- InChI
- InChI=1S/C5H10S/c1-2-4-6-5-3-1/h1-5H2
- InChI Key
- YPWFISCTZQNZAU-UHFFFAOYSA-N
- Formula
- C5H10S
- SMILES
- C1CCSCC1
- Molecular Weight1
- 102.20
- CAS
- 1613-51-0
- Other Names
-
- 2H-Thiopyran, tetrahydro-
- Pentamethylene sulfide
- Penthiophane
- Tetrahydro-2H-thiopyran
- Tetrahydrothiapyran
- Tetrahydrothiopyran
- Thiacyclohexane
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- 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).
- ρc : Critical 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 | 0.2190 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| PAff | 855.80 | kJ/mol | NIST |
| BasG | 826.00 | kJ/mol | NIST |
| ΔcH°liquid | [-3892.50; -3892.50] | kJ/mol |
|
| ΔcH°liquid | -3892.50 | kJ/mol | NIST |
| ΔcH°liquid | -3892.50 ± 0.71 | kJ/mol | NIST |
| ΔfH°gas | [-63.50; -63.30] | kJ/mol |
|
| ΔfH°gas | -63.30 | kJ/mol | NIST |
| ΔfH°gas | -63.50 ± 1.00 | kJ/mol | NIST |
| ΔfH°liquid | [-106.20; -106.00] | kJ/mol |
|
| ΔfH°liquid | -106.00 ± 1.00 | kJ/mol | NIST |
| ΔfH°liquid | -106.20 ± 0.88 | kJ/mol | NIST |
| ΔfusH° | 3.13 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [42.70; 42.80] | kJ/mol |
|
| ΔvapH° | 42.80 | kJ/mol | NIST |
| ΔvapH° | 42.70 | kJ/mol | NIST |
| ΔvapH° | 42.70 | kJ/mol | NIST |
| IE | [8.20; 8.45] | eV |
|
| IE | 8.20 | eV | NIST |
| IE | 8.36 | eV | NIST |
| IE | 8.39 | eV | NIST |
| IE | 8.45 | eV | NIST |
| logPoct/wat | 1.904 | Crippen Calculated Property | |
| McVol | 86.800 | ml/mol | McGowan Calculated Property |
| Pc | 4549.49 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| ρc | 290.24 ± 39.86 | kg/m3 | NIST |
| Inp | [842.00; 880.00] |
|
|
| Inp | 880.00 | NIST | |
| Inp | 842.00 | NIST | |
| Inp | 842.00 | NIST | |
| Inp | 880.00 | NIST | |
| Inp | 850.00 | NIST | |
| Inp | 860.00 | NIST | |
| S°liquid | 218.24 | J/mol×K | NIST |
| Tboil | [414.90; 415.00] | K |
|
| Tboil | 414.90 | K | KDB |
| Tboil | 414.90 | K | NIST |
| Tboil | 415.00 ± 0.40 | K | NIST |
| Tc | [654.00; 684.00] | K |
|
| Tc | 654.00 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tc | 684.00 ± 22.00 | K | NIST |
| Tfus | [291.50; 292.19] | K |
|
| Tfus | 292.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 292.19 | K | KDB |
| Tfus | 291.50 ± 0.10 | K | NIST |
| Tfus | 292.14 ± 0.05 | K | NIST |
| Ttriple | [292.25; 292.25] | K |
|
| Ttriple | 292.25 ± 0.07 | K | NIST |
| Ttriple | 292.25 ± 0.07 | K | NIST |
| Vc | 0.293 | 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 | 163.30 | J/mol×K | 298.15 | NIST |
| ΔfusH | [1.10; 7.77] | kJ/mol | [201.40; 292.30] |
|
| ΔfusH | 1.10 | kJ/mol | 201.40 | NIST |
| ΔfusH | 7.77 | kJ/mol | 240.00 | NIST |
| ΔfusH | 2.45 | kJ/mol | 292.30 | NIST |
| ΔfusH | 2.45 | kJ/mol | 292.30 | NIST |
| ΔvapH | [37.20; 42.80] | kJ/mol | [350.00; 385.00] |
|
| ΔvapH | 42.80 ± 0.20 | kJ/mol | 350.00 | NIST |
| ΔvapH | 42.80 ± 0.20 | kJ/mol | 350.00 | NIST |
| ΔvapH | 39.70 | kJ/mol | 351.00 | NIST |
| ΔvapH | 39.70 | kJ/mol | 351.00 | NIST |
| ΔvapH | 37.20 | kJ/mol | 365.50 | NIST |
| ΔvapH | 41.40 | kJ/mol | 376.50 | NIST |
| ΔvapH | 39.50 | kJ/mol | 385.00 | NIST |
| ΔfusS | [5.44; 32.38] | J/mol×K | [201.40; 292.30] |
|
| ΔfusS | 5.44 | J/mol×K | 201.40 | NIST |
| ΔfusS | 32.38 | J/mol×K | 240.00 | NIST |
| ΔfusS | 8.37 | J/mol×K | 292.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [95.71; 282.03] | 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 | -5.13800e+01 | |||
| Coefficient B | 6.41810e-01 | |||
| Coefficient C | -4.03300e-04 | |||
| Coefficient D | 9.49000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 95.71 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 129.40 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 159.15 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 185.25 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 208.00 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 227.70 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 244.66 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 259.16 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 271.52 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 282.03 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.74; 202.64] | kPa | [292.14; 443.20] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.41416e+01 | |||
| Coefficient B | -3.43363e+03 | |||
| Coefficient C | -5.43480e+01 | |||
| Temperature range, min. | 292.14 | |||
