- InChI
- InChI=1S/C20H28ClNO3/c1-2-3-4-5-8-15-25-20(24)16-11-13-22(14-12-16)19(23)17-9-6-7-10-18(17)21/h6-7,9-10,16H,2-5,8,11-15H2,1H3
- InChI Key
- CARCIGJCMDMUCJ-UHFFFAOYSA-N
- Formula
- C20H28ClNO3
- SMILES
-
CCCCCCCOC(=O)C1CCN(C(=O)c2cccc
c2Cl)CC1 - Molecular Weight1
- 365.89
- 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 | 0.8674 | Relay (... Calculated Property | |
| ΔfG° | -84.05 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -609.33 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 104.60 | kJ/mol | Relay (... Calculated Property |
| IE | 8.82 | eV | Relay (... Calculated Property |
| log10WS | -5.09 | Relay (... Calculated Property | |
| logPoct/wat | 4.706 | Crippen Calculated Property | |
| McVol | 289.270 | ml/mol | McGowan Calculated Property |
| Pc | 1218.20 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | 2936.00 | NIST | |
| Tboil | 677.10 | K | Relay (... Calculated Property |
| Tc | 918.36 | K | Relay (... Calculated Property |
| Tfus | 333.85 | K | Relay (... Calculated Property |
| Vc | 1.048 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Isonipecotic acid, N-(2-chlorobenzoyl)-, 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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