- InChI
- InChI=1S/C17H22ClNO3/c1-12(2)11-22-17(21)13-7-9-19(10-8-13)16(20)14-5-3-4-6-15(14)18/h3-6,12-13H,7-11H2,1-2H3
- InChI Key
- FGTLJFLPYZJMHR-UHFFFAOYSA-N
- Formula
- C17H22ClNO3
- SMILES
-
CC(C)COC(=O)C1CCN(C(=O)c2ccccc
2Cl)CC1 - Molecular Weight1
- 323.81
- 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 | 0.7122 | Relay (1.0) Calculated Property | |
| ΔfG° | -110.80 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -564.87 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 92.62 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.91 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.88 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.391 | Crippen Calculated Property | |
| McVol | 247.000 | ml/mol | McGowan Calculated Property |
| Pc | 1422.09 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2555.00; 2555.00] |
|
|
| Inp | 2555.00 | NIST | |
| Inp | 2555.00 | NIST | |
| Tboil | 655.71 | K | Relay (1.0) Calculated Property |
| Tc | 894.57 | K | Relay (1.0) Calculated Property |
| Tfus | 354.48 | K | Relay (1.0) Calculated Property |
| Vc | 0.885 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isonipecotic acid, N-(2-chlorobenzoyl)-, isobutyl 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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