- InChI
- InChI=1S/C9H18OS/c1-3-4-5-6-9(10)7-8-11-2/h3-8H2,1-2H3
- InChI Key
- VBKCFHVICLIRLW-UHFFFAOYSA-N
- Formula
- C9H18OS
- SMILES
- CCCCCC(=O)CCSC
- Molecular Weight1
- 174.30
- 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° | -70.90 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -299.80 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 24.79 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 49.19 | kJ/mol | Joback Calculated Property |
| log10WS | -2.75 | Crippen Calculated Property | |
| logPoct/wat | 2.889 | Crippen Calculated Property | |
| McVol | 155.590 | ml/mol | McGowan Calculated Property |
| Pc | 2495.01 | kPa | Joback Calculated Property |
| Inp | [1340.00; 1340.00] |
|
|
| Inp | 1340.00 | NIST | |
| Inp | 1340.00 | NIST | |
| Tboil | 527.97 | K | Joback Calculated Property |
| Tc | 721.15 | K | Joback Calculated Property |
| Tfus | 275.52 | K | Joback Calculated Property |
| Vc | 0.600 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [352.66; 427.39] | J/mol×K | [527.97; 721.15] |
|
| Cp,gas | 352.66 | J/mol×K | 527.97 | Joback Calculated Property |
| Cp,gas | 366.67 | J/mol×K | 560.17 | Joback Calculated Property |
| Cp,gas | 380.04 | J/mol×K | 592.36 | Joback Calculated Property |
| Cp,gas | 392.79 | J/mol×K | 624.56 | Joback Calculated Property |
| Cp,gas | 404.92 | J/mol×K | 656.75 | Joback Calculated Property |
| Cp,gas | 416.45 | J/mol×K | 688.95 | Joback Calculated Property |
| Cp,gas | 427.39 | J/mol×K | 721.15 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Octanone, 1-methylthio.
Sources
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