- 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
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.3717 | Relay (1.0) Calculated Property | |
| ΔfG° | -26.55 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -93.07 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.90 | kJ/mol | Thermophysical properties of sulfur heterocycles: Thiane and thiophene derivatives |
| ΔvapH° | 60.49 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.32 ± 0.05 | eV | NIST |
| log10WS | -1.81 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.951 | Crippen Calculated Property | |
| McVol | 93.860 | ml/mol | McGowan Calculated Property |
| Pc | 4529.95 | kPa | Relay (1.0-beta) 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 | |
| Tboil | 475.49 | K | Relay (1.0) Calculated Property |
| Tc | 715.08 | K | Relay (1.0) Calculated Property |
| Tfus | 334.50 ± 0.50 | K | NIST |
| Vc | 0.330 | m3/kmol | Relay (1.0) Calculated Property |
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
- 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
- Thermophysical properties of sulfur heterocycles: Thiane and thiophene derivatives
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
Take the time to validate and double check the source of the data.
Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.