- InChI
- InChI=1S/C6H12OS/c1-4(5(2)7)6(3)8/h4,6,8H,1-3H3
- InChI Key
- VPFDUTYZTDYOAS-UHFFFAOYSA-N
- Formula
- C6H12OS
- SMILES
- CC(=O)C(C)C(C)S
- Molecular Weight1
- 132.22
- 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° | -104.77 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -251.83 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 9.89 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 41.66 | kJ/mol | Joback Calculated Property |
| log10WS | -1.56 | Crippen Calculated Property | |
| logPoct/wat | 1.530 | Crippen Calculated Property | |
| McVol | 113.320 | ml/mol | McGowan Calculated Property |
| Pc | 3668.65 | kPa | Joback Calculated Property |
| Inp | [959.00; 1002.00] |
|
|
| Inp | 1002.00 | NIST | |
| Inp | 994.00 | NIST | |
| Inp | 959.00 | NIST | |
| Inp | 967.00 | NIST | |
| Inp | 959.00 | NIST | |
| Inp | 967.00 | NIST | |
| Inp | 959.00 | NIST | |
| Inp | 967.00 | NIST | |
| Inp | 1002.00 | NIST | |
| Inp | 967.00 | NIST | |
| Inp | 967.00 | NIST | |
| I | [1469.00; 1477.00] |
|
|
| I | 1469.00 | NIST | |
| I | 1477.00 | NIST | |
| I | 1469.00 | NIST | |
| Tboil | 452.53 | K | Joback Calculated Property |
| Tc | 662.92 | K | Joback Calculated Property |
| Tfus | 213.77 | K | Joback Calculated Property |
| Vc | 0.419 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [222.16; 282.93] | J/mol×K | [452.53; 662.92] |
|
| Cp,gas | 222.16 | J/mol×K | 452.53 | Joback Calculated Property |
| Cp,gas | 233.66 | J/mol×K | 487.60 | Joback Calculated Property |
| Cp,gas | 244.60 | J/mol×K | 522.66 | Joback Calculated Property |
| Cp,gas | 254.97 | J/mol×K | 557.73 | Joback Calculated Property |
| Cp,gas | 264.81 | J/mol×K | 592.79 | Joback Calculated Property |
| Cp,gas | 274.12 | J/mol×K | 627.86 | Joback Calculated Property |
| Cp,gas | 282.93 | J/mol×K | 662.92 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Mercapto-3-methylpentan-2-one.
Sources
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