- InChI
- InChI=1S/C16H20N2O5/c1-2-11-23-16(20)13-7-9-17(10-8-13)15(19)12-3-5-14(6-4-12)18(21)22/h3-6,13H,2,7-11H2,1H3
- InChI Key
- LMGWLHCMDIYSDF-UHFFFAOYSA-N
- Formula
- C16H20N2O5
- SMILES
-
CCCOC(=O)C1CCN(C(=O)c2ccc([N+]
(=O)[O-])cc2)CC1 - Molecular Weight1
- 320.34
- 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 | 0.8393 | Relay (... Calculated Property | |
| ΔfG° | 3.32 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -479.19 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 105.63 | kJ/mol | Relay (... Calculated Property |
| IE | 9.43 | eV | Relay (... Calculated Property |
| log10WS | -3.60 | Relay (... Calculated Property | |
| logPoct/wat | 2.400 | Crippen Calculated Property | |
| McVol | 238.090 | ml/mol | McGowan Calculated Property |
| Pc | 1593.19 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | 2798.00 | NIST | |
| Tboil | 657.82 | K | Relay (... Calculated Property |
| Tc | 924.75 | K | Relay (... Calculated Property |
| Tfus | 367.52 | K | Relay (... Calculated Property |
| Vc | 0.839 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Isonipecotic acid, N-(4-nitrobenzoyl)-, 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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