- InChI
- InChI=1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
- InChI Key
- KZCOBXFFBQJQHH-UHFFFAOYSA-N
- Formula
- C8H18S
- SMILES
- CCCCCCCCS
- Molecular Weight1
- 146.30
- CAS
- 111-88-6
- Other Names
-
- 1-Mercaptooctane
- 1-Octyl mercaptan
- 1-Octylthiol
- NSC 41903
- Octane-1-thiol
- Octanethiol-(1)
- Octyl mercaptan
- Octylmercaptan
- Octylthiol
- n-Octanethiol
- n-Octyl mercaptan
- n-Octylthiol
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase 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).
- ΔfusH : Enthalpy of fusion at a given temperature (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).
- Pvap : Vapor 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 | 0.4466 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| ΔfG° | 45.87 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -174.52 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.52 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.38 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.14 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.55 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.277 | Crippen Calculated Property | |
| McVol | 139.930 | ml/mol | McGowan Calculated Property |
| Pc | 2500.00 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Inp | [1132.00; 1140.00] |
|
|
| Inp | 1140.00 | NIST | |
| Inp | 1132.00 | NIST | |
| Inp | 1132.00 | NIST | |
| Inp | 1132.00 | NIST | |
| Inp | 1132.00 | NIST | |
| Inp | 1140.00 | NIST | |
| Ip | [1369.00; 1369.00] |
|
|
| Ip | 1369.00 | NIST | |
| Ip | 1369.00 | NIST | |
| Tboil | 472.30 | K | NIST |
| Tc | [667.00; 667.30] | K |
|
| Tc | 667.00 | K | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 8 Compiled value |
| Tc | 667.30 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tfus | [224.00; 224.15] | K |
|
| Tfus | 224.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 224.00 ± 0.40 | K | NIST |
| Tfus | 224.00 ± 0.30 | K | NIST |
| Vc | [0.504; 0.505] | m3/kmol |
|
| Vc | 0.504 | m3/kmol | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 8 Compiled value |
| Vc | 0.505 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| VCOSTALD | 0.56 | m3/kmol | Hankinson and Thomson (1979), COSTALD parameters Compiled value |
| ωSRK | 0.48 | Hankinson and Thomson (1979), COSTALD parameters Compiled value | |
| Zra | 0.25 | Hankinson and Thomson (1979), COSTALD parameters Compiled value |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,liquid | 300.24 | J/mol×K | 300.00 | NIST |
| ΔfusH | [24.27; 24.27] | kJ/mol | [224.00; 224.00] |
|
| ΔfusH | 24.27 | kJ/mol | 224.00 | NIST |
| ΔfusH | 24.27 | kJ/mol | 224.00 | NIST |
| ΔvapH | 49.60 | kJ/mol | 422.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [195.98; 457.43] | 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 | 1.05070e+01 | |||
| Coefficient B | 7.91120e-01 | |||
| Coefficient C | -4.33800e-04 | |||
| Coefficient D | 8.96000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 195.98 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 240.06 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 279.73 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 315.26 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 346.93 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 375.04 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 399.86 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 421.67 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 440.77 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 457.43 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [358.15; 500.81] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.53741e+01 | |||
| Coefficient B | -4.31073e+03 | |||
| Coefficient C | -7.24190e+01 | |||
| Temperature range, min. | 358.15 | |||
| Temperature range, max. | 500.81 | |||
| Pvap | 1.33 | kPa | 358.15 | Calculated Property |
| Pvap | 2.95 | kPa | 374.00 | Calculated Property |
| Pvap | 6.01 | kPa | 389.85 | Calculated Property |
| Pvap | 11.47 | kPa | 405.70 | Calculated Property |
| Pvap | 20.64 | kPa | 421.55 | Calculated Property |
| Pvap | 35.29 | kPa | 437.41 | Calculated Property |
| Pvap | 57.69 | kPa | 453.26 | Calculated Property |
| Pvap | 90.68 | kPa | 469.11 | Calculated Property |
| Pvap | 137.68 | kPa | 484.96 | Calculated Property |
| Pvap | 202.66 | kPa | 500.81 | Calculated Property |
| Pvap | [1.96e-05; 2496.02] | kPa | [223.95; 664.00] |
KDB Vapor Pressure Data
|
| Equation | ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.14398e+02 | |||
| Coefficient B | -1.06223e+04 | |||
| Coefficient C | -1.44474e+01 | |||
| Coefficient D | 7.49591e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 223.95 | |||
| Temperature range, max. | 664.00 | |||
| Pvap | 1.96e-05 | kPa | 223.95 | Calculated Property |
| Pvap | 6.67e-03 | kPa | 272.84 | Calculated Property |
| Pvap | 0.28 | kPa | 321.74 | Calculated Property |
| Pvap | 3.70 | kPa | 370.63 | Calculated Property |
| Pvap | 23.29 | kPa | 419.53 | Calculated Property |
| Pvap | 92.19 | kPa | 468.42 | Calculated Property |
| Pvap | 268.81 | kPa | 517.32 | Calculated Property |
| Pvap | 638.74 | kPa | 566.21 | Calculated Property |
| Pvap | 1322.23 | kPa | 615.11 | Calculated Property |
| Pvap | 2496.02 | kPa | 664.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Octanethiol.
Sources
- KDB Vapor Pressure Data
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- 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.
- IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 8 ChEDL chemicals 1.5.2, from Tsonopoulos, C.; Ambrose, D. Vapor-Liquid Critical Properties of Elements and Compounds. 8. Organic Sulfur, Silicon, and Tin Compounds (C + H + S, Si, and Sn). J. Chem. Eng. Data 2001, 46, 480-485.
- PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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