- InChI
- InChI=1S/C14H18O2S/c15-14(16-12-7-3-1-4-8-12)11-17-13-9-5-2-6-10-13/h2,5-6,9-10,12H,1,3-4,7-8,11H2
- InChI Key
- SIRIXPOWYMQWOJ-UHFFFAOYSA-N
- Formula
- C14H18O2S
- SMILES
- O=C(CSc1ccccc1)OC1CCCCC1
- Molecular Weight1
- 250.36
- 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.
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -344.83 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.39 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 85.79 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.655 | Crippen Calculated Property | |
| McVol | 197.290 | ml/mol | McGowan Calculated Property |
| Inp | 1939.00 | NIST | |
| Tfus | 303.97 | 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 | [243.94; 642.85] | 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 | -6.43390e+01 | |||
| Coefficient B | 1.31659e+00 | |||
| Coefficient C | -7.15200e-04 | |||
| Coefficient D | 1.05800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 243.94 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 316.61 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 381.42 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 438.69 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 488.76 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 531.97 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 568.65 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 599.13 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 623.75 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 642.85 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to (Phenylthio)acetic acid, cyclohexyl ester.
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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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