- InChI
- InChI=1S/C9H12O2S/c1-11-9(10)6-2-4-8-5-3-7-12-8/h3,5,7H,2,4,6H2,1H3
- InChI Key
- FUTXOYOSYBCRBT-UHFFFAOYSA-N
- Formula
- C9H12O2S
- SMILES
- COC(=O)CCCc1cccs1
- Molecular Weight1
- 184.25
- CAS
- 20828-66-4
- Other Names
-
- Methyl 4-(2-thienyl)butanoate
- 4-(2-Thienyl)butanoic acid methyl ester
- 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 | 0.5125 | Relay (1.0) Calculated Property | |
| ΔfG° | -116.88 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -314.19 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 71.56 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.40 ± 0.30 | eV | NIST |
| log10WS | -2.19 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.244 | Crippen Calculated Property | |
| McVol | 142.000 | ml/mol | McGowan Calculated Property |
| Pc | 2811.86 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 519.35 | K | Relay (1.0) Calculated Property |
| Tc | 720.26 | K | Relay (1.0) Calculated Property |
| Tfus | 264.42 | K | Relay (1.0) Calculated Property |
| Vc | 0.514 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 2-Thiophenebutanoic acid, methyl 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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