- InChI
- InChI=1S/C8H14O2S/c1-7(3-5-9)11-8(2)4-6-10/h5-8H,3-4H2,1-2H3
- InChI Key
- HPRLAICEPOYLIX-UHFFFAOYSA-N
- Formula
- C8H14O2S
- SMILES
- CC(CC=O)SC(C)CC=O
- Molecular Weight1
- 174.27
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 18.14 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.84 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.86 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.675 | Crippen Calculated Property | |
| McVol | 143.070 | ml/mol | McGowan Calculated Property |
| Inp | [1288.00; 1288.00] |
|
|
| Inp | 1288.00 | NIST | |
| Inp | 1288.00 | NIST | |
| Tboil | 503.87 | K | Relay (1.0) Calculated Property |
| Tfus | 267.17 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [204.89; 441.28] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 3.46520e+01 | |||
| Coefficient B | 7.19030e-01 | |||
| Coefficient C | -3.63600e-04 | |||
| Coefficient D | 5.12000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 204.89 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 245.79 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 282.65 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 315.64 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 344.91 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 370.64 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 392.98 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 412.09 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 428.14 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 441.28 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-(1-Methyl-3-oxo-propylsulfanyl)-butyraldehyde.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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