- InChI
- InChI=1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3
- InChI Key
- RNIDWJDZNNVFDY-UHFFFAOYSA-N
- Formula
- C6H6OS
- SMILES
- CC(=O)c1ccsc1
- Molecular Weight1
- 126.18
- CAS
- 1468-83-3
- Other Names
-
- 3-acetylthiophene
- Ketone, methyl 3-thienyl
- methyl 3-thienyl ketone
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- 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° | 18.90 | kJ/mol | Thermop... |
| IE | 9.32 ± 0.05 | eV | NIST |
| log10WS | -1.89 | Crippen Calculated Property | |
| logPoct/wat | 1.951 | Crippen Calculated Property | |
| McVol | 93.860 | ml/mol | McGowan Calculated Property |
| Inp | [1044.00; 1088.00] |
|
|
| Inp | 1053.00 | NIST | |
| Inp | 1050.00 | NIST | |
| Inp | 1052.00 | NIST | |
| Inp | 1044.00 | NIST | |
| Inp | 1045.00 | NIST | |
| Inp | 1048.00 | NIST | |
| Inp | 1052.00 | NIST | |
| Inp | 1049.00 | NIST | |
| Inp | 1055.00 | NIST | |
| Inp | 1061.00 | NIST | |
| Inp | Outlier 1088.00 | NIST | |
| Inp | 1053.00 | NIST | |
| I | [1728.00; 1772.00] |
|
|
| I | 1728.00 | NIST | |
| I | 1731.00 | NIST | |
| I | 1771.00 | NIST | |
| I | 1772.00 | NIST | |
| I | 1731.00 | NIST | |
| Tfus | 334.50 ± 0.50 | K | NIST |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | 18.90 | kJ/mol | 333.60 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [351.50; 482.20] | K | [0.70; 99.70] |
|
| Tboilr | 351.50 ± 0.50 | K | 0.70 | NIST |
| Tboilr | 482.20 | K | 99.70 | NIST |
Similar Compounds
Find more compounds similar to Ethanone, 1-(3-thienyl)-.
Sources
- Crippen Method
- Crippen Method
- Thermophysical properties of sulfur heterocycles: Thiane and thiophene derivatives
- McGowan Method
- NIST Webbook
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.