. Author manuscript; available in PMC: 2012 Apr 25.

Published in final edited form as: J Chem Inf Model. 2011 Mar 25;51(4):918–929. doi: 10.1021/ci2000192

Table 2.

Atomic (σ, cal mol⁻¹ Ǻ⁻²) and dipolar (η, cal mol⁻¹ D⁻¹) solvation parameters for transfer from 9 organic solvents to water obtained with μ¹-model for electrostatic contributions

Parameter	CHX	HDC	DBE	DEE	BNZ	OCT	DCE	CHL	DCD
σ_Csp3	21±1	20±1	21±1	18±1	21±1	17±1	20±1	21±1	16±3
σ_Csp2	19±1	20±1	22±1	19±1	23±2	19±1	23±1	22±1	20±2
σ_Csp3pol	5±2	0±3	0±4	0±3	4±4	2±2	4±3	5±2	10±4
σ_S	6±5	12±5	-	17±6	-	8±3	-	6±5	-
σ_Csp1		3 ± 5				6±4
σ_N≡		2±9				3±6
σ_F		12±4				9±4
σ_Cl		17±2				16±2
σ_Br		20±5				17±5
σ_I		23±4				19±3
σ_N=O		28±9				19±8
σ_N/NH	−38±4	−44±5	−29±8	−25±6	−42±8	−11±3	−23±5	−29±5	−34±6
σ_OH	−54±3	−55±4	−15±5	−10±5	−46±6	−3±3	−44±4	−45±4	−45±5
σ_O	−29±5	−32±7	−11±8	−3±7	−18±8	−2±4	−16±5	−24±6	−32±9
η	−1063±86	−943±119	−973±157	−864±152	−785±186	−578±64	−550±110	−420±110	−818±127

rmse	0.78	0.62	0.78	0.66	0.76	0.59	0.66	0.65	0.70
N_data	96	93	51	53	46	139	64	70	38

Abbreviation of solvent names: CHX, cyclohexane; HDC, hydrocarbon; DBE, dibutylether; DEE, diethylether; BNZ, benzene; OCT, octanol; DCE, 1,2-dichloroethane; CHL, chloroform; DCD, 1,9-decadiene.