- InChI
- InChI=1S/C14H21BrO/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,16H,1-6H3
- InChI Key
- DIWZVAHZEOFSLS-UHFFFAOYSA-N
- Formula
- C14H21BrO
- SMILES
-
CC(C)(C)c1cc(Br)c(O)c(C(C)(C)C
)c1 - Molecular Weight1
- 285.22
- CAS
- 20834-61-1
- Other Names
-
- Phenol, 2-bromo-4,6-bis(1,1-dimethylethyl)-
- 2-Bromo-4,6-di-t-butylphenol
- 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 | -260.44 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.52 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 82.09 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.90 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.750 | Crippen Calculated Property | |
| McVol | 207.730 | ml/mol | McGowan Calculated Property |
| Tboil | 540.29 | K | Relay (1.0) Calculated Property |
| Tfus | 350.57 | 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [551.78; 633.53] | J/mol×K | [696.88; 939.26] | 
|
| Cp,gas | 551.78 | J/mol×K | 696.88 | Joback Calculated Property |
| Cp,gas | 567.50 | J/mol×K | 737.28 | Joback Calculated Property |
| Cp,gas | 582.15 | J/mol×K | 777.67 | Joback Calculated Property |
| Cp,gas | 595.90 | J/mol×K | 818.07 | Joback Calculated Property |
| Cp,gas | 608.93 | J/mol×K | 858.46 | Joback Calculated Property |
| Cp,gas | 621.42 | J/mol×K | 898.86 | Joback Calculated Property |
| Cp,gas | 633.53 | J/mol×K | 939.26 | Joback Calculated Property |
| η | [0.0000110; 0.0002806] | Pa×s | [475.36; 696.88] |
|
| η | 0.0002806 | Pa×s | 475.36 | Joback Calculated Property |
| η | 0.0001347 | Pa×s | 512.28 | Joback Calculated Property |
| η | 0.0000714 | Pa×s | 549.20 | Joback Calculated Property |
| η | 0.0000410 | Pa×s | 586.12 | Joback Calculated Property |
| η | 0.0000251 | Pa×s | 623.04 | Joback Calculated Property |
| η | 0.0000163 | Pa×s | 659.96 | Joback Calculated Property |
| η | 0.0000110 | Pa×s | 696.88 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Bromo-4,6-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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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