- InChI
- InChI=1S/C6H5ClOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H3
- InChI Key
- HTZGPEHWQCRXGZ-UHFFFAOYSA-N
- Formula
- C6H5ClOS
- SMILES
- CC(=O)c1ccc(Cl)s1
- Molecular Weight1
- 160.63
- Other Names
-
- 5-Chloro-2-thienyl methyl ketone
- Ethanone, 1-(5-chloro-2-thienyl)-
- Ketone, 5-chloro-2-thienyl methyl
- BA 11044
- 5-Chlor-2-acetyl thiophen
- 5-Chloro-2-acetyl thiophen
- 1-(5-Chloro-2-thienyl)ethanone
- 2-Chloro-5-acetylthiophene
- 5-Chloro-2-acetylthiophene
- NSC 43020
- 1-(5-chloro-2-thienyl)ethan-1-one
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- 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 |
|---|---|---|---|
| ΔvapH° | 61.57 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.16 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.604 | Crippen Calculated Property | |
| McVol | 106.100 | ml/mol | McGowan Calculated Property |
| Tboil | 494.16 | K | Relay (1.0) Calculated Property |
| Tfus | 347.01 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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.
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 390.70 | K | 2.30 | NIST |
Similar Compounds
Find more compounds similar to 2-ACETYL-5-CHLOROTHIOPHENE.
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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