- InChI
- InChI=1S/C21H31NO3/c1-2-3-4-8-17-25-21(24)19-13-15-22(16-14-19)20(23)12-11-18-9-6-5-7-10-18/h5-7,9-10,19H,2-4,8,11-17H2,1H3
- InChI Key
- KQCOKBNSQGDGCF-UHFFFAOYSA-N
- Formula
- C21H31NO3
- SMILES
-
CCCCCCOC(=O)C1CCN(C(=O)CCc2ccc
cc2)CC1 - Molecular Weight1
- 345.48
- 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 | 0.8660 | Relay (1.0) Calculated Property | |
| ΔfG° | -47.42 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -571.20 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 105.27 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.55 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.71 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.981 | Crippen Calculated Property | |
| McVol | 291.120 | ml/mol | McGowan Calculated Property |
| Pc | 1219.95 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2892.00 | NIST | |
| Tboil | 671.58 | K | Relay (1.0) Calculated Property |
| Tc | 900.06 | K | Relay (1.0) Calculated Property |
| Tfus | 327.22 | K | Relay (1.0) Calculated Property |
| Vc | 1.060 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isonipecotic acid, N-(3-phenylpropionyl)-, hexyl 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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