Table 5.

Linear regression coefficients of atomic solvation parameters ( ${\sigma }_i^0$, e_i, a_i, and b_i from equation (4), cal mol⁻¹ Å⁻²) obtained with the best dielectric model for complete dataset

Parameter	${\sigma }_i^0$	ei (1/ε term)	ai (α term)	bi (β term)
Neutral compoundsa
σCsp3	17±1	8±2	0	0
σCsp3pol	0±1	0	0	0
σCsp2	15±1	0	7±1	0
σCsp1	3±4	0	0	0
σNH	0	−76±6	0	−17±6
σN	0	−115±22	−4±9	0
σN≡	−1±3	0	0	0
σOH	0	−21±7	−27±3	−75±5
σO	0	−67±7	−13±3	0
σS	1±2	0	7±1	0
σF	10±2	0	7±1	0
σCl	13±1	0	7±1	0
σBr	15±2	0	7±1	0
σI	15±2	0	7±1	0
σN=O	21±2	0	7±1	0
Ionsb
σLi+	0	0	0	−136±41
σNa+	0	0	0	−69±30
σK+	0	0	0	−51±22
σRb+	0	0	0	−36±19
σCs+	0	0	0	−39±18
σNH4+	0	0	0	−23±11
σF−	0	0	−143±10	0
σCl−	0	0	−93±9	0
σBr−	0	0	−62±9	0
σI−	0	0	−29±7	0
σCOO−	0	0	−221±12	0

^aLeast square fit was conducted using 1164 data points and the best dielectric model (μ¹ in equation 3 and the dependence of η on π* in equation 5). The coefficient e_dip,π in equation 5 was −0.773± 0.033 kcal mol⁻¹ D⁻¹. All coefficients with values identified as zero (within the error of determination) were excluded from the fit. Coefficients a_i of C_sp2, S, N=O, F, Cl, Br and I atoms were found to be identical within the error and taken as a single value. During fitting for ions 1/ε-term was excluded because it could not be separated from Born energy.

^bThe least square fit was conducted using 105 data points for 11 ions. Coefficient e_Born in equation (8) was −0.198 ± 0.016.