Experimental data for molecule 122
Basic Information
| MolID |
PubChemID |
Name |
PhrName |
Formula |
Mol Weight (g/mol) |
Charge |
CAS |
InChiKey |
SMILES |
IUPAC Name |
| 122 |
335 |
o-Cresol |
|
C7H8O |
108.14 |
0 |
95-48-7 |
QWVGKYWNOKOFNN-UHFFFAOYSA-N |
CC1=CC=CC=C1O |
2-methylphenol |
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 |
| 122 |
o-Cresol |
-5.87 |
12MNSol |
| 122 |
o-Cresol |
-5.9 |
13FreeSolv |
| 122 |
o-Cresol |
-5.87 |
06RACK |
| 122 |
o-Cresol |
-5.87 |
09MCT |
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 |
| 122 |
o-Cresol |
HL |
10.29 |
25.0 |
|
None |
17CRC0525 |
|
|
|
None |
| 122 |
o-Cresol |
HL |
10.31 |
25 |
0.0 |
None |
04MSM |
-5.72 |
28.0 |
|
04MSM |
| 122 |
o-Cresol |
HL |
10.09 |
25 |
0.1 |
None |
04MSM |
|
|
|
None |
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. |
| 13FreeSolv |
David L. Mobley, Experimental and Calculated Small Molecule Hydration Free Energies. eScholarship. Version 0.32. |
| 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 |
| 06RACK |
Rizzo et al., J. Chem. Theory Comput., 2006, 2(1) 128-139. |
| 09MCT |
Marenich et al., J. Phys. Chem. B, 2009, 113 (18) 6378-6396. |
|
|
