- InChI
- InChI=1S/C6H12S/c1-6(7)4-2-3-5-6/h7H,2-5H2,1H3
- InChI Key
- XJWBHFDHEOPYNK-UHFFFAOYSA-N
- Formula
- C6H12S
- SMILES
- CC1(S)CCCC1
- Molecular Weight1
- 116.23
- Other Names
-
- 1-Methylcyclopentanethiol
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- 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 | 0.2850 | Relay (1.0) Calculated Property | |
| ΔfG° | 60.09 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -85.66 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 2.97 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 40.19 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.78 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.249 | Crippen Calculated Property | |
| McVol | 100.890 | ml/mol | McGowan Calculated Property |
| Pc | 4414.96 | kPa | Joback Calculated Property |
| Tboil | 410.75 ± 0.20 | K | NIST |
| Tc | 615.58 | K | Relay (1.0) Calculated Property |
| Tfus | 226.12 | K | Relay (1.0) Calculated Property |
| Vc | 0.346 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [116.39; 344.87] | 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 | -9.81500e+01 | |||
| Coefficient B | 1.02472e+00 | |||
| Coefficient C | -9.85000e-04 | |||
| Coefficient D | 4.03300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 116.39 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 158.95 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 194.24 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 223.53 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 248.11 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 269.24 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 288.21 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 306.29 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 324.75 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 344.87 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Cyclopentanethiol, 1-methyl-.
Sources
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