Chemical Properties of 3-tert-Butyl-4-hydroxyanisole (CAS 121-00-6)

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

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• 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

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
Cp,gas	[385.41; 460.82]	J/mol×K	[582.75; 809.35]
Cp,gas	385.41	J/mol×K	582.75	Joback Calculated Property
Cp,gas	400.20	J/mol×K	620.52	Joback Calculated Property
Cp,gas	413.98	J/mol×K	658.28	Joback Calculated Property
Cp,gas	426.85	J/mol×K	696.05	Joback Calculated Property
Cp,gas	438.89	J/mol×K	733.82	Joback Calculated Property
Cp,gas	450.18	J/mol×K	771.58	Joback Calculated Property
Cp,gas	460.82	J/mol×K	809.35	Joback Calculated Property
η	[0.0000294; 0.0010688]	Pa×s	[389.04; 582.75]
η	0.0010688	Pa×s	389.04	Joback Calculated Property
η	0.0004670	Pa×s	421.33	Joback Calculated Property
η	0.0002296	Pa×s	453.61	Joback Calculated Property
η	0.0001240	Pa×s	485.89	Joback Calculated Property
η	0.0000723	Pa×s	518.18	Joback Calculated Property
η	0.0000450	Pa×s	550.47	Joback Calculated Property
η	0.0000294	Pa×s	582.75	Joback Calculated Property
ΔvapH	54.40	kJ/mol	433.00	NIST

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

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. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.