Figure 1 Experimental Φ 's and Φ's calculated from equation 9 are plotted versus shape factor Ψ.
Figure 2 Experimental ω's and ω's calculated from equation 11 are plotted versus shape factor Ψ.
Table 1: Compound by Compound Listing of Vapor Pressure Model Parameters | |||||||||
Regressed Parameters of Wagner's Equation | |||||||||
Compound | No. Pts. | a | b | c | d | F1 | F2 | Y | F3 |
ethane | 23 | -5.596 | -1.095 | 2.7865 | -9.316 | -0.487 | -0.439 | 0.8703 | -0.46 |
propane | 19 | -6.546 | 0.9223 | -1.704 | -1.815 | -0.231 | -0.227 | 0.9283 | -0.279 |
n-butane | 31 | -6.734 | 0.7589 | -1.474 | -3.447 | -0.104 | -0.047 | 0.9815 | -0.077 |
isobutane | 31 | -6.532 | 0.3685 | -0.49 | -5.238 | -0.161 | -0.11 | 0.951 | -0.197 |
n-pentane | 32 | -7.302 | 1.4535 | -2.242 | -4.037 | 0.1188 | 0.1443 | 1.0303 | 0.1327 |
isopentane | 30 | -6.911 | 0.9857 | -1.868 | -4.626 | 0.0151 | 0.0255 | 1.0034 | 0.0145 |
n-hexane | 34 | -7.283 | 0.8784 | -1.915 | -6.367 | 0.335 | 0.3361 | 1.0751 | 0.3421 |
2-2-di-methylbutane | 11 | -7.109 | 1.3237 | -2.557 | -2.823 | 0.0797 | 0.0763 | 1.0041 | 0.0175 |
2-3-di-methylbutane | 13 | -7.241 | 1.4815 | -2.98 | -1.687 | 0.1367 | 0.1351 | 1.0269 | 0.1176 |
2-methylpentane | 14 | -7.454 | 1.6749 | -3.67 | 0.0027 | 0.2581 | 0.2579 | 1.051 | 0.2279 |
3-methylpentane | 14 | -7.46 | 1.7242 | -3.552 | -0.441 | 0.2322 | 0.2312 | 1.051 | 0.2279 |
n-heptane | 36 | -7.648 | 1.1569 | -2.598 | -6.708 | 0.5506 | 0.5368 | 1.1167 | 0.5468 |
2-2-3-trimethylbutane | 19 | -7.132 | 1.2014 | -2.584 | -2.733 | 0.1432 | 0.1454 | 1.03 | 0.1317 |
2-2-di-methylpentane | 18 | -7.311 | 1.2119 | -2.868 | -3.191 | 0.293 | 0.2938 | 1.052 | 0.2325 |
2-3-di-methylpentane | 20 | -7.448 | 1.4219 | -3.212 | -2.31 | 0.3259 | 0.3273 | 1.0728 | 0.3309 |
2-4-di-methylpentane | 19 | -7.304 | 1.0159 | -2.696 | -3.826 | 0.3572 | 0.3582 | 1.0728 | 0.3309 |
2-methylhexane | 20 | -7.83 | 1.9865 | -4.426 | -0.195 | 0.4577 | 0.4591 | 1.0948 | 0.4377 |
3-3-di-methylpentane | 19 | -7.252 | 1.2526 | -2.675 | -2.767 | 0.2112 | 0.2138 | 1.052 | 0.2325 |
3-ethyl-pentane | 18 | -7.499 | 1.4066 | -3.399 | -2.346 | 0.3871 | 0.3881 | 1.0845 | 0.3874 |
3-methylhexane | 20 | -7.877 | 2.1572 | -4.553 | -0.067 | 0.4301 | 0.4312 | 1.0948 | 0.4377 |
n-octane | 35 | -7.904 | 1.3416 | -3.49 | -5.97 | 0.7385 | 0.7196 | 1.1556 | 0.7441 |
2-2-4-tri-methylpentane | 20 | -7.362 | 1.118 | -2.706 | -3.984 | 0.3551 | 0.3559 | 1.0757 | 0.3447 |
2-3-4-tri-methylpentane | 20 | 7.5335 | 1.4021 | -3.286 | -2.614 | 0.4016 | 0.4027 | 1.0948 | 0.438 |
