- InChI
- InChI=1S/C5H12S2/c1-7-5-3-2-4-6/h6H,2-5H2,1H3
- InChI Key
- VLSYQLPMYBNHCJ-UHFFFAOYSA-N
- Formula
- C5H12S2
- SMILES
- CSCCCCS
- Molecular Weight1
- 136.29
- Other Names
-
- 5-Thia-1-hexanethiol
- 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.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -93.02 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.88 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.95 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.059 | Crippen Calculated Property | |
| McVol | 114.010 | ml/mol | McGowan Calculated Property |
| Pc | 3824.55 | kPa | Joback Calculated Property |
| Inp | 1151.00 | NIST | |
| Tboil | 475.13 | K | Relay (1.0) Calculated Property |
| Tc | 708.11 | K | Relay (1.0) Calculated Property |
| Tfus | 218.96 | 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 | [152.84; 329.24] | 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 | 3.28340e+01 | |||
| Coefficient B | 5.00510e-01 | |||
| Coefficient C | -2.30400e-04 | |||
| Coefficient D | 2.63000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 152.84 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 182.23 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 208.98 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 233.18 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 254.89 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 274.22 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 291.23 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 306.02 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 318.66 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 329.24 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-BUTANETHIOL, 4-(METHYLTHIO)-.
Sources
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