- InChI
- InChI=1S/C5H8OS/c6-5-1-3-7-4-2-5/h1-4H2
- InChI Key
- OVRJVKCZJCNSOW-UHFFFAOYSA-N
- Formula
- C5H8OS
- SMILES
- O=C1CCSCC1
- Molecular Weight1
- 116.18
- CAS
- 1072-72-6
- Other Names
-
- 1-Thiacyclohexan-4-one
- 2,3,5,6-Tetrahydro-4-thiopyranone
- 4-Oxotetrahydrothiopyran
- 4-Oxothiane
- 4-Thiacyclohexanone
- 4-Thianone
- 4H-tetrahydrothiopyran-4-one
- NSC 41599
- Penthianone
- Tetrahydro-1,4-thiapyrone
- Tetrahydro-1-thio-4-pyrone
- Tetrahydro-1-thio-«gamma»-pyrone
- Tetrahydro-4-thiopyrone
- Tetrahydro-4H-thiapyran-4-one
- Tetrahydrothia-4-pyranone
- tetrahydro-4H-thiopyran-4-one
- tetrahydrothiopyran-4-one
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- 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).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- 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 | 0.3111 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -3485.00 ± 2.10 | kJ/mol | NIST |
| ΔfG° | -59.35 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -155.00 ± 2.70 | kJ/mol | NIST |
| ΔfusH° | 73.40 | kJ/mol | Experimental and Computational Studies on the Structural and Thermodynamic Properties of Two Sulfur Heterocyclic Keto Compounds |
| ΔsubH° | 72.60 ± 1.70 | kJ/mol | NIST |
| ΔvapH° | 72.63 | kJ/mol | NIST |
| IE | 8.90 ± 0.05 | eV | NIST |
| log10WS | 0.32 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.083 | Crippen Calculated Property | |
| McVol | 88.370 | ml/mol | McGowan Calculated Property |
| Pc | 4883.38 | kPa | Joback Calculated Property |
| Inp | [1011.00; 1017.00] |
|
|
| Inp | 1011.00 | NIST | |
| Inp | 1017.00 | NIST | |
| Inp | 1017.00 | NIST | |
| Inp | 1011.00 | NIST | |
| Tboil | 473.52 | K | Relay (1.0) Calculated Property |
| Tc | 734.84 | K | Relay (1.0) Calculated Property |
| Tfus | 335.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.287 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔsubH | 71.70 ± 1.70 | kJ/mol | 317.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [102.08; 281.16] | 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 | -1.49500e+01 | |||
| Coefficient B | 4.73510e-01 | |||
| Coefficient C | -1.59300e-04 | |||
| Coefficient D | -1.81000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 102.08 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 131.83 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 159.25 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 184.28 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 206.87 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 226.96 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 244.49 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 259.41 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 271.65 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 281.16 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [342.73; 487.19] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.72313e+01 | |||
| Coefficient B | -5.80715e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Temperature range, min. | 342.73 | |||
| Temperature range, max. | 487.19 | |||
| Pvap | 1.33 | kPa | 342.73 | Calculated Property |
| Pvap | 2.84 | kPa | 358.78 | Calculated Property |
| Pvap | 5.69 | kPa | 374.83 | Calculated Property |
| Pvap | 10.75 | kPa | 390.88 | Calculated Property |
| Pvap | 19.31 | kPa | 406.93 | Calculated Property |
| Pvap | 33.19 | kPa | 422.99 | Calculated Property |
| Pvap | 54.83 | kPa | 439.04 | Calculated Property |
| Pvap | 87.42 | kPa | 455.09 | Calculated Property |
| Pvap | 135.03 | kPa | 471.14 | Calculated Property |
| Pvap | 202.67 | kPa | 487.19 | Calculated Property |
Similar Compounds
Find more compounds similar to 4H-Thiopyran-4-one, tetrahydro-.
Sources
- 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).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Experimental and Computational Studies on the Structural and Thermodynamic Properties of Two Sulfur Heterocyclic Keto Compounds
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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