2-methylheptane | 20 | -8.046 | 1.9665 | -4.789 | -0.665 | 0.65 | 0.6535 | 1.1353 | 0.6407 |
3-methylheptane | 20 | -8.062 | 2.0851 | -4.929 | -0.16 | 0.6223 | 0.6253 | 1.1353 | 0.6407 |
n-nonane | 27 | -7.899 | 0.8218 | -3.029 | -8.379 | 0.9386 | 0.9032 | 1.192 | 0.9325 |
2-2-3-3-tetra-methylpentane | 20 | -7.681 | 1.8984 | -3.971 | -1.081 | 0.3535 | 0.3544 | 1.0811 | 0.3709 |
2-2-3-4-tetra-methylpentane | 20 | -7.757 | 2.0005 | -4.352 | -0.019 | 0.3941 | 0.3954 | 1.0989 | 0.4581 |
2-2-4-4-tetra-methylpentane | 20 | -7.837 | 2.1637 | -4.46 | 0.035 | 0.3902 | 0.312 | 1.0811 | 0.3709 |
2-2-5-tri-methylhexane | 18 | -7.644 | 1.2852 | -3.843 | -2.488 | 0.5799 | 0.5846 | 1.1177 | 0.5518 |
2-3-3-4-tetra-methylpentane | 18 | -7.829 | 2.147 | -4.489 | 0.5497 | 0.3904 | 0.3921 | 1.0989 | 0.4581 |
3-3-di-ethylpentane | 19 | -7.854 | 1.8493 | -3.795 | -1.112 | 0.4708 | 0.4719 | 1.1014 | 0.4703 |
n-decane | 28 | -7.812 | 0.24 | -2.635 | -10.5 | 1.1185 | 1.0625 | 1.2264 | 1.1112 |
n-undecane | 25 | -7.78 | -0.287 | -2.228 | -12.85 | 1.3132 | 1.2362 | 1.259 | 1.2797 |
n-dodecane | 27 | -8.118 | -0.006 | -2.831 | -13.73 | 1.4876 | 1.4139 | 1.2901 | 1.4378 |
n-tridecane | 19 | -8.621 | 0.6874 | -4.139 | -11.97 | 1.609 | 1.5841 | 1.3197 | 1.5855 |
n-tetradecane | 16 | -8.459 | 0.0005 | -3.329 | -16.36 | 1.6839 | 1.7093 | 1.3481 | 1.723 |
n-pentadecane | 16 | -9.159 | 1.3175 | -6.115 | -9.615 | 1.8254 | 1.8718 | 1.3753 | 1.8502 |
n-hexadecane | 10 | -9.129 | 0.6109 | -4.855 | -1.528 | 1.8879 | 2.0964 | 1.4015 | 1.9676 |
n-heptadecane | 17 | -9.973 | 2.2643 | -7.837 | -11.9 | 2.1494 | 2.2144 | 1.4268 | 2.0752 |
n-octadecane | 16 | -10.72 | 3.7376 | -11.04 | 0.1781 | 2.2738 | 2.3531 | 1.4512 | 2.1734 |
n-nonadecane | 17 | -10.9 | 3.7947 | -11.72 | 0.4011 | 2.4203 | 2.5192 | 1.4748 | 2.2624 |
n-eicosane | 17 | -8.566 | -1.826 | -1.608 | -41.44 | 2.3889 | 2.5385 | 1.4977 | 2.3424 |
methanol | 20 | -8.531 | 0.6854 | -2.811 | 0.2238 | 1.2365 | 1.2998 | 1.2964 | 1.4698 |
ethanol | 25 | -8.353 | -0.124 | -4.706 | 4.6089 | 1.6788 | 1.6948 | 1.2773 | 1.373 |
1-propanol | 19 | -8.098 | 0.1585 | -7.944 | 10.032 | 1.6093 | 1.7141 | 1.2809 | 1.3912 |
1-butanol | 16 | -7.885 | 0.2214 | -8.758 | 4.823 | 1.4887 | 1.6678 | 1.2945 | 1.4601 |
2-butanol | 16 | -7.76 | 0.2617 | -9.37 | 1.8565 | 1.4358 | 1.653 | 1.2935 | 1.4548 |
1-pentanol | 19 | -7.988 | 0.5426 | -8.663 | -3.324 | 1.5312 | 1.6462 | 1.313 | 1.5526 |
1-hexanol | 13 | -8.576 | 0.6133 | -5.86 | -15.28 | 1.8374 | 1.7911 | 1.334 | 1.6553 |
