- InChI
- InChI=1S/C9H17ClS/c1-3-4-5-6-11-8-9(2)7-10/h7H,3-6,8H2,1-2H3/b9-7+
- InChI Key
- IKTZYZGLMACANG-VQHVLOKHSA-N
- Formula
- C9H17ClS
- SMILES
- CCCCCSCC(C)=CCl
- Molecular Weight1
- 192.75
- Other Names
-
- E-1-(3-Chloro-2-methyl-allylthio) -pentane
- 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).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -134.81 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.29 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.93 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.052 | Crippen Calculated Property | |
| McVol | 161.960 | ml/mol | McGowan Calculated Property |
| Pc | 2391.19 | kPa | Joback Calculated Property |
| Inp | [1331.20; 1331.20] |
|
|
| Inp | 1331.20 | NIST | |
| Inp | 1331.20 | NIST | |
| I | 1679.40 | NIST | |
| Tboil | 510.62 | K | Relay (1.0) Calculated Property |
| Tc | 695.78 | K | Relay (1.0) Calculated Property |
| Tfus | 227.39 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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 | [216.46; 487.65] | 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 | 1.33250e+01 | |||
| Coefficient B | 8.79930e-01 | |||
| Coefficient C | -5.32100e-04 | |||
| Coefficient D | 1.26500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 216.46 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 263.63 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 305.60 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 342.79 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 375.58 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 404.38 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 429.58 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 451.60 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 470.82 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 487.65 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to E-1-(3-Chloro-2-methyl-allylsulfanyl) -pentane.
Sources
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