- InChI
- InChI=1S/C6H14S/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3
- InChI Key
- DOCWCRVSOQKFMI-UHFFFAOYSA-N
- Formula
- C6H14S
- SMILES
- CC(C)CCCS
- Molecular Weight1
- 118.24
- 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).
- 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 | 0.4038 | Relay (1.0) Calculated Property | |
| ΔfG° | 26.59 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -138.91 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 11.81 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 42.84 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.11 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.24 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.352 | Crippen Calculated Property | |
| McVol | 111.750 | ml/mol | McGowan Calculated Property |
| Pc | 3372.36 | kPa | Joback Calculated Property |
| Tboil | 418.05 ± 0.20 | K | NIST |
| Tc | 605.95 | K | Relay (1.0) Calculated Property |
| Tfus | 170.23 | K | Relay (1.0) Calculated Property |
| Vc | 0.399 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [153.23; 354.78] | 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 | 1.06430e+01 | |||
| Coefficient B | 6.07040e-01 | |||
| Coefficient C | -3.28200e-04 | |||
| Coefficient D | 6.53000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 153.23 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 187.21 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 217.82 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 245.25 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 269.71 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 291.42 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 310.57 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 327.38 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 342.05 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 354.78 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Pentanethiol, 4-methyl-.
Sources
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