1-heptanol | 13 | -7.486 | -0.631 | -5.624 | -21.59 | 1.6829 | 1.6073 | 1.3562 | 1.7613 |
1-octanol | 18 | -9.652 | 4.116 | -12.78 | -4.758 | 1.5928 | 1.6981 | 1.3788 | 1.8663 |
1-decanol | 26 | -8.621 | 1.3873 | -8.236 | -19.25 | 1.6903 | 1.7753 | 1.4242 | 2.0645 |
benzene | 115 | -6.958 | 1.2776 | -2.565 | -3.404 | 0 | 0 | 1 | 0 |
toluene | 112 | -7.398 | 1.6498 | -3.068 | -2.533 | 0.1653 | 0.1842 | 1.0378 | 0.1668 |
ethylbenzene | 26 | -7.315 | 0.9199 | -1.996 | -5.949 | 0.3359 | 0.3458 | 1.0761 | 0.3469 |
n-propyl-benzene | 19 | -8.071 | 2.3237 | -4.817 | -0.09 | 0.5176 | 0.5185 | 1.1123 | 0.5248 |
n-butyl-benzene | 26 | -7.611 | 0.6129 | -2.169 | -7.718 | 0.7105 | 0.7029 | 1.1466 | 0.6982 |
iso-butyl-benzene | 20 | -8.67 | 2.9518 | -4.549 | -2.533 | 0.6638 | 0.6609 | 1.1412 | 0.6704 |
sec-butyl-benzene | 20 | -6.685 | 0.3506 | -4.011 | 0.8149 | 0.3361 | 0.3346 | 1.1316 | 0.6216 |
tert-butyl-benzene | 20 | -6.511 | 0.1055 | -3.705 | -0.394 | 0.3007 | 0.2973 | 1.0976 | 0.4516 |
iso-propyl-benzene | 26 | -7.458 | 1.0683 | -2.718 | -5.745 | 0.4671 | 0.4537 | 1.0961 | 0.4441 |
1-4-diethyl-benzene | 20 | -8.004 | 1.5275 | -4.057 | -2.441 | 0.7418 | 0.7446 | 1.1552 | 0.7424 |
o-xylene | 43 | -7.565 | 1.4131 | -2.73 | -4.597 | 0.3586 | 0.373 | 1.0744 | 0.3384 |
m-xylene | 47 | -7.591 | 1.3082 | -2.567 | -5.059 | 0.4037 | 0.4209 | 1.0803 | 0.367 |
p-xylene | 36 | -7.756 | 1.7748 | -3.372 | -2.914 | 0.3976 | 0.405 | 1.0803 | 0.367 |
1-methyl-4-ethylbenzene | 19 | -7.284 | 0.9767 | -4.122 | 0.0267 | 0.4851 | 0.487 | 1.1162 | 0.5443 |
1-methyl-3-ethylbenzene | 20 | -7.066 | 0.6274 | -4.396 | 2.1216 | 0.4988 | 0.5038 | 1.1162 | 0.5443 |
1-methyl-2-ethylbenzene | 20 | -7.004 | 0.8765 | -4.852 | 3.08 | 0.3989 | 0.3994 | 1.1091 | 0.5087 |
1-3-5-tri-methylbenzene | 19 | -7.778 | 0.9523 | -2.79 | -4.369 | 0.7132 | 0.7143 | 1.12 | 0.5635 |
1-2-4-tri-methylbenzene | 20 | -7.838 | 1.4038 | -3.536 | -2.183 | 0.6268 | 0.6284 | 1.1147 | 0.5369 |
1-2-3-tri-methylbenzene | 20 | -8.096 | 2.1062 | -4.418 | -0.445 | 0.585 | 0.5865 | 1.1201 | 0.5638 |
o-cymene | 15 | -6.759 | -0.752 | -1.855 | -0.069 | 0.5797 | 0.6247 | 1.1272 | 0.5995 |
m-cymene | 15 | -6.561 | -0.78 | -2.512 | -0.046 | 0.5651 | 0.5746 | 1.1353 | 0.6408 |
p-cymene | 28 | -7.112 | -0.203 | -1.408 | -7.243 | 0.6275 | 0.6295 | 1.1353 | 0.6408 |
phenol | 74 | -9.688 | 5.0837 | -9.027 | -0.911 | 0.9449 | 0.8875 | 1.21 | 1.0259 |
o-cresol | 25 | -7.79 | 0.4573 | -1.595 | -13.92 | 0.9199 | 0.8691 | 1.2151 | 1.0524 |