| Temperature range, max. | 443.20 | |||
| Pvap | 0.74 | kPa | 292.14 | Calculated Property |
| Pvap | 1.92 | kPa | 308.92 | Calculated Property |
| Pvap | 4.43 | kPa | 325.71 | Calculated Property |
| Pvap | 9.26 | kPa | 342.49 | Calculated Property |
| Pvap | 17.84 | kPa | 359.28 | Calculated Property |
| Pvap | 32.09 | kPa | 376.06 | Calculated Property |
| Pvap | 54.48 | kPa | 392.85 | Calculated Property |
| Pvap | 87.98 | kPa | 409.63 | Calculated Property |
| Pvap | 136.06 | kPa | 426.42 | Calculated Property |
| Pvap | 202.64 | kPa | 443.20 | Calculated Property |
| Pvap | [1.32; 4669.34] | kPa | [302.15; 657.12] |
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 | 8.31491e+01 | |||
| Coefficient B | -7.85641e+03 | |||
| Coefficient C | -1.00487e+01 | |||
| Coefficient D | 5.67464e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 302.15 | |||
| Temperature range, max. | 657.12 | |||
| Pvap | 1.32 | kPa | 302.15 | Calculated Property |
| Pvap | 8.95 | kPa | 341.59 | Calculated Property |
| Pvap | 37.93 | kPa | 381.03 | Calculated Property |
| Pvap | 116.68 | kPa | 420.47 | Calculated Property |
| Pvap | 286.54 | kPa | 459.91 | Calculated Property |
| Pvap | 598.86 | kPa | 499.36 | Calculated Property |
| Pvap | 1113.39 | kPa | 538.80 | Calculated Property |
| Pvap | 1900.45 | kPa | 578.24 | Calculated Property |
| Pvap | 3047.35 | kPa | 617.68 | Calculated Property |
| Pvap | 4669.34 | kPa | 657.12 | Calculated Property |
| Pvap | [13.33; 101.33] | kPa | [351.43; 414.90] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.38777e+01 | |||
| Coefficient B | -3.27065e+03 | |||
| Coefficient C | -6.16720e+01 | |||
| Reference | McCullough, Finke, et al., 1954, 2 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 351.43 | |||
| Temperature range, max. | 414.90 | |||
| Pvap | 13.33 | kPa | 351.43 | Calculated Property |
| Pvap | 17.43 | kPa | 358.48 | Calculated Property |
| Pvap | 22.51 | kPa | 365.53 | Calculated Property |
| Pvap | 28.74 | kPa | 372.59 | Calculated Property |
| Pvap | 36.29 | kPa | 379.64 | Calculated Property |
| Pvap | 45.37 | kPa | 386.69 | Calculated Property |
| Pvap | 56.17 | kPa | 393.74 | Calculated Property |
| Pvap | 68.94 | kPa | 400.80 | Calculated Property |
| Pvap | 83.91 | kPa | 407.85 | Calculated Property |
| Pvap | 101.33 | kPa | 414.90 | Calculated Property |
| Pvap | [13.33; 101.33] | kPa | [351.43; 414.90] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.38777e+01 | |||
| Coefficient B | -3.27065e+03 | |||
| Coefficient C | -6.16720e+01 | |||
| Reference | McCullough, Finke, et al., 1954 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 351.43 | |||
| Temperature range, max. | 414.90 | |||
| Pvap | 13.33 | kPa | 351.43 | Calculated Property |
| Pvap | 17.43 | kPa | 358.48 | Calculated Property |
| Pvap | 22.51 | kPa | 365.53 | Calculated Property |
| Pvap | 28.74 | kPa | 372.59 | Calculated Property |
| Pvap | 36.29 | kPa | 379.64 | Calculated Property |
| Pvap | 45.37 | kPa | 386.69 | Calculated Property |
| Pvap | 56.17 | kPa | 393.74 | Calculated Property |
| Pvap | 68.94 | kPa | 400.80 | Calculated Property |
| Pvap | 83.91 | kPa | 407.85 | Calculated Property |
| Pvap | 101.33 | kPa | 414.90 | Calculated Property |
| Pvap | [13.33; 101.33] | kPa | [351.43; 414.90] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.38777e+01 | |||
| Coefficient B | -3.27065e+03 | |||
| Coefficient C | -6.16720e+01 | |||
| Reference | McCullough, Finke, et al., 1954, 3 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 351.43 | |||
| Temperature range, max. | 414.90 | |||
| Pvap | 13.33 | kPa | 351.43 | Calculated Property |
| Pvap | 17.43 | kPa | 358.48 | Calculated Property |
| Pvap | 22.51 | kPa | 365.53 | Calculated Property |
| Pvap | 28.74 | kPa | 372.59 | Calculated Property |
| Pvap | 36.29 | kPa | 379.64 | Calculated Property |
| Pvap | 45.37 | kPa | 386.69 | Calculated Property |
| Pvap | 56.17 | kPa | 393.74 | Calculated Property |
| Pvap | 68.94 | kPa | 400.80 | Calculated Property |
| Pvap | 83.91 | kPa | 407.85 | Calculated Property |
| Pvap | 101.33 | kPa | 414.90 | Calculated Property |
Similar Compounds
Find more compounds similar to THIANE.
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).
- 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.
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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