- InChI
- InChI=1S/C15H18N2O5/c1-2-22-15(19)12-7-9-16(10-8-12)14(18)11-3-5-13(6-4-11)17(20)21/h3-6,12H,2,7-10H2,1H3
- InChI Key
- SFUOAIRNUIFKPE-UHFFFAOYSA-N
- Formula
- C15H18N2O5
- SMILES
-
CCOC(=O)C1CCN(C(=O)c2ccc([N+](
=O)[O-])cc2)CC1 - Molecular Weight1
- 306.31
- 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 | 0.7880 | Relay (1.0) Calculated Property | |
| ΔfG° | -0.24 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -453.65 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 107.78 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.36 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.25 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.010 | Crippen Calculated Property | |
| McVol | 224.000 | ml/mol | McGowan Calculated Property |
| Pc | 1684.29 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2695.00; 2695.00] |
|
|
| Inp | 2695.00 | NIST | |
| Inp | 2695.00 | NIST | |
| Tboil | 647.70 | K | Relay (1.0) Calculated Property |
| Tc | 919.09 | K | Relay (1.0) Calculated Property |
| Tfus | 389.45 | K | Relay (1.0) Calculated Property |
| Vc | 0.787 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isonipecotic acid, N-(4-nitrobenzoyl)-, ethyl 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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