Experimental data for molecule 87
Basic Information
| MolID |
PubChemID |
Name |
PhrName |
Formula |
Mol Weight (g/mol) |
Charge |
CAS |
InChiKey |
SMILES |
IUPAC Name |
| 87 |
2244 |
Acetylsalicylic acid; 2-(Acetyloxy)benzoic acid; Aspirin |
|
C9H8O4 |
180.159 |
0 |
50-78-2 |
BSYNRYMUTXBXSQ-UHFFFAOYSA-N |
CC(=O)OC1=CC=CC=C1C(=O)O |
2-acetyloxybenzoic 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 |
| 87 |
Acetylsalicylic acid; 2-(Acetyloxy)benzoic acid; Aspirin |
-9.94 |
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 |
| 87 |
Acetylsalicylic acid; 2-(Acetyloxy)benzoic acid; Aspirin |
HL |
3.48 |
25.0 |
|
None |
17CRC0525 |
|
|
|
None |
| 87 |
Acetylsalicylic acid; 2-(Acetyloxy)benzoic acid; Aspirin |
HL |
3.64 |
25 |
|
None |
04MSM |
|
|
|
None |
| 87 |
Acetylsalicylic acid; 2-(Acetyloxy)benzoic acid; Aspirin |
HL |
3.41 |
25 |
0.15 |
None |
04MSM |
|
|
|
None |
| 87 |
Acetylsalicylic acid; 2-(Acetyloxy)benzoic acid; Aspirin |
HL |
3.35 |
25 |
0.5 |
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. |
|
|
| 04MSM |
Martell, A. E.; Smith, R. M.; Motekaitis, R. J., Database 46: NIST Critically Selected Stability Constants of Metal Complexes, Version 8 |
