- InChI
- InChI=1S/C12H17NO4/c1-5-16-11(14)9-7(3)10(13-8(9)4)12(15)17-6-2/h13H,5-6H2,1-4H3
- InChI Key
- XSBSXJAYEPDGSF-UHFFFAOYSA-N
- Formula
- C12H17NO4
- SMILES
-
CCOC(=O)c1[nH]c(C)c(C(=O)OCC)c
1C - Molecular Weight1
- 239.27
- CAS
- 2436-79-5
- Other Names
-
- Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, diethyl ester
- Diethyl 3,5-dimethylpyrrole-2,4-dicarboxylate
- Knorr's pyrrole
- 2,4-Dimethyl-3,5-dicarbethoxypyrrole
- 3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid diethyl ester
- 2,4-Dimethyl-3,5-diethoxycarbonyl-pyrrole
- Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate
- Pyrrole-3,5-bis(carboxylic acid), 2,4-dimethyl-, diethyl ester
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase 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 | 0.7536 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -6235.00 ± 6.30 | kJ/mol | NIST |
| ΔfG° | -356.34 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -746.17 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | -916.70 ± 6.30 | kJ/mol | NIST |
| ΔvapH° | 79.82 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.15 | eV | NIST |
| log10WS | -3.06 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.503 | Crippen Calculated Property | |
| McVol | 185.340 | ml/mol | McGowan Calculated Property |
| Pc | 1951.59 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 580.52 | K | Relay (1.0) Calculated Property |
| Tc | 804.78 | K | Relay (1.0) Calculated Property |
| Tfus | 355.25 | K | Relay (1.0) Calculated Property |
| Vc | 0.703 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, diethyl 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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