5-ethylheptane C12H26 170.338 25.131 -3496.1 -5.5518 - - 349.15 650.544517 1,2,4-trimethyl-6-ethylbenzene C11H16 148.248 19.798 -3257.9 -3.8023 - - 396.31 689.074518 trimethylamine C3H9N 59.111 58.681 -2686 -20.36 1.3131E-02 -6.5630E-13 156.08 433.254519 1,2,3-trimethylbenzene C9H12 120.194 2.7492 -2642.8 3.612 -1.0213E-02 5.0553E-06 247.79 664.534520 1,2,4-trimethylbenzene C9H12 120.194 2.1667 -2631.8 4.035 -1.1776E-02 6.0956E-06 229.38 649.134521 2,3'-trimethylbiphenyl C14H14 182.265 19.957 -3768.1 -3.7214 - - 493.67 781.74522 2,2,3-trimethylbutane C7H16 100.204 32.363 -2661.4 -8.7743 -7.6870E-10 3.2006E-06 248.57 531.174523 3,4,4-trimethyl-cis-2-pentene C8H16 112.215 21.451 -2606.5 -4.5647 - - 281.1 573.254524 1,cis-2,trans-4-trimethylcyclohexane C9H18 126.242 10.556 -2079.6 -1.0428 - - 306.43 621.87


4525 1,cis-2,cis-3-trimethylcyclohexane C9H18 126.242 9.2779 -2013.4 -0.636 - - 308.89 629.264526 cis ,trans-1,3,5-trimethylcyclohexane C9H18 126.242 -211.17 2677.4 93.218 -1.0535E-01 4.2323E-05 353.15 602.24527 1,cis-3,cis-5-trimethylcyclohexane C9H18 126.242 15.939 -2403.2 -2.7613 - - 303.91 607.714528 1,trans-2,cis-4-trimethylcyclohexane C9H18 126.242 10.585 -2067.1 -1.0531 - - 304.27 617.444529 1,cis-3,trans-5-trimethylcyclohexane C9H18 126.242 10 -2008.3 -0.8684 - - 301.01 611.864530 1,1,3-trimethylcyclohexane C9H18 126.242 17.073 -2475.5 -3.1199 - - 303.67 612.064531 1,cis-2,trans-3-trimethylcyclohexane C9H18 126.242 10.525 -2092.1 -1.0321 - - 308.58 626.34532 1,1,4-trimethylcyclohexane C9H18 126.242 14.858 -2314.1 -2.4157 - - 300.74 609.634533 1,1,2-trimethylcyclohexane C9H18 126.242 15.465 -2412.7 -2.6004 - - 308.73 624.874534 1,cis-2,cis-4-trimethylcyclohexane C9H18 126.242 8.9561 -1967.5 -0.5349 - - 304.97 621.874535 1,trans-2,cis-3-trimethylcyclohexane C9H18 126.242 11.893 -2153.2 -1.4694 - - 304.69 615.974536 1,cis-2,trans-4-trimethylcyclopentane C8H16 112.215 17.647 -2395 -3.3284 - - 282.04 582.214537 1,trans-2,cis-3-trimethylcyclopentane C8H16 112.215 17.124 -2322.5 -3.1681 - - 276.93 572.464538 1,1,3-trimethylcyclopentane C8H16 112.215 16.563 -2260.3 -2.9884 - - 272.89 571.34539 1,cis-2,trans-3-trimethylcyclopentane C8H16 112.215 17.846 -2412.7 -3.3912 - - 282.75 583.364540 1,1,2-trimethylcyclopentane C8H16 112.215 16.922 -2334.8 -3.094 - - 279.53 584.654541 1,trans-2,cis-4-trimethylcyclopentane C8H16 112.215 17.581 -2346.9 -3.3161 - - 276.63 571.14542 1,cis-2,cis-3-trimethylcyclopentane C8H16 112.215 17.965 -2453.2 -3.4226 - - 286.81 591.574543 1,cis-2,cis-4-trimethylcyclopentane C8H16 112.215 18.205 -2433.4 -3.5069 - - 282.67 582.614544 1,1,2-trimethylcyclopropane C6H12 84.161 15.745 -1916.4 -2.7774 - - 274.92 504.344545 1,cis-2,cis-3-trimethylcyclopropane C6H12 84.161 15.999 -2005.8 -2.847 - - 286.37 520.064546 1,cis-2,trans-3-trimethylcyclopropane C6H12 84.161 15.902 -1964.3 -2.8228 - - 281.02 510.44547 2,3,5-trimethylheptane C10H22 142.285 92.767 -5140.9 -32.519 1.9489E-02 -3.8700E-06 317.15 612.84548 