Experimental data for molecule 100
Basic Information
| MolID |
PubChemID |
Name |
PhrName |
Formula |
Mol Weight (g/mol) |
Charge |
CAS |
InChiKey |
SMILES |
IUPAC Name |
| 100 |
7976 |
2-Methylpyrazine |
|
C5H6N2 |
94.117 |
0 |
109-08-0 |
CAWHJQAVHZEVTJ-UHFFFAOYSA-N |
CC1=NC=CN=C1 |
2-methylpyrazine |
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 |
| 100 |
2-Methylpyrazine |
-5.57 |
09MCT |
| 100 |
2-Methylpyrazine |
-5.51 |
13FreeSolv |
| 100 |
2-Methylpyrazine |
-5.57 |
12MNSol |
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 |
| 100 |
2-Methylpyrazine |
HL |
1.45 |
27.0 |
|
None |
17CRC0525 |
|
|
|
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. |
|
|
| 09MCT |
Marenich et al., J. Phys. Chem. B, 2009, 113 (18) 6378-6396. |
