- InChI
- InChI=1S/C8H18S/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3
- InChI Key
- BZXFEMZFRLXGCY-UHFFFAOYSA-N
- Formula
- C8H18S
- SMILES
- CCCCCCC(C)S
- Molecular Weight1
- 146.29
- CAS
- 3001-66-9
- Other Names
-
- 2-Octylthiol
- Sec-octyl Mercaptan
- octane-2-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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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.
- Ip : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- VCOSTALD : COSTALD Characteristic Volume (m3/kmol).
- ωSRK : SRK acentric factor.
- Zra : Rackett Parameter.
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4649 | Relay (1.0) Calculated Property | |
| ΔfG° | 43.43 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -193.19 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.99 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.60 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.02 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.10 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.275 | Crippen Calculated Property | |
| McVol | 139.930 | ml/mol | McGowan Calculated Property |
| Pc | 2729.71 | kPa | Joback Calculated Property |
| Inp | [1082.00; 1082.00] |
|
|
| Inp | 1082.00 | NIST | |
| Inp | 1082.00 | NIST | |
| Inp | 1082.00 | NIST | |
| Ip | 1298.00 | NIST | |
| Tboil | 447.86 | K | Relay (1.0) Calculated Property |
| Tc | 640.10 | K | Relay (1.0) Calculated Property |
| Tfus | 194.20 ± 0.30 | K | NIST |
| Vc | 0.527 | m3/kmol | Relay (1.0) Calculated Property |
| VCOSTALD | 0.56 | m3/kmol | Hankinson and Thomson (1979), COSTALD parameters Compiled value |
| ωSRK | 0.45 | Hankinson and Thomson (1979), COSTALD parameters Compiled value | |
| Zra | 0.26 | Hankinson and Thomson (1979), COSTALD parameters Compiled value |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 49.00 | kJ/mol | 418.00 | NIST |
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 2-Octanethiol.
Sources
- Hankinson and Thomson (1979), COSTALD parameters ChEDL chemicals 1.5.2, from Hankinson, R. W.; Thomson, G. H. A New Correlation for Saturated Densities of Liquids and Their Mixtures. AIChE J. 1979, 25, 653-663.
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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