- InChI
- InChI=1S/C7H14S/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3/t6-,7+/m1/s1
- InChI Key
- PWHHTYJQSMSOEC-NKWVEPMBSA-N
- Formula
- C7H14S
- SMILES
- C[C@@H]1CCC[C@H](S)C1
- Molecular Weight1
- 130.26
- 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.
- 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 | 0.2518 | Relay (1.0) Calculated Property | |
| ΔfG° | 54.19 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -123.65 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 10.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 42.30 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.13 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.55 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.495 | Crippen Calculated Property | |
| McVol | 114.980 | ml/mol | McGowan Calculated Property |
| Pc | 3655.35 | kPa | Joback Calculated Property |
| Inp | [995.00; 995.00] |
|
|
| Inp | 995.00 | NIST | |
| Inp | 995.00 | NIST | |
| Tboil | 452.45 | K | Relay (1.0) Calculated Property |
| Tc | 651.77 | K | Relay (1.0) Calculated Property |
| Tfus | 208.25 | K | Relay (1.0) Calculated Property |
| Vc | 0.413 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [138.91; 397.57] | 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 | -4.82500e+01 | |||
| Coefficient B | 7.91720e-01 | |||
| Coefficient C | -4.05000e-04 | |||
| Coefficient D | 5.91000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 138.91 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 183.77 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 224.17 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 260.28 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 292.31 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 320.42 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 344.82 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 365.69 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 383.21 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 397.57 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to trans-3-Methylcyclohexane-1-thiol.
Sources
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