m-cresol | 25 | -8.03 | 1.1875 | -4.393 | -9.615 | 1.078 | 0.9902 | 1.2248 | 1.1025 |
p-cresol | 26 | -10.23 | 5.1743 | -7.866 | -7.987 | 1.2237 | 1.133 | 1.2248 | 1.1025 |
2-4-xylenol | 26 | -8.305 | 0.9028 | -3.313 | -8.228 | 1.1924 | 1.1689 | 1.2406 | 1.1848 |
2-5-xylenol | 21 | -8.443 | 0.1392 | -0.01 | -16.84 | 1.2903 | 1.289 | 1.2406 | 1.1848 |
3-5-xylenol | 21 | -8.255 | 1.5599 | -6.241 | -8.126 | 1.2298 | 1.1699 | 1.2493 | 1.2297 |
cyclohexane | 12 | -7.182 | 1.8673 | -3.683 | -0.623 | 0.0011 | 0.0012 | 1.0003 | 0.0013 |
1-1dimethyl-cyclohexane | 20 | -6.871 | 0.909 | -2.934 | -1.885 | 0.1275 | 0.1263 | 1.0291 | 0.1274 |
1-2-dimethyl-cyclohexane | 20 | -6.766 | 0.775 | -3.317 | -0.805 | 0.1497 | 0.1465 | 1.0256 | 0.1117 |
n-propyl-cyclohexane | 20 | -6.62 | 0.3542 | -3.793 | 0.2777 | 0.2723 | 0.2701 | 1.0674 | 0.305 |
iso-propyl-cyclohexane | 20 | -6.691 | 0.8089 | -4.469 | 1.7481 | 0.193 | 0.1873 | 1.0525 | 0.2346 |
n-butyl-cyclohexane | 20 | -10.2 | 6.9416 | -10.52 | 5.5831 | 0.5662 | 0.5577 | 1.1054 | 0.49 |
iso-butyl-cyclohexane | 20 | -7.904 | 2.2804 | -4.667 | -0.865 | 0.4153 | 0.415 | 1.1004 | 0.4653 |
tert-butyl-cyclohexane | 20 | -6.73 | 0.6981 | -4.326 | 1.449 | 0.2485 | 0.2468 | 1.0603 | 0.2714 |
cyclohexene | 22 | -6.607 | 0.4216 | -1.224 | -5.354 | 0.0095 | 0.0025 | 0.8809 | -0.43 |
aniline | 32 | -6.815 | -0.871 | -0.932 | -7.391 | 0.6602 | 0.6636 | 1.1554 | 0.7431 |
2-methyl-aniline | 33 | -9.03 | 3.2624 | -5.545 | -6.066 | 0.9206 | 0.8804 | 1.1705 | 0.8211 |
3-methyl-aniline | 33 | -7.101 | -0.625 | -0.956 | -12.46 | 0.8514 | 0.7879 | 1.1779 | 0.8591 |
diemthyl-aniline | 15 | -6.625 | -2.218 | 3.2409 | -22.53 | 0.7751 | 0.7631 | 1.1616 | 0.7752 |
bromobenzene | 12 | -7.255 | 1.511 | -3.144 | -1.346 | 0.1488 | 0.1471 | 1.0338 | 0.1488 |
chlorobenzene | 26 | -8.705 | 4.8664 | -7.76 | 5.6279 | 0.1124 | 0.1439 | 1.0258 | 0.1125 |
benzoic acid | 7 | -7.733 | -0.958 | -4.524 | -6.212 | 1.6395 | 1.6876 | 1.3307 | 1.6395 |
anisole | 6 | -8.026 | 2.1861 | -4.708 | -0.057 | 0.5335 | 0.5346 | 1.1142 | 0.5341 |
phenetole | 6 | -8.35 | 2.1747 | -5.113 | -1.089 | 0.8123 | 0.8112 | 1.1688 | 0.8123 |
styrene | 16 | -6.735 | 0.841 | -3.902 | -0.105 | 0.1773 | 0.1553 | 1.0402 | 0.1779 |
pyridine | 47 | -6.989 | 1.078 | -2.782 | -2.542 | 0.1187 | 0.1224 | 1.0296 | 0.1297 |
2-methyl-pyridine | 15 | -7.768 | 2.1549 | -4.367 | 0.0299 | 0.3384 | 0.3388 | 1.0622 | 0.2802 |
4-methyl-pyridine | 21 | -7.194 | 1.0526 | -3.058 | -2.586 | 0.2985 | 0.299 | 1.0622 | 0.2802 |
furan | 13 | -6.814 | 1.0943 | -2.727 | -2.339 | -0.01 | -0.009 | 0.9924 | -0.032 |