2,4,5-trimethylheptane C10H22 142.285 58.355 -4244.8 -18.307 5.5537E-03 1.2052E-06 314.15 606.94549 3,4,5-trimethylheptane C10H22 142.285 108.39 -5554.8 -38.975 2.5878E-02 -6.1851E-06 318.15 612.84550 3,4,4-trimethylheptane C10H22 142.285 57.36 -4165.2 -18.105 6.3641E-03 5.6007E-07 316.15 620.94551 2,2,5-trimethylhexane C9H20 128.258 7.8816 -2642.2 2.3902 -1.5376E-02 9.7931E-06 167.39 568.054552 2,2,3-trimethylhexane C9H20 128.258 39.802 -3450.8 -11.093 4.0116E-06 3.0574E-06 296.15 5884553 2,3,5-trimethylhexane C9H20 128.258 48.359 -3709.1 -14.491 2.6885E-03 2.3246E-06 295.15 579.24554 1,2,3-trimethylindene C12H14 158.243 17.533 -3209.1 -3.0901 1.9203E-10 7.8034E-08 344.65 7264555 1,2,6-trimethylnaphthalene C13H14 170.254 31.504 -4773.7 -7.2892 - - 419.15 779.724556 1,4,6-trimethylnaphthalene C13H14 170.254 25.195 -4209.2 -5.3541 - - 413.15 776.94557 1,2,3-trimethylnaphthalene C13H14 170.254 47.277 -6179.5 -12.125 - - 431.15 783.954558 2,3,6-trimethylnaphthalene C13H14 170.254 24.856 -4172.5 -5.2511 - - 412.15 775.494559 1,2,4-trimethylnaphthalene C13H14 170.254 29.334 -4600.2 -6.6197 - - 419.15 782.544560 1,2,5-trimethylnaphthalene C13H14 170.254 19.462 -3724 -3.5908 - - 410.15 779.724561 1,6,7-trimethylnaphthalene C13H14 170.254 20.693 -3831.3 -3.9688 - - 411.15 779.724562 1,2,7-trimethylnaphthalene C13H14 170.254 22.57 -3981.1 -4.5474 - - 416.15 776.94563 1,2,8-trimethylnaphthalene C13H14 170.254 18.627 -3683.1 -3.3303 - - 417.15 786.774564 1,3,5-trimethylnaphthalene C13H14 170.254 21.521 -3934 -4.2187 - - 415.15 786.074565 1,3,6-trimethylnaphthalene C13H14 170.254 27.239 -4401.9 -5.9794 - - 416.15 779.724566 1,3,8-trimethylnaphthalene C13H14 170.254 7.8157 -2733.3 -0.0138 - - 403.15 786.774567 1,4,5-trimethylnaphthalene C13H14 170.254 21.059 -3896.8 -4.0765 - - 415.15 786.774568 1,3,7-trimethylnaphthalene C13H14 170.254 18.256 -3618.9 -3.2203 - - 409.15 779.724569 2,7,7-trimethylnonane C12H26 170.338 25.526 -3533.3 -5.6619 - - 348.79 643.924570 3,4,6-trimethylnonane C12H26 170.338 25.855 -3582.2 -5.7463 - - 349.92 640.254571 2,4,6-trimethylnonane C12H26 170.338 26.086 -3563.1 -5.8272 - - 346.36 633.444572 3,5,7-trimethylnonane C12H26 170.338 25.947 -3574.6 -5.7784 - - 348.5 637.534573 2,4,7-trimethylnonane C12H26 170.338 25.993 -3570.7 -5.7945 - - 347.79 636.164574 2,4,8-trimethylnonane C12H26 170.338 26.132 -3559.3 -5.8437 - - 345.65 632.084575 3,5,6-trimethylnonane C12H26 170.338 25.855 -3582.2 -5.7463 - - 349.92 640.254576 2,5,5-trimethylnonane C12H26 170.338 25.845 -3507.1 -5.7742 - - 343.83 634.334577 3,5,5-trimethylnonane C12H26 170.338 25.799 -3510.8 -5.7579 - - 344.54 635.74578 2,4,5-trimethylnonane C12H26 170.338 25.947 -3574.6 -5.7784 - - 348.5 637.534579 3,4,7-trimethylnonane C12H26 170.338 25.72 -3593.7 -5.6987 - - 352.06 644.344580 3,3,6-trimethylnonane C12H26 170.338 25.481 -3537.1 -5.6462 - - 349.5 645.294581 3,4,5-trimethylnonane C12H26 170.338 25.72 -3593.7 -5.6987 - - 352.06 644.344582 