- InChI
- InChI=1S/C6H14S/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3
- InChI Key
- AJWVDGABWLKIGT-UHFFFAOYSA-N
- Formula
- C6H14S
- SMILES
- CCC(C)(S)CC
- Molecular Weight1
- 118.24
- Other Names
-
- 3-Methyl-3-pentanethiol
- 3-methylpentane-3-thiol
- 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 | 0.3336 | Relay (1.0) Calculated Property | |
| ΔfG° | 31.87 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -159.11 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 7.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 39.62 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.78 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.55 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.495 | Crippen Calculated Property | |
| McVol | 111.750 | ml/mol | McGowan Calculated Property |
| Pc | 3415.86 | kPa | Joback Calculated Property |
| Inp | [821.00; 821.00] |
|
|
| Inp | 821.00 | NIST | |
| Inp | 821.00 | NIST | |
| Tboil | 387.62 | K | Relay (1.0) Calculated Property |
| Tc | 590.34 | K | Relay (1.0) Calculated Property |
| Tfus | 187.69 | K | Relay (1.0) Calculated Property |
| Vc | 0.388 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [152.09; 355.71] | 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 | -1.21480e+01 | |||
| Coefficient B | 7.26960e-01 | |||
| Coefficient C | -4.96800e-04 | |||
| Coefficient D | 1.37700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 152.09 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 188.95 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 221.24 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 249.39 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 273.83 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 295.01 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 313.34 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 329.29 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 343.26 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 355.71 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Pentanethiol, 3-methyl-.
Sources
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