- InChI
- InChI=1S/C17H23NO4/c1-3-11-22-17(20)13-7-9-18(10-8-13)16(19)14-5-4-6-15(12-14)21-2/h4-6,12-13H,3,7-11H2,1-2H3
- InChI Key
- NWIWGUVTSXQKRZ-UHFFFAOYSA-N
- Formula
- C17H23NO4
- SMILES
-
CCCOC(=O)C1CCN(C(=O)c2cccc(OC)
c2)CC1 - Molecular Weight1
- 305.37
- 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 | 0.7781 | Relay (1.0) Calculated Property | |
| ΔfG° | -179.48 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -611.16 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 95.11 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.41 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.26 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.501 | Crippen Calculated Property | |
| McVol | 240.630 | ml/mol | McGowan Calculated Property |
| Pc | 1455.07 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2588.00 | NIST | |
| Tboil | 666.48 | K | Relay (1.0) Calculated Property |
| Tc | 878.90 | K | Relay (1.0) Calculated Property |
| Tfus | 338.57 | K | Relay (1.0) Calculated Property |
| Vc | 0.866 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isonipecotic acid, N-(3-methoxybenzoyl)-, propyl 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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