- InChI
- InChI=1S/C20H16OS/c1-15-7-11-18(12-8-15)22-19-13-9-17(10-14-19)20(21)16-5-3-2-4-6-16/h2-14H,1H3
- InChI Key
- DBHQYYNDKZDVTN-UHFFFAOYSA-N
- Formula
- C20H16OS
- SMILES
-
Cc1ccc(Sc2ccc(C(=O)c3ccccc3)cc
2)cc1 - Molecular Weight1
- 304.41
- Other Names
-
- Methanone, [4-[(4-methylphenyl)thio]phenyl]phenyl-
- 4-(4-Methylphenylthio)benzophenone
- Phenyl (p-tolylthio)phenyl ketone
- Kayacure BMS
- Quantacure BMS (4-Benzoyl-4-methyldiphenyl sulfide)
- 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).
- 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 | 0.5944 | Relay (1.0) Calculated Property | |
| ΔfG° | 339.69 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 130.99 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.63 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 124.77 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.27 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.63 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.377 | Crippen Calculated Property | |
| McVol | 239.300 | ml/mol | McGowan Calculated Property |
| Pc | 2278.41 | kPa | Joback Calculated Property |
| Inp | [2791.00; 2791.00] |
|
|
| Inp | 2791.00 | NIST | |
| Inp | 2791.00 | NIST | |
| Tboil | 720.79 | K | Relay (1.0) Calculated Property |
| Tc | 979.86 | K | Relay (1.0) Calculated Property |
| Tfus | 379.13 | K | Relay (1.0) Calculated Property |
| Vc | 0.848 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [284.52; 705.10] | 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 | -6.14500e+01 | |||
| Coefficient B | 1.51451e+00 | |||
| Coefficient C | -9.64820e-04 | |||
| Coefficient D | 2.16860e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 284.52 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 363.20 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 432.29 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 492.48 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 544.46 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 588.90 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 626.50 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 657.95 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 683.92 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 705.10 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-(P-TOLYLTHIO)BENZOPHENONE.
Sources
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