- InChI
- InChI=1S/C21H30N2O5/c1-2-3-4-5-6-7-16-28-21(25)18-12-14-22(15-13-18)20(24)17-8-10-19(11-9-17)23(26)27/h8-11,18H,2-7,12-16H2,1H3
- InChI Key
- HGWBEPOMMROTNU-UHFFFAOYSA-N
- Formula
- C21H30N2O5
- SMILES
-
CCCCCCCCOC(=O)C1CCN(C(=O)c2ccc
([N+](=O)[O-])cc2)CC1 - Molecular Weight1
- 390.47
- 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 | 1.0456 | Relay (1.0) Calculated Property | |
| ΔfG° | 37.89 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -594.53 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 121.56 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.31 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.30 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.351 | Crippen Calculated Property | |
| McVol | 308.540 | ml/mol | McGowan Calculated Property |
| Pc | 1049.85 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [3353.00; 3353.00] |
|
|
| Inp | 3353.00 | NIST | |
| Inp | 3353.00 | NIST | |
| Tboil | 692.27 | K | Relay (1.0) Calculated Property |
| Tc | 964.96 | K | Relay (1.0) Calculated Property |
| Tfus | 352.71 | K | Relay (1.0) Calculated Property |
| Vc | 1.109 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isonipecotic acid, N-(4-nitrobenzoyl)-, octyl 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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