Experimental data for molecule 114
Basic Information
| MolID |
PubChemID |
Name |
PhrName |
Formula |
Mol Weight (g/mol) |
Charge |
CAS |
InChiKey |
SMILES |
IUPAC Name |
| 114 |
460 |
2-Methoxyphenol |
|
C7H8O2 |
124.139 |
0 |
90-05-1 |
LHGVFZTZFXWLCP-UHFFFAOYSA-N |
COC1=CC=CC=C1O |
2-methoxyphenol |
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 |
| 114 |
2-Methoxyphenol |
-5.94 |
13FreeSolv |
| 114 |
2-Methoxyphenol |
-5.57 |
06RACK |
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 |
| 114 |
2-Methoxyphenol |
HL |
9.98 |
25.0 |
|
None |
17CRC0525 |
-5.58 |
27.0 |
|
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. |
| 13FreeSolv |
David L. Mobley, Experimental and Calculated Small Molecule Hydration Free Energies. eScholarship. Version 0.32. |
| 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. |
