- InChI
- InChI=1S/C4H8OS/c1-4(5)2-3-6/h6H,2-3H2,1H3
- InChI Key
- LBFXPJUFQGXMJY-UHFFFAOYSA-N
- Formula
- C4H8OS
- SMILES
- CC(=O)CCS
- Molecular Weight1
- 104.17
- 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.
- I : 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° | -116.73 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -199.99 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 11.76 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 37.98 | kJ/mol | Joback Calculated Property |
| log10WS | -0.85 | Crippen Calculated Property | |
| logPoct/wat | 0.895 | Crippen Calculated Property | |
| McVol | 85.140 | ml/mol | McGowan Calculated Property |
| Pc | 4596.38 | kPa | Joback Calculated Property |
| Inp | [844.00; 844.00] |
|
|
| Inp | 844.00 | NIST | |
| Inp | 844.00 | NIST | |
| Inp | 844.00 | NIST | |
| Inp | 844.00 | NIST | |
| I | [1445.00; 1445.00] |
|
|
| I | 1445.00 | NIST | |
| I | 1445.00 | NIST | |
| Tboil | 407.65 | K | Joback Calculated Property |
| Tc | 612.92 | K | Joback Calculated Property |
| Tfus | 221.23 | K | Joback Calculated Property |
| Vc | 0.320 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [147.09; 189.72] | J/mol×K | [407.65; 612.92] |
|
| Cp,gas | 147.09 | J/mol×K | 407.65 | Joback Calculated Property |
| Cp,gas | 155.07 | J/mol×K | 441.86 | Joback Calculated Property |
| Cp,gas | 162.69 | J/mol×K | 476.07 | Joback Calculated Property |
| Cp,gas | 169.95 | J/mol×K | 510.28 | Joback Calculated Property |
| Cp,gas | 176.88 | J/mol×K | 544.50 | Joback Calculated Property |
| Cp,gas | 183.46 | J/mol×K | 578.71 | Joback Calculated Property |
| Cp,gas | 189.72 | J/mol×K | 612.92 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1-Mercaptobutan-3-one.
Sources
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