Table 2.

COSMO file results and predictive PC-SAFT EOS parameters.

	$V\left[boh{r}^3\right]$	$A\left[boh{r}^2\right]$	$m$	$\sigma (\dot{A})$	$\frac{u_o}{k}[K]$	$\frac{{\epsilon }^{\mathit{AB}}}{k}[K]$
Methane	257.18	201.23	1.09	4.06	38.25
Ethane	393.14	277.22	1.22	4.5	204.4
Propane	523.59	344.65	1.32	4.82	269.27
Butane	659.11	418.63	1.49	5	293.75
Pentane	789.52	485.01	1.62	5.17	312.32
Hexane	928.64	560.78	1.81	5.26	320.52
Heptane	1055.55	625.43	1.94	5.36	328.66
Octane	1194.86	701.06	2.13	5.41	332.52
Nonane	1325.04	764.61	2.25	5.5	338.56
Decane	1463.97	843.64	2.48	5.51	339.03
Undecane	1587.51	905.74	2.61	5.57	342.35
Dodecane	1721.47	976.56	2.78	5.6	344.17
Tridecane	1847.83	1040.29	2.92	5.64	346.49
Tetradecane	1987.15	1117.02	3.12	5.65	346.94
Pentadecane	2117.19	1186.78	3.3	5.66	347.76
Hexadecane	2256.59	1256.76	3.45	5.7	349.6
Heptadecane	2391.79	1329.63	3.63	5.71	350.11
Octadecane	2521.29	1397.32	3.79	5.73	350.95
Nonadecane	2615.94	1406.47	3.59	5.91	358.47
Eicosane	2787.1	1537.35	4.14	5.76	352.21
Cyclopentane	696.5	418.38	1.33	5.29	322.87
Cyclohexane	825.5	474.19	1.38	5.53	340.11
Ethylene	361.18	256.13	1.14	4.48	197.82
Propylene	496.9	330.23	1.29	4.78	261.78
1-Butene	628.25	399.74	1.43	4.99	292.66
1-Pentane	762.09	469.08	1.57	5.16	311.33
Methanol	325.95	242.17	1.18	4.27	133.81	3259.86
Ethanol	451.88	309.34	1.28	4.64	235.65	2740.95
1-Propanol	589.87	376.5	1.36	4.97	290.68	2460.56
Propanol	589.87	376.5	1.36	4.97	290.68	2460.56
Butanol	728.92	456.11	1.58	5.07	302.52	2400.22
Pentanol	861.53	525.69	1.73	5.2	315.64	2333.38
Hexanol	990.95	593.37	1.88	5.3	324.25	2289.49
Heptanol	1125.29	664.31	2.05	5.38	330.13	2259.57
Octanol	1259.94	723.04	2.11	5.53	340.44	2207.04
Nonanol	1393.97	805.34	2.38	5.5	338.15	2218.69
Acetic Acid	486.15	327.88	1.32	4.71	249.35	2671.17
Methylamine	352.12	256.53	1.2	4.36	162.95	3111.37
Ethylamine	487.31	329.28	1.33	4.7	247.71	2679.54
Aniline	819.2	478.9	1.45	5.43	333.89	2240.39
Acetone	559.41	364.53	1.37	4.87	276.74	2531.58
Acetonitrile	430.47	296.24	1.24	4.61	230.47	2767.36
Ethyl Acetate	763.62	462.23	1.5	5.25	319.43	2314.09
Methyl Acetate	629.03	402.25	1.45	4.97	289.49	2466.62
2-Phenylacetamide.Mat'	1101.04	617.34	1.72	5.66	347.69	2170.1
4-Methylphthalic Anhydride	1159.78	640	1.72	5.75	352.1	2147.61
Aceclofenac	2387.18	1196.68	2.66	6.33	371.39	2049.31
Acetaminophen	1168.97	651.08	1.79	5.7	349.58	2160.44
Acetylsalicylic Acid	1309.21	698.84	1.76	5.95	360.07	2107.02
Atenolol	2130.34	1130.51	2.81	5.98	361.31	2100.68
Atropine	2191.67	1043.83	2.09	6.67	377.94	2015.95
Benzamide	972.21	549.81	1.55	5.61	345.12	2183.18
Camphor	1249.82	642.07	1.5	6.18	367.47	2069.29
Capecitabine	2526.62	1316.78	3.16	6.09	364.89	2082.43
Cefixime	2967.42	1477.68	3.24	6.38	372.36	2044.37
Celecoxib	2510.77	1274.61	2.9	6.25	369.45	2059.23
Cephalexin	2460.67	1208.32	2.58	6.47	374.28	2034.62
Cimetidine	1972.62	1059.47	2.7	5.91	358.71	2113.95
Dapsone	1772.55	913.98	2.15	6.16	366.83	2072.56
Deferiprone	1066.02	590.35	1.6	5.73	351.16	2152.42
Flurbiprofen	1838.12	952.08	2.26	6.13	366.03	2076.65
Hydroquinone	851.14	495.86	1.49	5.45	335.16	2233.91
Isoniazid	1049.15	594.69	1.69	5.6	344.41	2186.79
Lamotrigine	1652.5	860.9	2.07	6.09	364.96	2082.08
Meclofenamic Acid	1993.66	1001.39	2.23	6.32	371.1	2050.82
Pentoxifylline	2066.17	1082.17	2.62	6.06	363.95	2087.25
Pindolol	1987.66	1053.1	2.61	5.99	361.65	2098.98
P-Nitrobenzamide	1168.2	648.82	1.77	5.72	350.36	2156.47
Probenecid	2260.95	1135.48	2.53	6.32	371.12	2050.7
Sulfamethazine	1976.05	1009.33	2.33	6.22	368.45	2064.32
Vinpocetine	2641.37	1261.17	2.54	6.65	377.66	2017.36
Benzocaine	1298.88	717.38	1.93	5.75	351.87	2148.76
Borneol	1290.13	651.63	1.47	6.29	370.25	2055.15
Carvedilol	3077.3	1549.79	3.48	6.3	370.7	2052.86
Ibuprofen	1735.47	908.34	2.2	6.07	364.08	2086.57
Isoborneol	1288.31	652.16	1.48	6.27	369.9	2056.92
Salicylic Acid	1010.93	567.34	1.58	5.66	347.42	2171.46
Sulfacetamide	1470.16	774.99	1.9	6.02	362.68	2093.72
Trifloxystrobin	2917.8	1472.78	3.32	6.29	370.35	2054.63