Experimental data for molecule 57
Basic Information
| MolID |
PubChemID |
Name |
PhrName |
Formula |
Mol Weight (g/mol) |
Charge |
CAS |
InChiKey |
SMILES |
IUPAC Name |
| 57 |
243 |
Benzoic acid |
Acid_oooofg |
C7H6O2 |
122.123 |
0 |
65-85-0 |
WPYMKLBDIGXBTP-UHFFFAOYSA-N |
C1=CC=C(C=C1)C(=O)O |
benzoic acid |
Stability Constants
| MolID |
Name |
Metal |
Constant |
Species |
Reactants |
T (°C) |
Ionic Strength (M) |
Electrolyte |
logβ (or logK) |
ΔrH° (kcal/mol) |
ΔrS° (kcal/mol) |
ΔrG° (kcal/mol) |
Ref. for Thermal Dynamics Data |
Solvation Free Energy
| MolID |
Name |
ΔGsolv (kcal/mol) |
Reference |
| 57 |
Benzoic acid |
-3.82 |
12MNSol |
pKa
| MolID |
Name |
Species |
pKa |
T (°C) |
Ionic Strength (M) |
Electrolyte |
Ref. for pKa |
ΔrH° (kcal/mol) |
ΔrS° (kcal/mol) |
ΔrG° (kcal/mol) |
Ref. for Thermal Dynamics Data |
| 57 |
Benzoic acid |
HL |
4.204 |
25.0 |
|
None |
17CRC0525 |
|
|
|
None |
| 57 |
Benzoic acid |
HL |
4.202 |
25 |
0.0 |
None |
04MSM |
-0.11 |
18.9 |
|
04MSM |
| 57 |
Benzoic acid |
HL |
4.01 |
25 |
0.1 |
None |
04MSM |
-0.18 |
17.8 |
|
04MSM |
| 57 |
Benzoic acid |
HL |
4.03 |
25 |
1.0 |
NaClO4 |
04MSM |
-0.31 |
17.4 |
|
04MSM |
References
| RefID |
Reference |
| 17CRC0525 |
"Dissociation Constants of Organic Acids and Bases," in CRC Handbook of Chemistry and Physics, 97th Edition (Internet Version 2017), W. M. Haynes, ed., CRC Press/Taylor & Francis, Boca Raton, FL. |
| 12MNSol |
Marenich et al., Minnesota Solvation Database-version 2012. |
|
|
| 04MSM |
Martell, A. E.; Smith, R. M.; Motekaitis, R. J., Database 46: NIST Critically Selected Stability Constants of Metal Complexes, Version 8 |
