- InChI
- InChI=1S/C5H10OS/c1-4(3-6)5(2)7/h3-5,7H,1-2H3
- InChI Key
- GLNQOYSTMOFRHJ-UHFFFAOYSA-N
- Formula
- C5H10OS
- SMILES
- CC(S)C(C)C=O
- Molecular Weight1
- 118.20
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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 |
|---|---|---|---|
| ω | 0.3806 | Relay (1.0) Calculated Property | |
| ΔfG° | -83.79 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -220.00 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 7.99 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 48.14 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.10 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.140 | Crippen Calculated Property | |
| McVol | 99.230 | ml/mol | McGowan Calculated Property |
| Pc | 4194.74 | kPa | Joback Calculated Property |
| Inp | 1051.00 | NIST | |
| I | [1780.00; 1780.00] |
|
|
| I | 1780.00 | NIST | |
| I | 1780.00 | NIST | |
| Tboil | 419.08 | K | Relay (1.0) Calculated Property |
| Tc | 642.25 | K | Relay (1.0) Calculated Property |
| Tfus | 221.90 | K | Relay (1.0) Calculated Property |
| Vc | 0.342 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [136.62; 294.51] | 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 | 2.12700e+01 | |||
| Coefficient B | 4.92440e-01 | |||
| Coefficient C | -2.70000e-04 | |||
| Coefficient D | 5.08000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 136.62 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 163.94 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 188.44 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 210.29 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 229.64 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 246.64 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 261.47 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 274.29 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 285.25 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 294.51 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Sulfanyl-2-methylbutan-1-thiol.
Sources
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