Experimental data for molecule 54
Basic Information
| MolID |
PubChemID |
Name |
PhrName |
Formula |
Mol Weight (g/mol) |
Charge |
CAS |
InChiKey |
SMILES |
IUPAC Name |
| 54 |
13394 |
3-Hydroxybenzonitrile; 3-Cyanophenol |
|
C7H5NO |
119.123 |
0 |
873-62-1 |
SGHBRHKBCLLVCI-UHFFFAOYSA-N |
C1=CC(=CC(=C1)O)C#N |
3-hydroxybenzonitrile |
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 |
| 54 |
3-Hydroxybenzonitrile; 3-Cyanophenol |
-9.65 |
13FreeSolv |
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 |
| 54 |
3-Hydroxybenzonitrile; 3-Cyanophenol |
HL |
8.61 |
25.0 |
|
None |
17CRC0525 |
|
|
|
None |
| 54 |
3-Hydroxybenzonitrile; 3-Cyanophenol |
HL |
8.57 |
25 |
0.0 |
None |
04MSM |
-5.04 |
22.3 |
|
04MSM |
| 54 |
3-Hydroxybenzonitrile; 3-Cyanophenol |
HL |
8.36 |
25 |
0.1 |
None |
04MSM |
-5.3 |
20.5 |
|
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 |
