Free energies, enthalpies, and volumes of hydration^a.

Molecule	ΔGhyd TIP4Pb	ΔGhyd exptlc	ΔHhyd TIP4Pd	ΔHhyd exptlc	ΔVhyd TIP4Pe	ΔVhyd exptlf
Methane	2.595	1.99	−0.356	−2.747	38.81	42.5
Ethane	2.767	1.83	−0.722	−4.172	55.71	(52.1)g
Propane	2.944	1.96	−2.293	−4.826	68.29	57.3
Butane	3.199	2.07	−2.219	−5.655	91.65	(83.9)g
2-Methylpropane	3.342	2.32	−1.832	−4.825	83.47	(83.9)g
Benzene	0.251	−0.86	−6.071	−7.076	87.03	82.4h
Toluene	−0.192	−0.88	−7.346	−8.101	101.63	98.4h
Ethylbenzene	−0.147	−0.79	−8.730	−9.037	116.34	114.8h
Methanol	−4.612	−5.10	−9.310	−10.25	41.32	38.2
Ethanol	−4.665	−5.00	−11.411	−12.05	58.22	55.1
Propanol	−4.307	−4.85	−11.398	−13.25	73.74	70.6
Butanol	−4.160	−4.72	−13.256	−13.95	81.66	86.6
2-Methyl-2-propanol	−3.204	−4.47	−10.897	−14.73i	89.15	87.6
Phenol	−4.557	−6.61	−11.369	−13.06i	84.40	86.1
Ammonia	−2.928	−4.305	−6.132	−7.874	28.57
Methylamine	−3.259	−4.569	−8.711	−10.269	42.01	41.7
Ethylamine	−3.236	−4.507	−11.166	−12.502	56.23	58.0
Propylamine	−2.978	−4.401	−10.824	−12.821	71.54	74.0
Butylamine	−3.221	−4.302	−12.712	−13.563	86.23	88.8
Diethylamine	−2.723	−4.07	−13.164	−14.762	88.35	90.8
Triethylamine	−1.327	−3.04	−13.756	−16.211	117.77	120.9
Water - TIP4P	−6.190	−6.324	−10.061j	−9.974	18.07	17.96
Mean signed error	1.00		1.726		0.95
Mean unsigned error	1.00		1.734		3.15

^aFor transfer from the gas phase to aqueous solution with at 25 °C and 1 atm; energies in kcal mol⁻¹, volumes in cm³ mol⁻¹.

^bComputed by FEP; uncertainties are ca. ±0.05 kcal mol⁻¹.

^cRef. 38.

^dComputed by the direct method with MC sampling over 5 B configurations; uncertainties are ca. ±0.4 kcal mol⁻¹.

^eThe average uncertainty is ±2 cm³ mol⁻¹.

^fRef. 43.

^gRef. 43, estimated.

^hRef. 44.

ⁱRef. 45.

^jUncertainty is ±0.001 kcal mol⁻¹.