Chemical Properties of 2-Bromo-4,6-di-tert-butylphenol (CAS 20834-61-1)

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

• 2-Bromo-4,6-di-t-butylphenol
• Phenol, 2-bromo-4,6-bis(1,1-dimethylethyl)-

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

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	[278.27; 651.42]	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			-6.48200e+01
Coefficient B			1.58042e+00
Coefficient C			-1.30628e-03
Coefficient D			4.42100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	278.27	J/mol×K	273.00	Calculated Property
Cp,gas	350.38	J/mol×K	353.78	Calculated Property
Cp,gas	411.56	J/mol×K	434.56	Calculated Property
Cp,gas	463.22	J/mol×K	515.33	Calculated Property
Cp,gas	506.75	J/mol×K	596.11	Calculated Property
Cp,gas	543.55	J/mol×K	676.89	Calculated Property
Cp,gas	575.02	J/mol×K	757.67	Calculated Property
Cp,gas	602.56	J/mol×K	838.44	Calculated Property
Cp,gas	627.56	J/mol×K	919.22	Calculated Property
Cp,gas	651.42	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0002806; 0.0000167]	Pa×s	[475.36; 657.48]	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			-1.83567e+01
Coefficient B			4.83822e+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.			475.36
Temperature range, max.			657.48
η	0.0002806	Pa×s	475.36	Calculated Property
η	0.0001852	Pa×s	495.60	Calculated Property
η	0.0001262	Pa×s	515.83	Calculated Property
η	0.0000886	Pa×s	536.07	Calculated Property
η	0.0000638	Pa×s	556.30	Calculated Property
η	0.0000470	Pa×s	576.54	Calculated Property
η	0.0000354	Pa×s	596.77	Calculated Property
η	0.0000271	Pa×s	617.01	Calculated Property
η	0.0000211	Pa×s	637.24	Calculated Property
η	0.0000167	Pa×s	657.48	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

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