- InChI
- InChI=1S/C30H46O3/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
- HWCZIOQRLAPHDF-UHFFFAOYSA-N
- Formula
- C30H46O3
- SMILES
-
CC(C)(C)c1cc(COCc2cc(C(C)(C)C)
c(O)c(C(C)(C)C)c2)cc(C(C)(C)C) c1O - Molecular Weight1
- 454.68
- CAS
- 6922-60-7
- Other Names
-
- 3,5-di-tert-Butyl-4-hydroxybenzyl ether
- Phenol, 4,4'-[oxybis(methylene)]bis[2,6-bis(1,1-dimethylethyl)-
- 4,4'-[Oxybis(methylene)bis[2,6-bis(1,1-dimethylethyl)phenol]
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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 | -684.00 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 43.08 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 140.88 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.64 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 8.005 | Crippen Calculated Property | |
| McVol | 403.650 | ml/mol | McGowan Calculated Property |
| Tboil | 635.44 | K | Relay (1.0) Calculated Property |
| Tfus | 411.63 | K | Relay (1.0) Calculated Property |
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 | [580.92; 1387.05] | 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 | -1.25228e+02 | |||
| Coefficient B | 3.20744e+00 | |||
| Coefficient C | -2.49136e-03 | |||
| Coefficient D | 7.96200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 580.92 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 732.93 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 863.45 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 975.01 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 1070.12 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 1151.30 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1221.06 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1281.93 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1336.42 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1387.05 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0000001; 1.4956997e-08] | Pa×s | [786.13; 970.02] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -2.74064e+01 | |||
| Coefficient B | 9.10685e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 786.13 | |||
| Temperature range, max. | 970.02 | |||
| η | 0.0000001 | Pa×s | 786.13 | Calculated Property |
| η | 0.0000001 | Pa×s | 806.56 | Calculated Property |
| η | 7.5858482e-08 | Pa×s | 827.00 | Calculated Property |
| η | 5.8169279e-08 | Pa×s | 847.43 | Calculated Property |
| η | 4.5166126e-08 | Pa×s | 867.86 | Calculated Property |
| η | 3.5480274e-08 | Pa×s | 888.29 | Calculated Property |
| η | 2.8175723e-08 | Pa×s | 908.73 | Calculated Property |
| η | 2.2603004e-08 | Pa×s | 929.16 | Calculated Property |
| η | 1.8305266e-08 | Pa×s | 949.59 | Calculated Property |
| η | 1.4956997e-08 | Pa×s | 970.02 | Calculated Property |
Similar Compounds
Find more compounds similar to 3,5-di-t-Butyl-4-hydroxybenzyl ether.
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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