- InChI
- InChI=1S/C13H12OS/c1-9(14)12-8-13(15-10(12)2)11-6-4-3-5-7-11/h3-8H,1-2H3
- InChI Key
- GREAZYFTAJMZFD-UHFFFAOYSA-N
- Formula
- C13H12OS
- SMILES
- CC(=O)c1cc(-c2ccccc2)sc1C
- Molecular Weight1
- 216.30
- CAS
- 40932-63-6
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation 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 | 0.4977 | Relay (1.0) Calculated Property | |
| ΔfG° | 84.17 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -6.65 | kJ/mol | Relay (1.0) Calculated Property |
| ΔsubH° | 108.90 ± 0.40 | kJ/mol | NIST |
| ΔvapH° | 83.38 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.31 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.83 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.926 | Crippen Calculated Property | |
| McVol | 168.730 | ml/mol | McGowan Calculated Property |
| Pc | 2763.41 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 604.09 | K | Relay (1.0) Calculated Property |
| Tc | 848.43 | K | Relay (1.0) Calculated Property |
| Tfus | 347.73 | K | Relay (1.0) Calculated Property |
| Vc | 0.611 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔsubH | 107.30 ± 0.40 | kJ/mol | 330.00 | NIST |
Similar Compounds
Find more compounds similar to 3-Acetyl-2-methyl-5-phenylthiophene.
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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