- InChI
- InChI=1S/C30H46O2S/c1-27(2,3)21-13-19(14-22(25(21)31)28(4,5)6)17-33-18-20-15-23(29(7,8)9)26(32)24(16-20)30(10,11)12/h13-16,31-32H,17-18H2,1-12H3
- InChI Key
- UDFARPRXWMDFQU-UHFFFAOYSA-N
- Formula
- C30H46O2S
- SMILES
-
CC(C)(C)c1cc(CSCc2cc(C(C)(C)C)
c(O)c(C(C)(C)C)c2)cc(C(C)(C)C) c1O - Molecular Weight1
- 470.76
- Other Names
-
- «alpha»,«alpha»'-thiobis(2,6-di-tert-butyl-p-cresol)
- bis-[3,5-di-tert-butyl-4-hydroxybenzyl]sulfide
- 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).
- ΔfusH : Enthalpy of fusion at a given temperature (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.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -513.83 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 46.02 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 151.16 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.37 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 8.721 | Crippen Calculated Property | |
| McVol | 414.130 | ml/mol | McGowan Calculated Property |
| Tboil | 663.58 | K | Relay (1.0) Calculated Property |
| Tfus | 417.20 ± 0.50 | K | NIST |
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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | 43.10 | kJ/mol | 417.20 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [586.02; 1395.14] | 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 | -1.31128e+02 | |||
| Coefficient B | 3.26503e+00 | |||
| Coefficient C | -2.56216e-03 | |||
| Coefficient D | 8.23400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 586.02 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 739.75 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 871.44 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 983.71 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 1079.15 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 1160.37 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1229.98 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1290.57 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1344.76 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1395.14 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 4,4'-(THIODIMETHYLENE)BIS(2,6-DI-TERT-BUTYLPHENOL).
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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