- InChI
- InChI=1S/C22H33NO3/c1-3-5-7-17-26-22(25)20-13-15-23(16-14-20)21(24)19-11-9-18(10-12-19)8-6-4-2/h9-12,20H,3-8,13-17H2,1-2H3
- InChI Key
- YTMRWPFDSVIEIW-UHFFFAOYSA-N
- Formula
- C22H33NO3
- SMILES
-
CCCCCOC(=O)C1CCN(C(=O)c2ccc(CC
CC)cc2)CC1 - Molecular Weight1
- 359.50
- 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 | 0.9239 | Relay (1.0) Calculated Property | |
| ΔfG° | -63.57 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -613.74 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 107.92 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.65 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.05 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.615 | Crippen Calculated Property | |
| McVol | 305.210 | ml/mol | McGowan Calculated Property |
| Pc | 1004.78 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 3006.00 | NIST | |
| Tboil | 691.12 | K | Relay (1.0) Calculated Property |
| Tc | 909.66 | K | Relay (1.0) Calculated Property |
| Tfus | 318.83 | K | Relay (1.0) Calculated Property |
| Vc | 1.118 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isonipecotic acid, N-(4-butylbenzoyl)-, pentyl 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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