thiophene | 29 | -6.819 | 1.0826 | -2.022 | -4.5 | -0.059 | -0.061 | 0.9859 | -0.059 |
naphthalene | 10 | -7.867 | 2.3754 | -4.65 | 0.5803 | 0.3321 | 0.3385 | 1.0823 | 0.3766 |
1-methyl-naphthalene | 42 | -8.065 | 1.7745 | -3.406 | -2.717 | 0.5677 | 0.6137 | 1.1173 | 0.5496 |
2-methyl-naphthalene | 37 | -9.342 | 4.7908 | -7.287 | 0.5946 | 0.5787 | 0.5846 | 1.1173 | 0.5496 |
tetralin | 31 | -5.328 | -3.067 | 1.2555 | -8.675 | 0.3991 | 0.3735 | 1.1158 | 0.5423 |
quinoline | 29 | -7.1 | 0.025 | -0.566 | -9.916 | 0.4648 | 0.4541 | 1.1018 | 0.4723 |
isoquinoline | 27 | -6.492 | -0.677 | -0.569 | -5.768 | 0.2932 | 0.317 | 0.8741 | -0.449 |
benzofuran | 14 | -6.737 | -0.911 | 1.2808 | -13.91 | 0.4311 | 0.4368 | 1.0644 | 0.2909 |
indan | 29 | -7.572 | 1.526 | -3.129 | -3.136 | 0.3394 | 0.3629 | 1.0738 | 0.3356 |
indene | 21 | -6.712 | 0.0376 | -1.466 | -8.085 | 0.3317 | 0.2737 | 0.9702 | -0.123 |
indole | 24 | -7.754 | 1.3871 | -4.785 | 0.0789 | 0.6967 | 0.6979 | 1.059 | 0.2654 |
4-indanol | 12 | -3.243 | -10.06 | 8.1001 | -11.45 | 1.1614 | 1.2208 | 1.2391 | 1.1768 |
biphenyl | 13 | -6.034 | -2.465 | 2.4778 | -14.44 | 0.4938 | 0.4991 | 1.1346 | 0.6371 |
diphenyl-methane | 9 | -8.163 | 1.2257 | -1.56 | -37.21 | 0.8686 | 0.9488 | 1.1726 | 0.832 |
anthracene | 32 | -13.57 | 11.192 | -15.89 | 22.812 | 1.22 | 1.4684 | 1.1855 | 0.8987 |
pyrene | 36 | -19.34 | 27.219 | -40.84 | 53.282 | 1.0064 | 1.0147 | 1.1813 | 0.8768 |
triphenylene | 15 | -8.402 | 1.6938 | -4.409 | 12.468 | 0.8603 | 0.8755 | 1.2267 | 1.1124 |
phenanthrene | 17 | -12.23 | 9.0952 | -10.97 | 4.8503 | 1.0264 | 1.0574 | 1.1856 | 0.8992 |
dibenzofuran | 21 | -5.509 | -5.777 | 12.389 | -32.24 | 0.6187 | 0.6104 | 1.1487 | 0.7092 |
fluorene | 26 | -7.085 | 0.0081 | -5.274 | 7.8713 | 0.8136 | 0.8317 | 1.156 | 0.7464 |
carbazole | 11 | -12.43 | 11.66 | -23.1 | 57.526 | 1.043 | 1.0464 | 1.2259 | 1.1086 |
acridine | 15 | -7.562 | 0.071 | -2.134 | -0.278 | 0.748 | 0.8442 | 1.1321 | 0.6244 |
Table1
Id | Group Symbol | Rg | Qg | Q(UNIFAC) | Example |
g1 | CH3 | 0.9011 | 0.848 | 0.848 | 2,2,4- trimethylpentane |
g2 | CH2 | 0.6744 | 0.54 | 0.54 | 5 CH3, 1 CH2, 1 CH, 1C |
g3 | CH | 0.4469 | 0.228 | 0.228 | |
g4 | C | 0.2195 | 0.0000 | 0.0000 | |
g5 | OH | 1.0000 | 1.7700 | 1.2000 | Ethanol 1 CH3, 1 CH2, 1 OH |
g6 | ACH* | 0.5313 | 0.4000 | 0.4000 | Iso-butylbenzene |
g7 | AC | 0.3652 | 0.1200 | 0.1200 | 5 ACH, 1AC, 2CH3, 1CH2 1CH |
g8 | ACOH | 0.8952 | 1.2562 | 0.6800 | Phenol 5 ACH, 1 ACOH |
g9 | ACNH2 | 1.0600 | 1.1975 | 0.8160 | Aniline 5 ACH, 1 ACNH2 |
