- InChI
- InChI=1S/C23H43NO4/c1-4-5-6-7-8-9-10-11-12-13-18-27-22(25)21-14-16-24(17-15-21)23(26)28-19-20(2)3/h20-21H,4-19H2,1-3H3
- InChI Key
- CCNGTPRDBILBQN-UHFFFAOYSA-N
- Formula
- C23H43NO4
- SMILES
-
CCCCCCCCCCCCOC(=O)C1CCN(C(=O)O
CC(C)C)CC1 - Molecular Weight1
- 397.59
- 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 | 1.0587 | Relay (... Calculated Property | |
| ΔfG° | -216.91 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1051.35 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 111.26 | kJ/mol | Relay (... Calculated Property |
| IE | 9.16 | eV | Relay (... Calculated Property |
| log10WS | -5.39 | Relay (... Calculated Property | |
| logPoct/wat | 5.955 | Crippen Calculated Property | |
| McVol | 348.930 | ml/mol | McGowan Calculated Property |
| Pc | 683.40 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2859.00; 2859.00] |
|
|
| Inp | 2859.00 | NIST | |
| Inp | 2859.00 | NIST | |
| Tboil | 668.68 | K | Relay (... Calculated Property |
| Tc | 864.55 | K | Relay (... Calculated Property |
| Tfus | 302.40 | K | Relay (... Calculated Property |
| Vc | 1.314 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Isonipecotic acid, N-isobutoxycarbonyl-, dodecyl 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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