- InChI
- InChI=1S/C6H9ClOS/c1-5(3-7)4-9-6(2)8/h3H,4H2,1-2H3/b5-3-
- InChI Key
- BMVLILHIBODFDS-HYXAFXHYSA-N
- Formula
- C6H9ClOS
- SMILES
- CC(=O)SCC(C)=CCl
- Molecular Weight1
- 164.65
- 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.
- 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 | 0.3270 | Relay (1.0) Calculated Property | |
| ΔfG° | -36.42 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -210.86 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.47 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.17 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.22 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.409 | Crippen Calculated Property | |
| McVol | 121.260 | ml/mol | McGowan Calculated Property |
| Pc | 3484.76 | kPa | Joback Calculated Property |
| Inp | 1130.80 | NIST | |
| I | 1567.40 | NIST | |
| Tboil | 473.33 | K | Relay (1.0) Calculated Property |
| Tc | 662.95 | K | Relay (1.0) Calculated Property |
| Tfus | 254.56 | K | Relay (1.0) Calculated Property |
| Vc | 0.406 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [229.77; 280.87] | J/mol×K | [500.80; 721.59] | 
|
| Cp,gas | 229.77 | J/mol×K | 500.80 | Joback Calculated Property |
| Cp,gas | 239.68 | J/mol×K | 537.60 | Joback Calculated Property |
| Cp,gas | 249.01 | J/mol×K | 574.40 | Joback Calculated Property |
| Cp,gas | 257.76 | J/mol×K | 611.19 | Joback Calculated Property |
| Cp,gas | 265.98 | J/mol×K | 647.99 | Joback Calculated Property |
| Cp,gas | 273.67 | J/mol×K | 684.79 | Joback Calculated Property |
| Cp,gas | 280.87 | J/mol×K | 721.59 | Joback Calculated Property |
Similar Compounds
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Sources
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