Experimental data for molecule 20
Basic Information
| MolID |
PubChemID |
Name |
PhrName |
Formula |
Mol Weight (g/mol) |
Charge |
CAS |
InChiKey |
SMILES |
IUPAC Name |
| 20 |
8082 |
Piperidine; Azacyclohexane |
Amine_ooooic |
C5H11N |
85.15 |
0 |
110-89-4 |
NQRYJNQNLNOLGT-UHFFFAOYSA-N |
C1CCNCC1 |
piperidine |
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 |
| 20 |
Piperidine; Azacyclohexane |
Hg2+ |
logK |
ML |
M; L |
25 |
0.5 |
None |
8.74 |
-12 |
0 |
|
04MSM |
| 20 |
Piperidine; Azacyclohexane |
Hg2+ |
logK |
ML2 |
M; L; L |
25 |
0.5 |
None |
17.4 |
-18 |
19 |
|
04MSM |
Solvation Free Energy
| MolID |
Name |
ΔGsolv (kcal/mol) |
Reference |
| 20 |
Piperidine; Azacyclohexane |
-5.11 |
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 |
| 20 |
Piperidine; Azacyclohexane |
HL |
11.123 |
25.0 |
|
None |
17CRC0525 |
|
|
|
None |
| 20 |
Piperidine; Azacyclohexane |
HL |
11.125 |
25 |
0.0 |
None |
04MSM |
-12.70 |
8.3 |
|
04MSM |
| 20 |
Piperidine; Azacyclohexane |
HL |
11.12 |
25 |
0.5 |
None |
04MSM |
-13.17 |
6.7 |
|
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 |
