- 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
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -210.86 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.61 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.17 | eV | 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 | 669.43 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Volume, 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [229.82; 280.93] | J/mol×K | [501.00; 721.87] | 
|
| Cp,gas | 229.82 | J/mol×K | 501.00 | Joback Calculated Property |
| Cp,gas | 239.74 | J/mol×K | 537.81 | Joback Calculated Property |
| Cp,gas | 249.06 | J/mol×K | 574.62 | Joback Calculated Property |
| Cp,gas | 257.82 | J/mol×K | 611.44 | Joback Calculated Property |
| Cp,gas | 266.03 | J/mol×K | 648.25 | Joback Calculated Property |
| Cp,gas | 273.73 | J/mol×K | 685.06 | Joback Calculated Property |
| Cp,gas | 280.93 | J/mol×K | 721.87 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Z-Thioacetic acid S-(3-chloro-2-methyl-allyl) ester.
Sources
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