- InChI
- InChI=1S/C14H12OS/c1-11(15)12-7-9-14(10-8-12)16-13-5-3-2-4-6-13/h2-10H,1H3
- InChI Key
- XUDYHODVSUXRPW-UHFFFAOYSA-N
- Formula
- C14H12OS
- SMILES
- CC(=O)c1ccc(Sc2ccccc2)cc1
- Molecular Weight1
- 228.32
- Other Names
-
- 1-[4-(phenylthio)phenyl]ethan-1-one
- ω : Acentric Factor.
- 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).
- 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).
- 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 | 0.4651 | Relay (1.0) Calculated Property | |
| ΔfG° | 186.39 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 25.37 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.44 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 93.53 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.44 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.66 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.040 | Crippen Calculated Property | |
| McVol | 178.520 | ml/mol | McGowan Calculated Property |
| Pc | 2969.80 | kPa | Joback Calculated Property |
| Tboil | 643.40 | K | Relay (1.0) Calculated Property |
| Tc | 871.56 | K | Relay (1.0) Calculated Property |
| Tfus | 353.04 | K | Relay (1.0) Calculated Property |
| Vc | 0.631 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [211.94; 517.12] | 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 | -3.63900e+01 | |||
| Coefficient B | 1.08291e+00 | |||
| Coefficient C | -6.74260e-04 | |||
| Coefficient D | 1.44860e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 211.94 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 268.74 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 318.76 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 362.43 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 400.23 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 432.61 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 460.04 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 482.96 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 501.83 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 517.12 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Phenylthioacetophenone.
Sources
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