g10 |
CAN | 0.8978 | 0.5332 | _____ | Dimethylaniline 5 ACH, 1 ACN, 2 CH3 |
g11 | ACCl | 1.1562 | 0.8440 | 0.8440 | Chlorobenzene 5 ACH, 1ACCl |
g12 | ACBr | 1.3144 | 0.9611 | 0.9520 | Bromobenzene 5ACH, 1ACBr |
g13 | ACCOOH | 1.6665 | 2.1967 | 1.3440 | Benzoic acid 5 ACH, 1ACCOOH |
g14 | ACOCH3 | 1.5102 | 1.3462 | 1.2080 | Anisole 5 ACH, 1 ACOCH3 |
g15 | ACOCH2 | 1.2835 | 1.1031 | 0.9000 | Phenetole 5 ACH, 1 ACOCH2 ,1 CH3 |
g16 | ACCH=CH2 | 1.7106 | 1.2068 | 1.2960 | Styrene 5 ACH, 1ACCH=CH2 |
g17 | AN | 0.3428 | 0.3675 | 0.1130 | Pyridine 5 ACH, 1 AN |
g18 | ANH | 0.5326 | 0.7742 | ------ | Carbazole 8 ACH, 4AC, 1 ANH |
g19 | AO | 0.2439 | 0.2706 | ------ | Furan 4 ACH, 1 AO |
g20 | AS | 0.9188 | 0.6747 | ------ | Thiopene 4 ACH, 1AS |
*: All groups starting with "A" are aromatic groups |
Id | Group Symbol | Rg | Qg | Q(UNIFAC) | Example |
g1 | CH3 | 0.9011 | 0.848 | 0.848 | 2,2,4- trimethylpentane |
g2 | CH2 | 0.6744 | 0.54 | 0.54 | 5 CH3, 1 CH2, 1 CH, 1C |
g3 | CH | 0.4469 | 0.228 | 0.228 | |
g4 | C | 0.2195 | 0.0000 | 0.0000 | |
g5 | OH | 1.0000 | 1.7700 | 1.2000 | Ethanol 1 CH3, 1 CH2, 1 OH |
g6 | ACH* | 0.5313 | 0.4000 | 0.4000 | Iso-butylbenzene |
g7 | AC | 0.3652 | 0.1200 | 0.1200 | 5 ACH, 1AC, 2CH3, 1CH2 1CH |
g8 | ACOH | 0.8952 | 1.2562 | 0.6800 | Phenol 5 ACH, 1 ACOH |
g9 | ACNH2 | 1.0600 | 1.1975 | 0.8160 | Aniline 5 ACH, 1 ACNH2 |
g10 |
CAN | 0.8978 | 0.5332 | _____ | Dimethylaniline 5 ACH, 1 ACN, 2 CH3 |
g11 | ACCl | 1.1562 | 0.8440 | 0.8440 | Chlorobenzene 5 ACH, 1ACCl |
g12 | ACBr | 1.3144 | 0.9611 | 0.9520 | Bromobenzene 5ACH, 1ACBr |
g13 | ACCOOH | 1.6665 | 2.1967 | 1.3440 | Benzoic acid 5 ACH, 1ACCOOH |
g14 | ACOCH3 | 1.5102 | 1.3462 | 1.2080 | Anisole 5 ACH, 1 ACOCH3 |
g15 | ACOCH2 | 1.2835 | 1.1031 | 0.9000 | Phenetole 5 ACH, 1 ACOCH2 ,1 CH3 |
g16 | ACCH=CH2 | 1.7106 | 1.2068 | 1.2960 | Styrene 5 ACH, 1ACCH=CH2 |
g17 | AN | 0.3428 | 0.3675 | 0.1130 | Pyridine 5 ACH, 1 AN |
g18 | ANH | 0.5326 | 0.7742 | ------ | Carbazole 8 ACH, 4AC, 1 ANH |
g19 | AO | 0.2439 | 0.2706 | ------ | Furan 4 ACH, 1 AO |
g20 | AS | 0.9188 | 0.6747 | ------ | Thiopene 4 ACH, 1AS |
*: All groups starting with "A" are aromatic groups |
Table2 Volume (Rg ) and Surface area (Qg) Contributions of various groups (equation 7)
Id. | Structure | Qr |
r1 | One aromatic-ring | 0.45023 |
r2 | Two aromatic-ring | 0.71355 |
r3 | Three aromatic-ring | 1.10481 |
r4 | Four aromatic-ring | 1.238 |
r5 | One aromatic-one naphthalene (fused) | 0.60446 |
