- InChI
- InChI=1S/C6H12S/c7-6-4-2-1-3-5-6/h6-7H,1-5H2
- InChI Key
- CMKBCTPCXZNQKX-UHFFFAOYSA-N
- Formula
- C6H12S
- SMILES
- SC1CCCCC1
- Molecular Weight1
- 116.22
- CAS
- 1569-69-3
- Other Names
-
- Cyclohexyl thiol
- Cyklohexanthiol
- Cyklohexylmerkaptan
- cyclohexyl mercaptan
- hexahydrothiophenol
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- ρl : Liquid Density (kg/m3).
- Inp : Non-polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- S°liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (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 | [0.2520; 0.2520] |
|
|
| ω | 0.2520 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| ω | 0.2520 | KDB | |
| ΔcH°liquid | -4537.60 ± 3.60 | kJ/mol | NIST |
| ΔfH°gas | [-95.73; -95.69] | kJ/mol |
|
| ΔfH°gas | -95.73 ± 0.79 | kJ/mol | NIST |
| ΔfH°gas | -95.69 | kJ/mol | NIST |
| ΔfH°liquid | -140.40 ± 0.79 | kJ/mol | NIST |
| ΔfusH° | 7.17 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [44.57; 44.90] | kJ/mol |
|
| ΔvapH° | 44.57 | kJ/mol | NIST |
| ΔvapH° | 44.90 | kJ/mol | NIST |
| ΔvapH° | 44.60 ± 0.20 | kJ/mol | NIST |
| ΔvapH° | 44.70 | kJ/mol | NIST |
| ΔvapH° | 44.60 ± 0.10 | kJ/mol | NIST |
| IE | 9.02 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.249 | Crippen Calculated Property | |
| McVol | 100.890 | ml/mol | McGowan Calculated Property |
| Pc | [3849.34; 3850.00] | kPa |
|
| Pc | 3849.34 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Pc | 3850.00 | kPa | KDB |
| Inp | [983.00; 983.00] |
|
|
| Inp | 983.00 | NIST | |
| Inp | 983.00 | NIST | |
| Inp | 983.00 | NIST | |
| S°liquid | 255.57 | J/mol×K | NIST |
| Tboil | [427.00; 432.20] | K |
|
| Tboil | 431.98 | K | KDB |
| Tboil | 432.20 | K | NIST |
| Tboil | 432.00 | K | NIST |
| Tboil | 431.95 ± 0.20 | K | NIST |
| Tboil | 427.00 ± 4.00 | K | NIST |
| Tboil | 428.00 ± 3.00 | K | NIST |
| Tc | [664.00; 684.00] | K |
|
| Tc | 669.60 | K | DIPPR Project 851 - Thirty Years of Vapor-Liquid Critical Point Measurements and Experimental Technique Development |
| Tc | 684.00 | K | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 8 Compiled value |
| Tc | 664.20 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tc | 664.20 | K | KDB |
| Tc | 664.00 | K | NIST |
| Tfus | 243.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Ttriple | 189.63 ± 0.01 | K | NIST |
| Vc | [0.401; 0.401] | m3/kmol |
|
| Vc | 0.401 | m3/kmol | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 8 Compiled value |
| Vc | 0.401 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
Cheméo can also estimate Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,liquid | 192.63 | J/mol×K | 298.15 | NIST |
| ΔfusH | [10.00; 10.00] | kJ/mol | [189.60; 189.64] |
|
| ΔfusH | 10.00 | kJ/mol | 189.60 | NIST |
| ΔfusH | 10.00 | kJ/mol | 189.60 | NIST |
| ΔfusH | 10.00 | kJ/mol | 189.64 | NIST |
| ΔvapH | [37.06; 41.20] | kJ/mol | [415.50; 432.00] |
|
| ΔvapH | 41.20 | kJ/mol | 415.50 | NIST |
| ΔvapH | 37.06 | kJ/mol | 432.00 | NIST |
| ρl | 964.63 | kg/m3 | 293.10 | KDB |
| ΔfusS | 52.73 | J/mol×K | 189.64 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [115.43; 339.32] | 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 | -5.32800e+01 | |||
| Coefficient B | 7.23200e-01 | |||
| Coefficient C | -4.06000e-04 | |||
