- InChI
- InChI=1S/C21H37NO3/c1-2-3-4-5-8-17-25-21(24)19-13-15-22(16-14-19)20(23)12-11-18-9-6-7-10-18/h18-19H,2-17H2,1H3
- InChI Key
- KIFDCJMXWBPUSQ-UHFFFAOYSA-N
- Formula
- C21H37NO3
- SMILES
-
CCCCCCCOC(=O)C1CCN(C(=O)CCC2CC
CC2)CC1 - Molecular Weight1
- 351.52
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.8690 | Relay (1.0) Calculated Property | |
| ΔfG° | -124.91 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -820.93 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 102.31 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.79 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.21 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.709 | Crippen Calculated Property | |
| McVol | 304.020 | ml/mol | McGowan Calculated Property |
| Pc | 997.02 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2838.00 | NIST | |
| Tboil | 669.41 | K | Relay (1.0) Calculated Property |
| Tc | 892.03 | K | Relay (1.0) Calculated Property |
| Tfus | 325.32 | K | Relay (1.0) Calculated Property |
| Vc | 1.125 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isonipecotic acid, N-(3-cyclopentylpropionyl)-, heptyl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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