- InChI
- InChI=1S/C7H14S/c1-6-3-4-8-5-7(6)2/h6-7H,3-5H2,1-2H3/t6-,7+/m0/s1
- InChI Key
- JLSMLKZFQHSQRA-NKWVEPMBSA-N
- Formula
- C7H14S
- SMILES
- CC1CCSCC1C
- Molecular Weight1
- 130.25
- Other Names
-
- cis-3,4-dimethyl-thiacyclohexane
- ω : Acentric Factor.
- 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.
- 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.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.2436 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -101.21 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 10.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.24 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.396 | Crippen Calculated Property | |
| McVol | 114.980 | ml/mol | McGowan Calculated Property |
| Pc | 3364.54 | kPa | Joback Calculated Property |
| Inp | [1039.00; 1039.00] |
|
|
| Inp | 1039.00 | NIST | |
| Inp | 1039.00 | NIST | |
| Inp | 1039.00 | NIST | |
| Tboil | 447.59 | K | Relay (1.0) Calculated Property |
| Tc | 671.92 | K | Relay (1.0) Calculated Property |
| Tfus | 229.03 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, 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 | [142.67; 398.53] | 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 | -4.13200e+01 | |||
| Coefficient B | 7.78850e-01 | |||
| Coefficient C | -4.01300e-04 | |||
| Coefficient D | 6.23000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 142.67 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 186.75 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 226.47 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 262.00 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 293.56 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 321.33 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 345.52 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 366.31 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 383.92 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 398.53 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Cis-3,4-dimethylthiane.
Sources
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