- InChI
- InChI=1S/C5H6OS/c1-4-2-5(6)3-7-4/h2H,3H2,1H3
- InChI Key
- ZFBVNLODJBMXPQ-UHFFFAOYSA-N
- Formula
- C5H6OS
- SMILES
- CC1=CC(=O)CS1
- Molecular Weight1
- 114.17
- Other Names
-
- 5-methyl-3(2H)-thiophenone
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- 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.
- 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 |
|---|---|---|---|
| ΔfG° | -26.92 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -111.84 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 5.57 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 38.30 | kJ/mol | Joback Calculated Property |
| log10WS | -1.32 | Crippen Calculated Property | |
| logPoct/wat | 1.206 | Crippen Calculated Property | |
| McVol | 84.070 | ml/mol | McGowan Calculated Property |
| Pc | 4856.20 | kPa | Joback Calculated Property |
| Inp | [996.00; 1042.00] |
|
|
| Inp | 996.00 | NIST | |
| Inp | 1042.00 | NIST | |
| Tboil | 453.54 | K | Joback Calculated Property |
| Tc | 695.30 | K | Joback Calculated Property |
| Tfus | 326.20 | K | Joback Calculated Property |
| Vc | 0.296 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [152.25; 203.99] | J/mol×K | [453.54; 695.30] |
|
| Cp,gas | 152.25 | J/mol×K | 453.54 | Joback Calculated Property |
| Cp,gas | 162.01 | J/mol×K | 493.83 | Joback Calculated Property |
| Cp,gas | 171.33 | J/mol×K | 534.13 | Joback Calculated Property |
| Cp,gas | 180.18 | J/mol×K | 574.42 | Joback Calculated Property |
| Cp,gas | 188.58 | J/mol×K | 614.71 | Joback Calculated Property |
| Cp,gas | 196.52 | J/mol×K | 655.01 | Joback Calculated Property |
| Cp,gas | 203.99 | J/mol×K | 695.30 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-Methyl-3(2H)-dihydrothiophenone.
Sources
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