- InChI
- InChI=1S/C12H22OS/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3
- InChI Key
- YAIREMZPYAWWGE-UHFFFAOYSA-N
- Formula
- C12H22OS
- SMILES
- CCCCCCCCC1CCC(=O)S1
- Molecular Weight1
- 214.37
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°gas : 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -349.56 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.94 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.46 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.159 | Crippen Calculated Property | |
| McVol | 187.000 | ml/mol | McGowan Calculated Property |
| Inp | [1754.00; 1754.00] |
|
|
| Inp | 1754.00 | NIST | |
| Inp | 1754.00 | NIST | |
| Ip | [2382.00; 2382.00] |
|
|
| Ip | 2382.00 | NIST | |
| Ip | 2382.00 | NIST | |
| Tfus | 270.35 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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 | [257.73; 647.18] | 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 | -1.02530e+01 | |||
| Coefficient B | 1.12163e+00 | |||
| Coefficient C | -5.31100e-04 | |||
| Coefficient D | 6.69000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 257.73 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 323.05 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 382.36 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 435.87 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 483.81 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 526.38 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 563.78 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 596.25 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 623.97 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 647.18 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 5-octyldihydro-2(3H)-thiophenone.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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