- InChI
- InChI=1S/C8H14O2S/c1-4-8(6(2)5-9)11-7(3)10/h5-6,8H,4H2,1-3H3
- InChI Key
- SHIMCASOQRNQSL-UHFFFAOYSA-N
- Formula
- C8H14O2S
- SMILES
- CCC(SC(C)=O)C(C)C=O
- Molecular Weight1
- 174.26
- 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° | -183.72 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -375.30 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 17.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 52.91 | kJ/mol | Joback Calculated Property |
| log10WS | -1.98 | Crippen Calculated Property | |
| logPoct/wat | 1.880 | Crippen Calculated Property | |
| McVol | 143.070 | ml/mol | McGowan Calculated Property |
| Pc | 3032.27 | kPa | Joback Calculated Property |
| Inp | [1209.00; 1213.00] |
|
|
| Inp | 1209.00 | NIST | |
| Inp | 1213.00 | NIST | |
| I | [1812.00; 1825.00] |
|
|
| I | 1812.00 | NIST | |
| I | 1825.00 | NIST | |
| I | 1812.00 | NIST | |
| Tboil | 552.87 | K | Joback Calculated Property |
| Tc | 761.12 | K | Joback Calculated Property |
| Tfus | 276.25 | K | Joback Calculated Property |
| Vc | 0.548 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [326.69; 391.65] | J/mol×K | [552.87; 761.12] |
|
| Cp,gas | 326.69 | J/mol×K | 552.87 | Joback Calculated Property |
| Cp,gas | 339.13 | J/mol×K | 587.58 | Joback Calculated Property |
| Cp,gas | 350.91 | J/mol×K | 622.29 | Joback Calculated Property |
| Cp,gas | 362.04 | J/mol×K | 657.00 | Joback Calculated Property |
| Cp,gas | 372.53 | J/mol×K | 691.71 | Joback Calculated Property |
| Cp,gas | 382.40 | J/mol×K | 726.42 | Joback Calculated Property |
| Cp,gas | 391.65 | J/mol×K | 761.12 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-(Acetylthio)-2-methylpentanal.
Sources
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