| Coefficient D | 7.54000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 115.43 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 155.10 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 190.51 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 221.91 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 249.53 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 273.61 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 294.39 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 312.11 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 327.01 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 339.32 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [314.05; 462.30] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.38045e+01 | |||
| Coefficient B | -3.38746e+03 | |||
| Coefficient C | -6.34450e+01 | |||
| Temperature range, min. | 314.05 | |||
| Temperature range, max. | 462.30 | |||
| Pvap | 1.33 | kPa | 314.05 | Calculated Property |
| Pvap | 3.07 | kPa | 330.52 | Calculated Property |
| Pvap | 6.41 | kPa | 346.99 | Calculated Property |
| Pvap | 12.35 | kPa | 363.47 | Calculated Property |
| Pvap | 22.23 | kPa | 379.94 | Calculated Property |
| Pvap | 37.75 | kPa | 396.41 | Calculated Property |
| Pvap | 60.98 | kPa | 412.88 | Calculated Property |
| Pvap | 94.34 | kPa | 429.36 | Calculated Property |
| Pvap | 140.57 | kPa | 445.83 | Calculated Property |
| Pvap | 202.67 | kPa | 462.30 | Calculated Property |
| Pvap | [8.95; 271.82] | kPa | [355.15; 476.15] |
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 | 8.04880e+01 | |||
| Coefficient B | -7.97423e+03 | |||
| Coefficient C | -9.62230e+00 | |||
| Coefficient D | 5.26186e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 355.15 | |||
| Temperature range, max. | 476.15 | |||
| Pvap | 8.95 | kPa | 355.15 | Calculated Property |
| Pvap | 14.94 | kPa | 368.59 | Calculated Property |
| Pvap | 23.89 | kPa | 382.04 | Calculated Property |
| Pvap | 36.79 | kPa | 395.48 | Calculated Property |
| Pvap | 54.79 | kPa | 408.93 | Calculated Property |
| Pvap | 79.18 | kPa | 422.37 | Calculated Property |
| Pvap | 111.43 | kPa | 435.82 | Calculated Property |
| Pvap | 153.11 | kPa | 449.26 | Calculated Property |
| Pvap | 205.97 | kPa | 462.71 | Calculated Property |
| Pvap | 271.82 | kPa | 476.15 | Calculated Property |
| Pvap | [9.58; 270.06] | kPa | [356.89; 475.79] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.38431e+01 | |||
| Coefficient B | -3.40082e+03 | |||
| Coefficient C | -6.32930e+01 | |||
| Reference | Osborn and Douslin, 1966 | |||
| Temperature range, min. | 356.89 | |||
| Temperature range, max. | 475.79 | |||
| Pvap | 9.58 | kPa | 356.89 | Calculated Property |
| Pvap | 15.78 | kPa | 370.10 | Calculated Property |
| Pvap | 24.93 | kPa | 383.31 | Calculated Property |
| Pvap | 38.00 | kPa | 396.52 | Calculated Property |
| Pvap | 56.07 | kPa | 409.73 | Calculated Property |
| Pvap | 80.42 | kPa | 422.95 | Calculated Property |
| Pvap | 112.43 | kPa | 436.16 | Calculated Property |
| Pvap | 153.61 | kPa | 449.37 | Calculated Property |
| Pvap | 205.58 | kPa | 462.58 | Calculated Property |
| Pvap | 270.06 | kPa | 475.79 | Calculated Property |
Similar Compounds
Find more compounds similar to Cyclohexanethiol.
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).
- 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
- DIPPR Project 851 - Thirty Years of Vapor-Liquid Critical Point Measurements and Experimental Technique Development
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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