r6 | Two aromatic-one naphthalene (fused) | 1.01571 |
r7 | Cyclohexane (without attachment) | 0.102451 |
r8 | Cyclohexane (with attachment) | -0.118173 |
r9 | Isoquinoline | -0.13794 |
Table3 Contributions to Surface Area (Qr) of Various Ring Structures ( Equation 7)
Id. | Structure | Qs | Qp |
s1 | Branch | -0.08289 | ----- |
s2 | Branch | -0.1233 | ----- |
s3 | An alkyl group in the longest chain attached to a ring | -0.02157 | ----- |
P1 | Attachment to an aromatic ring in ortho position | ---- | -0.0128 |
P2 | Two attachments to a carbon in a hydro-aromatic ring | ---- | -0.0539 |
Table4 Contributions to Surface Area (Qs) and Positional factors (Qp) for Some Molecular Structures (Equation 7)
Absolute percent errors for 10 models | |||||||||||||||
Compound types | Tr Range | Pts. | Method1 | Method2 | Method3 | Method4 | L-K | Twu-w | Pert2 | Method5 | Method6 | Twu-W | |||
Pts. | Error | Pts. | Error | Pts. | Error | ||||||||||
Alkanes | 0.3-0.5 | 76 | 1.26 | 4.85 | 13.32 | 8.41 | 8.73 | 4.9 | 6.46 | 76 | 10.19 | 75 | 12.92 | 76 | 8.52 |
0.5-0.7 | 599 | 0.1 | 1.34 | 1.2 | 2.71 | 2.99 | 1.91 | 1.6 | 593 | 4.79 | 576 | 12.29 | 128 | 1.74 | |
0.7-1.0 | 231 | 0.3 | 2.62 | 2.79 | 2.23 | 1.79 | 1.78 | 1.77 | 237 | 3.85 | 255 | 9.26 | 155 | 0.96 | |
Total | 906 | 0.25 | 1.96 | 2.62 | 3.07 | 3.17 | 2.13 | 2.05 | 906 | 5 | 906 | 11.49 | 359 | 2.84 | |
Alcohols | 0.5-0.7 | 154 | 0.09 | 5.15 | 7.33 | 16.41 | 10.72 | 11.16 | 11.17 | 139 | 32.22 | 149 | 36.05 | 0 | --- |
0.7-1.0 | 31 | 0.05 | 8.72 | 14.06 | 15.74 | 1.92 | 2.05 | 1.99 | 46 | 21.18 | 36 | 59.8 | 0 | --- | |
Total | 185 | 0.08 | 5.75 | 8.46 | 16.3 | 9.24 | 9.63 | 9.63 | 185 | 29.48 | 185 | 40.67 | 0 | --- | |
Alkyl-benzenes | 0.3-0.5 | 9.4 | 0.76 | 1.39 | 3.93 | 10.05 | 8.43 | 7.08 | 5.36 | 94 | 10.65 | 98 | 20.57 | 94 | 4.31 |
0.5-0.7 | 421 | 0.21 | 1.18 | 0.97 | 4.27 | 3.83 | 3.18 | 3.03 | 423 | 4.63 | 419 | 14.31 | 204 | 2.04 | |
0.7-1.0 | 191 | 0.18 | 0.87 | 0.64 | 0.67 | 0.64 | 0.57 | 0.59 | 189 | 3.06 | 189 | 8.88 | 191 | 1.26 | |
Total | 706 | 0.28 | 1.12 | 1.27 | 4.06 | 3.58 | 2.99 | 2.68 | 706 | 5.01 | 706 | 13.73 | 489 | 2.17 | |
Phenols | 0.3-0.5 | 29 | 6.36 | 12.08 | 24.17 | 13.12 | 17.25 | 17.56 | 19.26 | 31 | 10.57 | 23 | 53.73 | 29 | 10.35 |
0.5-0.7 | 117 | 0.52 | 3.11 | 6.4 | 7.67 | 3.08 | 3.36 | 4.1 | 115 | 10.38 | 121 | 43.61 | 117 | 3.56 | |
0.7-1.0 | 72 | 1.37 | 3.39 | 2.87 | 4.6 | 2.3 | 2.25 | 2.3 | 72 | 5.65 | 74 | 12.19 | 72 | 3.44 | |
Total | 218 | 1.58 | 4.4 | 7.6 | 7.38 | 4.71 | 4.88 | 5.52 | 218 | 8.85 | 218 | 34.01 | 218 | 4.42 | |
