- InChI
- InChI=1S/C13H12O2S/c1-9-6-10(2)8-11(7-9)15-13(14)12-4-3-5-16-12/h3-8H,1-2H3
- InChI Key
- KZBZXGUQWVMSAY-UHFFFAOYSA-N
- Formula
- C13H12O2S
- SMILES
- Cc1cc(C)cc(OC(=O)c2cccs2)c1
- Molecular Weight1
- 232.30
- 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).
- Inp : Non-polar retention indices.
- 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 | 0.6246 | Relay (1.0) Calculated Property | |
| ΔfG° | -71.64 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -208.75 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 82.67 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.26 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.54 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.584 | Crippen Calculated Property | |
| McVol | 174.600 | ml/mol | McGowan Calculated Property |
| Pc | 2812.40 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 1855.00 | NIST | |
| Tboil | 599.66 | K | Relay (1.0) Calculated Property |
| Tc | 848.67 | K | Relay (1.0) Calculated Property |
| Tfus | 321.29 | K | Relay (1.0) Calculated Property |
| Vc | 0.641 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 2-Thiophenecarboxylic acid, 3,5-dimethylphenyl 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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