- InChI
- InChI=1S/C5H10OS/c1-5(6)3-4-7-2/h3-4H2,1-2H3
- InChI Key
- DRGHCRKOWMAZAO-UHFFFAOYSA-N
- Formula
- C5H10OS
- SMILES
- CSCCC(C)=O
- Molecular Weight1
- 118.20
- Other Names
-
- 4-(methylthio)butan-2-one
- 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).
- 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 |
|---|---|---|---|
| ω | 0.3693 | Relay (1.0) Calculated Property | |
| ΔfG° | -104.58 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -225.53 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.44 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.82 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.81 | eV | Relay (1.0) Calculated Property |
| log10WS | 0.29 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.329 | Crippen Calculated Property | |
| McVol | 99.230 | ml/mol | McGowan Calculated Property |
| Pc | 3819.82 | kPa | Joback Calculated Property |
| Inp | [962.00; 962.00] |
|
|
| Inp | 962.00 | NIST | |
| Inp | 962.00 | NIST | |
| Tboil | 458.54 | K | Relay (1.0) Calculated Property |
| Tc | 655.33 | K | Relay (1.0) Calculated Property |
| Tfus | 232.28 | K | Relay (1.0) Calculated Property |
| Vc | 0.348 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [132.98; 292.89] | 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 | 2.53020e+01 | |||
| Coefficient B | 4.45230e-01 | |||
| Coefficient C | -1.89300e-04 | |||
| Coefficient D | 1.16600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 132.98 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 159.64 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 183.99 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 206.07 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 225.91 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 243.56 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 259.04 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 272.40 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 283.67 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 292.89 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Butanone, 4-(methylthio)-.
Sources
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