- InChI
- InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3
- InChI Key
- FYPMFJGVHOHGLL-UHFFFAOYSA-N
- Formula
- C31H48O2S2
- SMILES
-
CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C
)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c( C(C)(C)C)c1 - Molecular Weight1
- 516.86
- Other Names
-
- 4,4'-(propane-2,2-diylbis(sulfanediyl))bis(2,6-di-tert-butylphenol)
- 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).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tboil : Normal Boiling Point 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 |
|---|---|---|---|
| ΔfH°gas | -525.27 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 45.33 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 144.26 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.43 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 9.908 | Crippen Calculated Property | |
| McVol | 444.570 | ml/mol | McGowan Calculated Property |
| Tboil | 674.98 | K | Relay (1.0) Calculated Property |
| Tfus | 399.05 | K | The slow molecular dynamics in amorphous probucol |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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 | [626.28; 1474.79] | 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 | -1.36910e+02 | |||
| Coefficient B | 3.48026e+00 | |||
| Coefficient C | -2.74816e-03 | |||
| Coefficient D | 8.79600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 626.28 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 789.32 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 928.68 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 1047.14 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 1147.48 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 1232.49 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1304.94 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1367.62 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1423.31 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1474.79 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to probucol.
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
- The slow molecular dynamics in amorphous probucol
- Joback Method
- McGowan Method
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