3,4,4-trimethylnonane C12H26 170.338 25.393 -3544.7 -5.6151 - - 350.91 648.034583 3,3,7-trimethylnonane C12H26 170.338 25.616 -3525.8 -5.6935 - - 347.37 641.184584 3,3,4-trimethylnonane C12H26 170.338 25.305 -3552.3 -5.5843 - - 352.33 650.774585 2,6,7-trimethylnonane C12H26 170.338 25.765 -3589.9 -5.7145 - - 351.35 642.974586 2,6,6-trimethylnonane C12H26 170.338 25.845 -3507.1 -5.7742 - - 343.83 634.334587 2,5,8-trimethylnonane C12H26 170.338 26.086 -3563.1 -5.8272 - - 346.36 633.444588 2,5,7-trimethylnonane C12H26 170.338 25.993 -3570.7 -5.7945 - - 347.79 636.164589 2,5,6-trimethylnonane C12H26 170.338 25.901 -3578.4 -5.7623 - - 349.21 638.894590 2,3,4-trimethylnonane C12H26 170.338 25.72 -3593.7 -5.6987 - - 352.06 644.344591 3,3,5-trimethylnonane C12H26 170.338 25.845 -3507.1 -5.7742 - - 343.83 634.334592 2,2,5-trimethylnonane C12H26 170.338 25.799 -3510.8 -5.7579 - - 344.54 635.74593 2,2,6-trimethylnonane C12H26 170.338 25.845 -3507.1 -5.7742 - - 343.83 634.334594 2,2,7-trimethylnonane C12H26 170.338 25.616 -3525.8 -5.6935 - - 347.37 641.184595 2,2,4-trimethylnonane C12H26 170.338 25.799 -3510.8 -5.7579 - - 344.54 635.74596 2,2,8-trimethylnonane C12H26 170.338 25.616 -3525.8 -5.6935 - - 347.37 641.184597 3,6,6-trimethylnonane C12H26 170.338 25.845 -3507.1 -5.7742 - - 343.83 634.33


4598 2,3,3-trimethylnonane C12H26 170.338 25.305 -3552.3 -5.5843 - - 352.33 650.774599 2,2,3-trimethylnonane C12H26 170.338 25.393 -3544.7 -5.6151 - - 350.91 648.034600 2,3,5-trimethylnonane C12H26 170.338 25.901 -3578.4 -5.7623 - - 349.21 638.894601 3,4,4-trimethyloctane C11H24 156.312 24.332 -3317.2 -5.3242 - - 335.59 631.954602 2,3,4-trimethyloctane C11H24 156.312 24.698 -3360.3 -5.4218 - - 336.02 626.674603 2,3,3-trimethyloctane C11H24 156.312 24.29 -3320.9 -5.3091 - - 336.3 633.344604 2,2,4-trimethyloctane C11H24 156.312 24.752 -3281.4 -5.4724 - - 328.89 618.734605 3,3,4-trimethyloctane C11H24 156.312 24.29 -3320.9 -5.3091 - - 336.3 633.344606 2,2,7-trimethyloctane C11H24 156.312 24.82 -3275.8 -5.4966 - - 327.83 616.644607 4,4,5-trimethyloctane C11H24 156.312 24.376 -3313.4 -5.3395 - - 334.89 630.564608 3,5,5-trimethyloctane C11H24 156.312 24.82 -3275.8 -5.4966 - - 327.83 616.644609 3,4,6-trimethyloctane C11H24 156.312 24.742 -3356.5 -5.4374 - - 335.31 625.294610 3,3,5-trimethyloctane C11H24 156.312 24.639 -3290.7 -5.4326 - - 330.65 622.214611 3,3,6-trimethyloctane C11H24 156.312 24.506 -3302 -5.3856 - - 332.77 626.384612 2,4,7-trimethyloctane C11H24 156.312 25.102 -3325.9 -5.5649 - - 329.63 614.224613 2,6,6-trimethyloctane C11H24 156.312 24.55 -3298.3 -5.4012 - - 332.06 624.994614 2,5,6-trimethyloctane C11H24 156.312 24.786 -3352.7 -5.453 - - 334.6 623.94615 2,5,5-trimethyloctane C11H24 156.312 24.729 -3283.2 -5.4644 - - 329.24 619.434616 3,4,5-trimethyloctane C11H24 156.312 24.654 -3364.2 -5.4064 - - 336.73 628.054617 trimethylolpropane C6H14O3 134.175 -98.978 -2525.3 48.303 -6.1680E-02 2.5945E-05 331.15 7094618 2,2,3-trimethylpentane C8H18 