- InChI
- InChI=1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)
- InChI Key
- SMJRBWINMFUUDS-UHFFFAOYSA-N
- Formula
- C6H6O2S
- SMILES
- O=C(O)Cc1cccs1
- Molecular Weight1
- 142.18
- CAS
- 1918-77-0
- Other Names
-
- 2-Thienylacetic acid
- Thiophene-2-acetic acid
- Thiopheneacetic acid
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation 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).
- Tboilr : Boiling point at reduced pressure (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 14.00 | kJ/mol | Thermophysical properties of sulfur heterocycles: Thiane and thiophene derivatives |
| ΔsubH° | 97.50 ± 1.40 | kJ/mol | NIST |
| ΔvapH° | 68.84 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.55 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.04 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.375 | Crippen Calculated Property | |
| McVol | 99.730 | ml/mol | McGowan Calculated Property |
| Pc | 4626.08 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 527.77 | K | Relay (1.0) Calculated Property |
| Tfus | 373.49 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | 14.00 | kJ/mol | 337.40 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 433.20 | K | 2.90 | NIST |
Similar Compounds
Find more compounds similar to 2-Thiopheneacetic 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
- Crippen Method
- Thermophysical properties of sulfur heterocycles: Thiane and thiophene derivatives
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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