- InChI
- InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
- InChI Key
- UPSPUYADGBWSHF-UHFFFAOYSA-N
- Formula
- C15H15NO3
- SMILES
-
Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)
cc1 - Molecular Weight1
- 257.28
- CAS
- 26171-23-3
- Other Names
-
- 1-Methyl-5-(4-methylbenzoyl)-pyrrole-2-acetic acid
- 1-Methyl-5-p-toluoyl-pyrrole-2-acetic acid
- 1H-Pyrrole-2-acetic acid, 1-methyl-5-(4-methylbenzoyl)-
- Acido 1-metil-5-(p-tolnil)-pirrol-2-acetico
- McN 2559
- Pyrrole-2-acetic acid, 1-methyl-5-p-toluoyl-
- Tolmetine
- 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 | 0.8862 | Relay (1.0) Calculated Property | |
| ΔfG° | -104.72 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -406.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 116.52 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.04 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.96 | Aq. Solubility Prediction | |
| logPoct/wat | 2.192 | Crippen Calculated Property | |
| McVol | 197.980 | ml/mol | McGowan Calculated Property |
| Pc | 2367.68 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 640.30 | K | Relay (1.0) Calculated Property |
| Tc | 930.62 | K | Relay (1.0) Calculated Property |
| Tfus | 440.75 | K | Relay (1.0) Calculated Property |
| Vc | 0.719 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Tolmetin.
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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