- InChI
- InChI=1S/C15H24O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,16-17H,9H2,1-6H3
- InChI Key
- HNURKXXMYARGAY-UHFFFAOYSA-N
- Formula
- C15H24O2
- SMILES
-
CC(C)(C)c1cc(CO)cc(C(C)(C)C)c1
O - Molecular Weight1
- 236.36
- Other Names
-
- 2,6-di-t-Butyl-4-hydroxymethylphenol
- 2,6-di-tert-Butyl-4-hydroxymethyl phenol
- 3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenemethanol
- 3,5-di-t-Butyl-4-hydroxybenzyl alcohol
- 3,5-di-tert-Butyl-4-hydroxybenzyl alcohol
- AO 754
- Antioxidant 754
- Benzenemethanol, 4-hydroxy-3,5-di-tert-butyl
- Benzenemethanol, 4-hydroxy-3,5-di-tert.-butyl
- Benzyl alcohol, 3,5-di-tert-butyl-4-hydroxy-
- Ionox 100
- Ionox 100 antioxidant
- NSC 159133
- 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.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -448.83 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.91 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 103.52 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.92 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.479 | Crippen Calculated Property | |
| McVol | 210.190 | ml/mol | McGowan Calculated Property |
| Tboil | 560.50 | K | Relay (1.0) Calculated Property |
| Tfus | 413.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
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 | [298.00; 712.61] | 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 | -6.86290e+01 | |||
| Coefficient B | 1.67122e+00 | |||
| Coefficient C | -1.31968e-03 | |||
| Coefficient D | 4.29700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 298.00 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 376.47 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 443.66 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 500.95 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 549.68 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 591.22 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 626.92 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 658.15 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 686.26 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 712.61 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0017444; 0.0000047] | Pa×s | [413.15; 669.97] |
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 | -2.17627e+01 | |||
| Coefficient B | 6.36719e+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. | 413.15 | |||
| Temperature range, max. | 669.97 | |||
| η | 0.0017444 | Pa×s | 413.15 | Calculated Property |
| η | 0.0006445 | Pa×s | 441.69 | Calculated Property |
| η | 0.0002687 | Pa×s | 470.22 | Calculated Property |
| η | 0.0001238 | Pa×s | 498.76 | Calculated Property |
| η | 0.0000621 | Pa×s | 527.29 | Calculated Property |
| η | 0.0000334 | Pa×s | 555.83 | Calculated Property |
| η | 0.0000191 | Pa×s | 584.36 | Calculated Property |
| η | 0.0000115 | Pa×s | 612.90 | Calculated Property |
| η | 0.0000072 | Pa×s | 641.43 | Calculated Property |
| η | 0.0000047 | Pa×s | 669.97 | Calculated Property |
Similar Compounds
Find more compounds similar to BENZENEMETHANOL, 3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXY-.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- 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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