- InChI
- InChI=1S/C9H10O3S/c10-7(3-1-5-9(11)12)8-4-2-6-13-8/h2,4,6H,1,3,5H2,(H,11,12)
- InChI Key
- GSQMRVFOHNXKOR-UHFFFAOYSA-N
- Formula
- C9H10O3S
- SMILES
- O=C(O)CCCC(=O)c1cccs1
- Molecular Weight1
- 198.24
- CAS
- 22971-62-6
- 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 | 0.7694 | Relay (1.0) Calculated Property | |
| ΔfG° | -291.17 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -477.13 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 104.41 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.84 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.93 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.186 | Crippen Calculated Property | |
| McVol | 143.570 | ml/mol | McGowan Calculated Property |
| Pc | 3370.43 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 591.91 | K | Relay (1.0) Calculated Property |
| Tc | 813.90 | K | Relay (1.0) Calculated Property |
| Tfus | 393.68 | K | Relay (1.0) Calculated Property |
| Vc | 0.507 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 5-(2-Thienoyl)butyric 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
- McGowan Method
- NIST Webbook
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