- InChI
- InChI=1S/C7H14OS/c1-5(2)7(9)4-6(3)8/h5,7,9H,4H2,1-3H3
- InChI Key
- UQBDDFZDCXIBHM-UHFFFAOYSA-N
- Formula
- C7H14OS
- SMILES
- CC(=O)CC(S)C(C)C
- Molecular Weight1
- 146.25
- 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° | -96.35 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -272.47 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 12.48 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 43.88 | kJ/mol | Joback Calculated Property |
| log10WS | -1.98 | Crippen Calculated Property | |
| logPoct/wat | 1.920 | Crippen Calculated Property | |
| McVol | 127.410 | ml/mol | McGowan Calculated Property |
| Pc | 3276.53 | kPa | Joback Calculated Property |
| Inp | 1069.00 | NIST | |
| Tboil | 475.41 | K | Joback Calculated Property |
| Tc | 682.94 | K | Joback Calculated Property |
| Tfus | 225.04 | K | Joback Calculated Property |
| Vc | 0.475 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [262.97; 330.12] | J/mol×K | [475.41; 682.94] | 
|
| Cp,gas | 262.97 | J/mol×K | 475.41 | Joback Calculated Property |
| Cp,gas | 275.68 | J/mol×K | 510.00 | Joback Calculated Property |
| Cp,gas | 287.76 | J/mol×K | 544.59 | Joback Calculated Property |
| Cp,gas | 299.23 | J/mol×K | 579.18 | Joback Calculated Property |
| Cp,gas | 310.10 | J/mol×K | 613.77 | Joback Calculated Property |
| Cp,gas | 320.39 | J/mol×K | 648.35 | Joback Calculated Property |
| Cp,gas | 330.12 | J/mol×K | 682.94 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-Methyl-4-mercapto-2-hexanone.
Sources
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