- InChI
- InChI=1S/C6H12S/c1-2-4-6-7-5-3-1/h1-6H2
- InChI Key
- JWCVYQRPINPYQJ-UHFFFAOYSA-N
- Formula
- C6H12S
- SMILES
- C1CCCSCC1
- Molecular Weight1
- 116.23
- CAS
- 4753-80-4
- Other Names
-
- Hexamethylene sulfide
- Thiacycloheptane
- Thiepin, hexahydro-
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas 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).
- ΔvapH° : Enthalpy of vaporization at standard conditions (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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.1859 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -4565.25 | kJ/mol | NIST |
| ΔfH°gas | -87.00 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°liquid | -113.00 ± 2.00 | kJ/mol | NIST |
| ΔfusH° | 3.62 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 47.25 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.36 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.294 | Crippen Calculated Property | |
| McVol | 100.890 | ml/mol | McGowan Calculated Property |
| Pc | 4233.04 | kPa | Joback Calculated Property |
| Inp | [963.00; 963.00] |
|
|
| Inp | 963.00 | NIST | |
| Inp | 963.00 | NIST | |
| Tboil | 446.70 | K | NIST |
| Tc | 688.59 | K | Relay (1.0) Calculated Property |
| Tfus | 267.72 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [112.03; 335.40] | 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 | -5.74100e+01 | |||
| Coefficient B | 7.27210e-01 | |||
| Coefficient C | -4.11300e-04 | |||
| Coefficient D | 7.69000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 112.03 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 151.79 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 187.24 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 218.64 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 246.22 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 270.23 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 290.91 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 308.50 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 323.25 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 335.40 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [293.61; 477.08] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 2.62592e+01 | |||
| Coefficient B | -1.98684e+04 | |||
| Coefficient C | 4.71396e+02 | |||
| Temperature range, min. | 293.61 | |||
| Temperature range, max. | 477.08 | |||
| Pvap | 1.33 | kPa | 293.61 | Calculated Property |
| Pvap | 2.62 | kPa | 314.00 | Calculated Property |
| Pvap | 4.96 | kPa | 334.38 | Calculated Property |
| Pvap | 9.12 | kPa | 354.77 | Calculated Property |
| Pvap | 16.27 | kPa | 375.15 | Calculated Property |
| Pvap | 28.25 | kPa | 395.54 | Calculated Property |
| Pvap | 47.83 | kPa | 415.92 | Calculated Property |
| Pvap | 79.09 | kPa | 436.31 | Calculated Property |
| Pvap | 127.92 | kPa | 456.69 | Calculated Property |
| Pvap | 202.65 | kPa | 477.08 | Calculated Property |
Similar Compounds
Find more compounds similar to Thiepane.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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