- InChI
- InChI=1S/C9H12N2O4/c1-4-15-9(12)7-5(2)8(11(13)14)6(3)10-7/h10H,4H2,1-3H3
- InChI Key
- AZGXAAUDJWAVHF-UHFFFAOYSA-N
- Formula
- C9H12N2O4
- SMILES
-
CCOC(=O)c1[nH]c(C)c([N+](=O)[O
-])c1C - Molecular Weight1
- 212.20
- CAS
- 5463-44-5
- Other Names
-
- Pyrrole-2-carboxylic acid, 3,5-dimethyl-4-nitro-, ethyl ester
- 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).
- 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 | 0.6976 | Relay (1.0) Calculated Property | |
| ΔfG° | -36.67 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -367.30 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 78.66 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.76 | eV | NIST |
| log10WS | -3.09 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.235 | Crippen Calculated Property | |
| McVol | 153.050 | ml/mol | McGowan Calculated Property |
| Pc | 2566.43 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 563.39 | K | Relay (1.0) Calculated Property |
| Tc | 819.36 | K | Relay (1.0) Calculated Property |
| Tfus | 384.18 | K | Relay (1.0) Calculated Property |
| Vc | 0.560 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 1H-Pyrrole-2-carboxylic acid, 3,5-dimethyl-4-nitro-, 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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