- InChI
- InChI=1S/C19H27NO4/c1-3-4-7-14-24-19(22)15-10-12-20(13-11-15)18(21)16-8-5-6-9-17(16)23-2/h5-6,8-9,15H,3-4,7,10-14H2,1-2H3
- InChI Key
- MHECOSDQLJKSFI-UHFFFAOYSA-N
- Formula
- C19H27NO4
- SMILES
-
CCCCCOC(=O)C1CCN(C(=O)c2ccccc2
OC)CC1 - Molecular Weight1
- 333.42
- 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 | 0.8534 | Relay (1.0) Calculated Property | |
| ΔfG° | -164.00 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -660.02 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 99.17 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.35 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.63 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.281 | Crippen Calculated Property | |
| McVol | 268.810 | ml/mol | McGowan Calculated Property |
| Pc | 1296.05 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2696.00 | NIST | |
| Tboil | 673.89 | K | Relay (1.0) Calculated Property |
| Tc | 896.03 | K | Relay (1.0) Calculated Property |
| Tfus | 353.71 | K | Relay (1.0) Calculated Property |
| Vc | 0.975 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isonipecotic acid, N-(2-methoxybenzoyl)-, 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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