- InChI
- InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
- InChI Key
- YNVOMSDITJMNET-UHFFFAOYSA-N
- Formula
- C5H4O2S
- SMILES
- O=C(O)c1ccsc1
- Molecular Weight1
- 128.15
- CAS
- 88-13-1
- Other Names
-
- .beta.-thiophenecarboxylic acid
- .beta.-thiophenic acid
- 3-Thenoic acid
- Thiophene-3-carboxylic acid
- «beta»-Thiophenecarboxylic acid
- «beta»-Thiophenic acid
- «beta»-Thiophenecarboxylic acid
- «beta»-Thiophenic acid
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (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 | 0.6134 | Relay (1.0) Calculated Property | |
| ΔfG° | -213.26 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -273.91 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 82.13 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.17 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.47 | Aq. Solubility Prediction | |
| logPoct/wat | 1.446 | Crippen Calculated Property | |
| McVol | 85.640 | ml/mol | McGowan Calculated Property |
| Pc | 5220.51 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 521.79 | K | Relay (1.0) Calculated Property |
| Tc | 792.62 | K | Relay (1.0) Calculated Property |
| Tfus | [411.65; 411.85] | K |
|
| Tfus | 411.65 | K | Aq. Solubility Prediction |
| Tfus | 411.85 | K | Solid-liquid equilibrium and thermodynamic research of 3-Thiophenecarboxylic acid in (water + acetic acid) binary solvent mixtures |
| Vc | 0.285 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | 18.30 | kJ/mol | 412.90 | NIST |
Similar Compounds
Find more compounds similar to 3-Thiophenecarboxylic acid.
Mixtures
- Acetic acid + Water + 3-Thiophenecarboxylic acid
- Water + 3-Thiophenecarboxylic acid
- Acetic acid + 3-Thiophenecarboxylic acid
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
- Solid-liquid equilibrium and thermodynamic research of 3-Thiophenecarboxylic acid in (water + acetic acid) binary solvent mixtures
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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