Experimental data for molecule 107
Basic Information
| MolID |
PubChemID |
Name |
PhrName |
Formula |
Mol Weight (g/mol) |
Charge |
CAS |
InChiKey |
SMILES |
IUPAC Name |
| 107 |
101 |
3-Hydroxybenzaldehyde |
|
C7H6O2 |
122.123 |
0 |
100-83-4 |
IAVREABSGIHHMO-UHFFFAOYSA-N |
C1=CC(=CC(=C1)O)C=O |
3-hydroxybenzaldehyde |
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 |
| 107 |
3-Hydroxybenzaldehyde |
-9.51 |
12MNSol |
| 107 |
3-Hydroxybenzaldehyde |
-9.5 |
06RACK |
| 107 |
3-Hydroxybenzaldehyde |
-9.52 |
13FreeSolv |
| 107 |
3-Hydroxybenzaldehyde |
-9.51 |
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 |
| 107 |
3-Hydroxybenzaldehyde |
HL |
8.98 |
25.0 |
|
None |
17CRC0525 |
|
|
|
None |
| 107 |
3-Hydroxybenzaldehyde |
HL |
8.988 |
25 |
0.0 |
None |
04MSM |
-20.9 |
24.4 |
|
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. |
| 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. |
|
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