- InChI
- InChI=1S/C8H18S/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
- InChI Key
- UCJMHYXRQZYNNL-UHFFFAOYSA-N
- Formula
- C8H18S
- SMILES
- CCCCC(CC)CS
- Molecular Weight1
- 146.29
- CAS
- 7341-17-5
- Other Names
-
- 2-Ethyl-1-hexanethiol
- 2-ethylhexane-1-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).
- 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 | 0.4479 | Relay (1.0) Calculated Property | |
| ΔfG° | 43.43 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -158.26 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.99 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.26 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.84 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.16 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.133 | Crippen Calculated Property | |
| McVol | 139.930 | ml/mol | McGowan Calculated Property |
| Pc | 2729.71 | kPa | Joback Calculated Property |
| Tboil | 450.65 | K | Relay (1.0) Calculated Property |
| Tc | 647.98 | K | Relay (1.0) Calculated Property |
| Tfus | 175.74 | K | Relay (1.0) Calculated Property |
| Vc | 0.491 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [195.66; 457.96] | 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 | 8.82500e+00 | |||
| Coefficient B | 7.97040e-01 | |||
| Coefficient C | -4.37000e-04 | |||
| Coefficient D | 8.91000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 195.66 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 240.05 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 279.97 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 315.71 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 347.54 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 375.74 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 400.61 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 422.41 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 441.44 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 457.97 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Hexanethiol, 2-ethyl-.
Sources
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