- InChI
- InChI=1S/C6H14OS/c1-3-6(7)4-5(2)8/h5-8H,3-4H2,1-2H3
- InChI Key
- CLTCBQPTBSNRIK-UHFFFAOYSA-N
- Formula
- C6H14OS
- SMILES
- CCC(O)CC(C)S
- Molecular Weight1
- 134.24
- 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).
- Inp : Non-polar retention indices.
- I : 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 | 0.5778 | Relay (1.0) Calculated Property | |
| ΔfG° | -112.67 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -316.05 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.38 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.45 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.94 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.73 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.466 | Crippen Calculated Property | |
| McVol | 117.620 | ml/mol | McGowan Calculated Property |
| Pc | 3801.00 | kPa | Joback Calculated Property |
| Inp | [1012.00; 1049.00] |
|
|
| Inp | 1023.00 | NIST | |
| Inp | 1049.00 | NIST | |
| Inp | 1012.00 | NIST | |
| Inp | 1023.00 | NIST | |
| Inp | 1012.00 | NIST | |
| Inp | 1023.00 | NIST | |
| Inp | 1049.00 | NIST | |
| Inp | 1023.00 | NIST | |
| I | [1658.00; 1682.00] |
|
|
| I | 1658.00 | NIST | |
| I | 1682.00 | NIST | |
| I | 1658.00 | NIST | |
| Tboil | 469.25 | K | Relay (1.0) Calculated Property |
| Tc | 643.05 | K | Relay (1.0) Calculated Property |
| Tfus | 229.81 | K | Relay (1.0) Calculated Property |
| Vc | 0.418 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [165.42; 373.99] | 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 | 1.42520e+01 | |||
| Coefficient B | 6.46940e-01 | |||
| Coefficient C | -3.61800e-04 | |||
| Coefficient D | 7.46000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 165.42 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 201.15 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 233.18 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 261.77 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 287.14 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 309.53 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 329.17 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 346.30 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 361.17 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 373.99 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 5-Mercaptohexan-3-ol.
Sources
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