114.231 35.954 -3056.9 -9.8896 -7.2916E-11 3.1060E-06 160.89 563.54619 2,3,3-trimethylpentane C8H18 114.231 33.967 -2998.2 -9.1858 -2.1839E-10 2.8100E-06 172.22 573.54620 2,3,4-trimethylpentane C8H18 114.231 34.156 -3023.2 -9.2267 2.7691E-11 2.7828E-06 163.95 566.34621 2,2,4-trimethylpentane C8H18 114.231 50.342 -3278.9 -16.111 7.4260E-03 -9.1804E-14 165.78 543.964622 2,4,5-trimethylphenol C9H12O 136.194 27.082 -4132.8 -5.9395 - - 422.21 737.644623 3,4,5-trimethylphenol C9H12O 136.194 26.38 -4200.1 -5.6978 - - 435.45 761.434624 2,4,6-trimethylphenol C9H12O 136.194 27.755 -4074 -6.1725 - - 410.43 716.464625 2,3,4-trimethylphenol C9H12O 136.194 27.011 -4139.3 -5.915 - - 423.51 739.964626 2,3,5-trimethylphenol C9H12O 136.194 27.082 -4132.8 -5.9395 - - 422.21 737.644627 2,3,6-trimethylphenol C9H12O 136.194 27.017 -4138.7 -5.9173 - - 423.38 739.744628 2,4,6-trimethylpyridine C8H11N 121.182 38.395 -3579.2 -10.994 3.7210E-03 -8.0514E-14 229 6534629 2,2,3-trimethylthiacyclopropane C5H10S 102.2 16.406 -2193.3 -2.9279 - - 308.08 569.724630 2,3,4-trimethylthiophene C7H10S 126.222 19.038 -3004.9 -3.5547 - - 382.43 654.544631 2,3,5-trimethylthiophene C7H10S 126.222 18.189 -2820.3 -3.3563 - - 373.19 656.264632 3,4,4-trimethyl-trans-2-pentene C8H16 112.215 21.372 -2601.4 -4.5395 - - 281.04 573.254633 1,3,5-trinitrobenzene C6H3N3O6 213.107 -10.3 -2331.5 5.6711 - - 398.4 10054634 2,4,6-trinitrotoluene C7H5N3O6 227.134 38.056 -5700.1 -9.1463 - - 354 7954635 trinonadecylamine C57H117N 816.563 9.2891 -5313.5 0 - - 764.12 1802.34636 trinonylamine C27H57N 395.757 9.4072 -4275.8 0 - - 557.27 802.994637 tri-o-cresyl phosphate C21H21O4P 368.369 21.162 -5275.6 -3.3565 8.6660E-06 -2.9202E-09 427.75 565.854638 trioctadecylamine C54H111N 774.482 9.3079 -5245.5 0 - - 613.44 1555.94639 trioctylamine C24H51N 353.676 9.3716 -4090.2 0 - - 541.92 772.144640 trioxane C3H6O3 90.079 -41.276 -1398.5 22.474 -3.2609E-02 1.4871E-05 334.65 604.44641 tripentadecylamine C45H93N 648.24 9.4015 -5041.5 0 - - 638.79 1137.84642 tripentylamine C15H33N 227.434 9.3194 -3323.3 0 - - 416.94 663.274643 triphenyl phosphate C18H15O4P 326.289 28.097 -5668.4 -5.9768 -3.1567E-09 1.0751E-12 323.15 686.654644 triphenylethylene C20H16 256.347 1.1386 -4971.5 5.6613 -1.3449E-02 4.8480E-06 342.15 9084645 triphenylphosphine C18H15P 262.291 -2.5257 -4726.9 6.7467 -1.2384E-02 4.1401E-06 354.4 10084646 tripropylamine C9H21N 143.273 45.782 -4349.5 -12.623 -6.2525E-11 2.4778E-06 179.65 479.654647 tritetradecylamine C42H87N 606.16 9.4495 -4973.5 0 - - 643.9 10544648 tritriacontane C33H68 464.903 94.932 -12206 -26.352 - - 481 935.794649 1-tritriacontene C33H66 462.887 94.28 -12148 -26.148 - - 484.78 930.684650 tritriacontylamine C33H69N 479.918 8.7246 -4582.4 0 - - 678.34 991.364651 2-undecanone C11H22O 170.295 29.239 -4185.7 -6.6683 - - 379.01 678.014652 1-undecene C11H22 154.296 60.209 -5041.7 -17.776 9.0476E-10 4.2624E-06 223.99 6384653 undecyl acetate C13H26O2 214.348 31.109 -4952.8 -7.0344 - - 452.19 707.64654 undecyl butanoate C15H30O2 242.402 33.742 -5884.6 -7.5813 - - 498.03 732.54655 undecyl formate C12H24O2 200.321 29.908 -4520.5 -6.7955 - - 428.77 7004656 undecyl propanoate C14H28O2 228.375 32.131 -5348.9 -7.2397 - - 474.14 720.94657 undecylamine C11H25N 171.327 8.8361 -3073.8 0 - - 391.58 692.44658 undecylbenzene C17H28 232.409 124.15 -8897 -41.223 1.3662E-02 -8.1321E-14 268 7644659 undecylcyclohexane C17H34 238.457 30.301 -5668.7 -4.7892 -1.1229E-02 6.0766E-06 440.15 761.744660 undecylcyclopentane C16H32 224.43 36.376 -5748.2 -7.1096 -1.0164E-02 6.1164E-06 427.15 743.34661 1-undecylcyclopentene C16H30 222.414 22.395 -4027.8 -4.4736 - - 443.85 729.74662 1-undecylnaphthalene C21H30 282.469 22.862 -4958.3 -4.4344 - - 602.17 846.344663 2-undecylnaphthalene C21H30 282.469 22.898 -4997.8 -4.441 - - 606.71 852.714664 3-undecyne C11H20 152.28 19.621 -3148.4 -3.7707 - - 356.95 661.124665 2-undecyne C11H20 152.28 19.531 -3179.8 -3.7358 - - 361.4 669.54666 valeronitrile C5H9N 83.133 43.776 -3704 -12.46 -3.4293E-11 3.8460E-06 176.95 6034667 vanillin C8H8O3 152.15 -25.583 -4086 17.515 -2.8177E-02 1.0912E-05 355 7774668 vinyl acetate C4H6O2 86.09 12.722 -2177 -0.9146 -4.5688E-03 2.9673E-06 180.35 5244669 vinyl bromide C2H3Br 106.95 -10.928 -1161.9 9.3115 -2.2655E-02 1.7522E-05 135.35 4734670 vinyl chloride C2H3Cl 62.498 52.965 -2501.6 -17.914 1.0821E-02 -4.5310E-14 119.36 432


4671 vinyl fluoride C2H3F 46.044 35.47 -1416 -12.18 1.2462E-02 1.5601E-13 112.65 327.84672 vinyl formate C3H4O2 72.064 11.57 -2142.5 0.0587 -8.4252E-03 5.3903E-06 200 4984673 vinyl iodide C2H3I 153.95 27.504 -2644 -6.5901 - - 262.08 536.994674 vinyl propionate C5H8O2 100.117 -67.271 -470.3 33.19 -4.4868E-02 2.0880E-05 362 5464675 vinylacetic acid C4H6O2 86.09 35.125 -4171.9 -8.6215 - - 338.82 669.694676 vinylacetonitrile C4H5N 67.091 2.8218 -2378 3.9704 -1.3908E-02 8.3551E-06 186.15 5844677 vinylacetylene C4H4 52.076 36.456 -2356.9 -10.425 -8.3758E-10 4.8441E-06 179.95 4544678 vinylcyclohexene C8H12 108.183 72.826 -4231.3 -24.638 1.1831E-02 5.7377E-14 164 5994679 m -xylene C8H10 106.167 34.68 -3298.1 -9.257 -4.3563E-10 2.4103E-06 225.3 617.054680 o -xylene C8H10 106.167 37.241 -3457.3 -10.126 9.0676E-11 2.6123E-06 247.98 630.374681 p -xylene C8H10 106.167 60.053 -4015.9 -19.441 8.2881E-03 -2.3647E-12 286.41 616.264682 3,5-xylenol C8H10O 122.167 -44.915 -2891.2 25.704 -3.9714E-02 1.6464E-05 336.59 715.654683 3,4-xylenol C8H10O 122.167 68.652 -6150 -20.184 -1.1259E-10 4.0266E-06 338.25 729.954684 2,6-xylenol C8H10O 122.167 87.196 -5872.1 -28.853 1.1130E-02 2.2316E-12 318.76 701.054685 2,5-xylenol C8H10O 122.167 47.589 -4810.2 -13.186 -1.0208E-09 2.7045E-06 347.99 707.054686 2,3-xylenol C8H10O 122.167 82.927 -6036.7 -26.948 9.7390E-03 2.5196E-12 345.71 722.954687 2,4-xylenol C8H10O 122.167 53.387 -5151.6 -15.095 -1.3196E-09 2.8455E-06 345.71 707.65

antoine coefficient (k temperature)

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