Table 8.

Free Energies of Hydration and Self-solvation (kcal/mol) of 15 Additional Molecules Using OPLS-AA and 1.20*CM5 Charge Models at 25 °C^a

	ΔGhyd			ΔGself
molecule	1.20*CM5	OPLS-AA	exp.b	1.20*CM5	OPLS-AA	exp.b
2,2-dimethylbutane	3.24	3.38	2.51	−3.27	−3.15	−3.60
o-xylene	−0.74	−1.60	−0.90	−4.76	−5.62	−5.96
benzyl alcohol	−4.16	−5.69	−6.63	−5.76	−7.52	−8.61
butanoic acid	−5.59	−4.95	−6.36	−7.97	−7.37	−7.37
cyclohexanone	−4.07	−3.04	−4.91	−7.28	−6.41	−6.26
1,2-dichloroethane	−0.15	−0.94	−1.79	−4.16	−4.57	−4.70
1,4-dioxane	−4.52	−2.32	−5.06	−6.45	−4.78	−5.09
1,2-dimethyoxyethane	−6.57	−3.49	−4.84	−5.26	−4.74	−4.60
N,N-dimethylformamide	−7.63	−6.71	−7.80	−8.76	−6.48	−6.47
propionitrile	−3.90	−3.94	−3.85	−5.00	−4.39	−5.12
2-propanol	−3.08	−4.39	−4.75	−4.55	−5.42	−5.09
nitromethane	−4.05	−3.41	−4.02	−6.31	−5.04	−5.38
N-methylformamide	−10.09	−6.88	−10.00	−12.28	−10.27	−8.27
1-chloropropane	1.30	1.28	−0.33	−3.50	−3.46	−3.80
triethylamine	−0.96	−1.59	−3.22	−4.12	−4.38	−4.50
MUE	0.99	1.28		1.14	0.43

^aLennard-Jones LRCs included.

^bRefs 52–54 and 56–59.