. Author manuscript; available in PMC: 2008 Sep 3.

Published in final edited form as: J Phys Chem B. 2007 Jan 18;111(2):408–422. doi: 10.1021/jp065403l

TABLE 9.

Absolute Single-Ion Solvation Free Energies ΔG_S* (in kcal/mol) in Four Solvents^a

ion	H₂O^b	CH₃OH^c	CH₃CN^c	DMSO^c
H⁺	−265.9	−263.5	−260.2	−273.3
Na⁺	−103.2	−101.1	−101.1	−108.9
K⁺	−86.0	−83.3	−85.5	−92.2
Rb⁺	−80.6		−81.8
Cs⁺	−75.1		−72.4
Tl⁺	−87.6	−86.2	−89.8	−95.3
Ag⁺	−118.7	−117.1	−127.8	−129.0
NH₄⁺	−85.2	−85.6	−89.5	−94.3
CH₃NH₃⁺	−76.4	−74.6	−80.4	−83.4
(CH₃)₃NH⁺	−61.1	−60.5
C₅H₁₀NH₂⁺	−64.2	−63.2
pyridineH⁺	−61.1	−60.6	−66.4	−67.0
C₆H₅NH₃⁺	−72.4	−74.0	−76.8	−80.1
Cl⁻	−74.5	−71.5	−62.4	−62.7
Br⁻	−68.3	−65.8	−59.3	−59.8
I⁻	−59.9	−58.2	−53.0
NO₂⁻				−56.3
NO₃⁻			−53.1
CH₃CO₂⁻	−77.6	−73.8	−59.3	−60.6
CH₃CH₂CO₂⁻	−76.2	−72.7
NCCH₂CO₂⁻			−49.4
CF₃CO₂⁻	−59.3		−48.5
C₆H₅CO₂⁻	−71.2	−68.3	−55.9	−56.9
p-FC₆H₄CO₂⁻		−64.5
C₆H₅O⁻	−71.9	−70.0	−55.4	−55.1
p-NO₂C₆H₄O⁻	−57.8	−55.0
CH₃O⁻	−95.0			−68.9
C₂H₅O⁻	−90.7			−64.6
CH₂NO₂⁻	−76.5			−61.3
CH₃SOCH₂⁻	−67.7			−55.4

Add 1.9 kcal/mol to obtain ΔG_S^o.

Reference ⁵⁶.

Present work, based on the average ΔG_S^*,con values of Table 1-3 and 5 and the ΔG_S*(H⁺) values in the first row (from Table 8).

dFrom ΔG_g^o = 350.4 kcal/mol,¹⁶⁵ ΔG_S*(CH₃NO₂) = −5.7 kcal/mol,¹⁰ and pK_a = 17.2.¹⁵⁵ eFrom ΔG_g^o = 366.8 kcal/mol,¹⁶⁵ ΔG_self*(DMSO) = −7.7 kcal/mol (from Table 6) and pK_a = 35.¹⁵⁵