- InChI
- InChI=1S/C9H13NO2/c1-4-12-9(11)8-5-6(2)7(3)10-8/h5,10H,4H2,1-3H3
- InChI Key
- NJUXFNQDUIJYPO-UHFFFAOYSA-N
- Formula
- C9H13NO2
- SMILES
- CCOC(=O)c1cc(C)c(C)[nH]1
- Molecular Weight1
- 167.21
- CAS
- 2199-45-3
- Other Names
-
- 4,5-Dimethyl-1H-pyrrole-2-carboxylic acid ethyl 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 | 0.5767 | Relay (... Calculated Property | |
| ΔcH°solid | -4950.10 ± 5.00 | kJ/mol | NIST |
| ΔfG° | -139.75 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -382.10 | kJ/mol | Relay (... Calculated Property |
| ΔfH°solid | -449.40 ± 5.00 | kJ/mol | NIST |
| ΔvapH° | 71.14 | kJ/mol | Relay (... Calculated Property |
| IE | 8.00 | eV | Relay (... Calculated Property |
| log10WS | -2.57 | Relay (... Calculated Property | |
| logPoct/wat | 1.326 | Crippen Calculated Property | |
| McVol | 135.630 | ml/mol | McGowan Calculated Property |
| Pc | 2779.71 | kPa | Relay (... Calculated Property ⚠️ |
| Tboil | 534.13 | K | Relay (... Calculated Property |
| Tc | 738.23 | K | Relay (... Calculated Property |
| Tfus | 383.01 | K | Relay (... Calculated Property |
| Vc | 0.511 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 1H-Pyrrole-2-carboxylic acid, 4,5-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
- Crippen Method
- McGowan Method
- NIST Webbook
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