- InChI
- InChI=1S/C8H11NO2/c1-5-4-9-6(2)7(5)8(10)11-3/h4,9H,1-3H3
- InChI Key
- WTRAMBVKRHNQQU-UHFFFAOYSA-N
- Formula
- C8H11NO2
- SMILES
- COC(=O)c1c(C)c[nH]c1C
- Molecular Weight1
- 153.18
- CAS
- 52459-90-2
- Other Names
-
- 2,4-Dimethyl-1H-pyrrole-3-carboxylic acid methyl 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).
- 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 | 0.5367 | Relay (... Calculated Property | |
| ΔcH°solid | -4297.80 ± 4.20 | kJ/mol | NIST |
| ΔfG° | -118.56 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -343.24 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 68.12 | kJ/mol | Relay (... Calculated Property |
| IE | 7.96 | eV | Relay (... Calculated Property |
| log10WS | -1.94 | Relay (... Calculated Property | |
| logPoct/wat | 0.936 | Crippen Calculated Property | |
| McVol | 121.540 | ml/mol | McGowan Calculated Property |
| Pc | 3297.06 | kPa | Relay (... Calculated Property ⚠️ |
| Tboil | 511.03 | K | Relay (... Calculated Property |
| Tc | 737.39 | K | Relay (... Calculated Property |
| Tfus | 351.51 | K | Relay (... Calculated Property |
| Vc | 0.447 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 1H-Pyrrole-3-carboxylic acid, 2,4-dimethyl-, methyl 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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