Hydro-aromatics | 0.3-0.5 | 7 | 0.15 | 0.73 | 2.05 | 16.85 | 8 | 9.53 | 13.59 | 7 | 16.26 | 8 | 5.14 | 7 | 9.03 |
0.5-0.7 | 151 | 0.14 | 1.47 | 1.56 | 5.05 | 4.3 | 5.07 | 5.35 | 151 | 10.13 | 146 | 17.31 | 11 | 0.66 | |
0.7-1.0 | 16 | 0.3 | 0.18 | 0.09 | 1.08 | 0.19 | 0.27 | 0.4 | 16 | 1.37 | 20 | 14.72 | 4 | 0.4 | |
Total | 174 | 0.16 | 1.32 | 1.45 | 5.16 | 4.07 | 4.81 | 5.22 | 174 | 9.57 | 174 | 16.46 | 22 | 3.28 | |
Two-ring aromatics | 0.3-0.5 | 73 | 1.26 | 4.59 | 9.96 | 9.56 | 28 | 26.69 | 29.57 | 70 | 20.09 | 69 | 25.36 | 73 | 6.6 |
0.5-0.7 | 130 | 0.44 | 2.39 | 1.58 | 4.24 | 13.43 | 13.67 | 13.81 | 134 | 13.04 | 136 | 24.03 | 124 | 5.66 | |
0.7-1.0 | 95 | 0.79 | 2.92 | 2.82 | 3.25 | 3.87 | 3.87 | 3.87 | 94 | 7.88 | 93 | 13.39 | 92 | 3.65 | |
Total | 298 | 0.75 | 3.1 | 4.03 | 5.23 | 13.95 | 13.74 | 14.5 | 298 | 13.07 | 298 | 21.03 | 289 | 5.26 | |
3,4-ring aromatics | 0.3-0.5 | 13 | 2.07 | 12.38 | 20.18 | 18.69 | 37.78 | 39.03 | 38.81 | 14 | 24.93 | 16 | 29.24 | 13 | 14.84 |
0.5-0.7 | 128 | 7.28 | 5.8 | 8.83 | 16.48 | 18.1 | 17.83 | 17.88 | 136 | 25.13 | 132 | 26.06 | 68 | 31.89 | |
0.7-1.0 | 32 | 4.46 | 8.95 | 7.39 | 12.9 | 8.76 | 8.65 | 8.66 | 23 | 24.54 | 25 | 16.47 | 13 | 28.65 | |
Total | 173 | 6.37 | 6.88 | 9.42 | 15.99 | 17.85 | 17.72 | 17.75 | 173 | 25.03 | 173 | 24.97 | 94 | 29.08 | |
Other ring compounds | 0.3-0.5 | 53 | 0.64 | 3.3 | 7.01 | 12.42 | 6.19 | 7.03 | 7.75 | 55 | 12.28 | 49 | 51.98 | 51 | 6.52 |
0.5-0.7 | 194 | 0.26 | 1.48 | 0.92 | 5.66 | 2.84 | 1.9 | 1.83 | 193 | 10.3 | 197 | 27.59 | 104 | 1.69 | |
0.7-1.0 | 64 | 0.53 | 1.92 | 1.66 | 3.07 | 1.62 | 1.63 | 1.67 | 63 | 4.41 | 65 | 17.52 | 60 | 1.81 | |
Total | 311 | 0.38 | 1.88 | 2.11 | 6.28 | 3.16 | 2.72 | 2.81 | 311 | 9.46 | 311 | 29.33 | 215 | 2.87 | |
All compounds | 0.3-0.5 | 345 | 1.47 | 4.42 | 10.02 | 10.67 | 14.13 | 12.88 | 13.69 | 347 | 13.39 | 338 | 26.71 | 343 | 7.07 |
0.5-0.7 | 1894 | 0.68 | 2.12 | 2.51 | 6 | 5.64 | 5.17 | 5.11 | 1884 | 10.17 | 1876 | 20.46 | 756 | 5.43 | |
0.7-1.0 | 732 | 0.63 | 2.7 | 2.76 | 3.28 | 2.07 | 2.05 | 2.06 | 740 | 6.05 | 757 | 13.45 | 587 | 2.48 | |
Total | 2971 | 0.76 | 2.53 | 3.44 | 5.87 | 5.74 | 5.29 | 5.35 | 2971 | 9.52 | 2971 | 19.39 | 1686 | 4.74 |
Table5
Temperature Range | No. Pts | Method2 | Method3 | Method4 | Lee-Kesler |
Tm ≤ T ≤ (Tm +30ºK) | 100 | 8.06% | 15.65% | 13.70% | 20.29% |
T nearest to Tb | 127 | 3.15% | 2.92% | 5.01% | 2.54% |
Table6 Comparison between our methods and Lee-Kesler Method in Temperature ranges around melting and boiling points.