- InChI
- InChI=1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-7(3)10-8/h5,10H,4H2,1-3H3
- InChI Key
- IZSBSZYFPYIJDI-UHFFFAOYSA-N
- Formula
- C9H13NO2
- SMILES
- CCOC(=O)c1[nH]c(C)cc1C
- Molecular Weight1
- 167.21
- Other Names
-
- 3,5-Dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester
- Ethyl 3,5-dimethyl-2-pyrrolecarboxylate
- Pyrrole-2-carboxylic acid, 3,5-dimethyl-, ethyl ester
- ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (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).
- Tboilr : Boiling point at reduced pressure (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5776 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -4925.00 ± 5.00 | kJ/mol | NIST |
| ΔfH°gas | -375.66 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | -474.50 ± 5.00 | kJ/mol | NIST |
| ΔvapH° | 72.27 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.91 | eV | NIST |
| log10WS | -2.62 | Aq. Solubility Prediction | |
| logPoct/wat | 1.326 | Crippen Calculated Property | |
| McVol | 135.630 | ml/mol | McGowan Calculated Property |
| Pc | 2804.73 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 525.82 | K | Relay (1.0) Calculated Property |
| Tc | 742.99 | K | Relay (1.0) Calculated Property |
| Tfus | 326.25 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 408.70 | K | 1.50 | NIST |
Similar Compounds
Find more compounds similar to 1H-Pyrrole-2-carboxylic acid, 3,5-dimethyl-, 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
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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