- InChI
- InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3
- InChI Key
- MRBKEAMVRSLQPH-UHFFFAOYSA-N
- Formula
- C11H16O2
- SMILES
- COc1ccc(O)c(C(C)(C)C)c1
- Molecular Weight1
- 180.24
- CAS
- 121-00-6
- Other Names
-
- 2-(1,1-Dimethylethyl)-4-methoxyphenol
- 2-tert-Bha
- 2-tert-Butyl-4-methoxyphenol
- 3-(1,1-Dimethylethyl)-4-hydroxyanisole
- 3-BHA
- 3-tert-Butyl-p-hydroxyanisole
- 4-Methoxy-2-tert-butylphenol
- 4-Methoxy-6-tert-butylphenol
- Phenol, 2-(1,1-dimethylethyl)-4-methoxy-
- Phenol, 2-tert-butyl-4-methoxy-
- o-tert-Butyl-p-methoxyphenol
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- 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 | -335.85 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.05 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.80 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.698 | Crippen Calculated Property | |
| McVol | 153.830 | ml/mol | McGowan Calculated Property |
| Inp | [1496.00; 1497.00] |
|
|
| Inp | 1496.00 | NIST | |
| Inp | 1497.00 | NIST | |
| Tboil | 541.08 | K | Relay (1.0) Calculated Property |
| Tfus | 333.98 | 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 |
|---|---|---|---|---|
| ΔvapH | 54.40 | kJ/mol | 433.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [214.96; 507.65] | 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 | -3.46100e+01 | |||
| Coefficient B | 1.12768e+00 | |||
| Coefficient C | -8.55920e-04 | |||
| Coefficient D | 2.70500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 214.96 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 269.19 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 316.00 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 356.24 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 390.76 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 420.43 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 446.10 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 468.62 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 488.85 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 507.65 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0010688; 0.0000362] | Pa×s | [389.04; 566.54] |
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 | -1.76467e+01 | |||
| Coefficient B | 4.20377e+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. | 389.04 | |||
| Temperature range, max. | 566.54 | |||
| η | 0.0010688 | Pa×s | 389.04 | Calculated Property |
| η | 0.0006346 | Pa×s | 408.76 | Calculated Property |
| η | 0.0003953 | Pa×s | 428.49 | Calculated Property |
| η | 0.0002567 | Pa×s | 448.21 | Calculated Property |
| η | 0.0001729 | Pa×s | 467.93 | Calculated Property |
| η | 0.0001202 | Pa×s | 487.65 | Calculated Property |
| η | 0.0000860 | Pa×s | 507.38 | Calculated Property |
| η | 0.0000631 | Pa×s | 527.10 | Calculated Property |
| η | 0.0000473 | Pa×s | 546.82 | Calculated Property |
| η | 0.0000362 | Pa×s | 566.54 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-tert-Butyl-4-hydroxyanisole.
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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