Chemical Properties of 2,4-Di-tert-butylphenol (CAS 96-76-4)

InChI

InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3

InChI Key

ICKWICRCANNIBI-UHFFFAOYSA-N

Formula

C14H22O

SMILES

CC(C)(C)c1ccc(O)c(C(C)(C)C)c1

Molecular Weight¹

206.32

CAS

96-76-4

Other Names

• 1-Hydroxy-2,4-di-tert-butylbenzene
• 2,4-Bis(1,1-dimethylethyl)phenol
• 2,4-Bis(tert-butyl)phenol
• 2,4-bis(1,1'-dimethylethyl)phenol
• 2,4-di(1,1-dimethylethyl)phenol
• 2,4-di-t-Butylphenol
• 2,4-tert-butylphenol
• Antioxidant No. 33
• NSC 174502
• Phenol, 2,4-bis(1,1-dimethylethyl)-
• Phenol, 2,4-di-tert-butyl-
• Prodox 146A-85X
• phenol, 2,4-di-tert-butyl
• prodox 146

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-8255.00	kJ/mol	NIST
ΔfH°gas	-290.00	kJ/mol	NIST
ΔfH°solid	-400.00	kJ/mol	NIST
ΔfusH°	16.62	kJ/mol	Joback Calculated Property
ΔsubH°	[86.70; 110.00]	kJ/mol
ΔsubH°	92.90 ± 2.80	kJ/mol	NIST
ΔsubH°	86.70 ± 0.30	kJ/mol	NIST
ΔsubH°	107.10	kJ/mol	NIST
ΔsubH°	110.00	kJ/mol	NIST
ΔvapH°	72.40 ± 0.50	kJ/mol	NIST
IE	7.87	eV	Relay (1.0) Calculated Property
log10WS	-4.42		Relay (1.0) Calculated Property
logPoct/wat	3.987		Crippen Calculated Property
McVol	190.230	ml/mol	McGowan Calculated Property
Pc	2358.78	kPa	Joback Calculated Property
Inp	[1494.00; 1553.00]
Inp	1519.00		NIST
Inp	1513.00		NIST
Inp	1512.00		NIST
Inp	1539.00		NIST
Inp	1518.00		NIST
Inp	1521.00		NIST
Inp	1525.00		NIST
Inp	1519.00		NIST
Inp	1518.00		NIST
Inp	1521.00		NIST
Inp	1494.00		NIST
Inp	1511.00		NIST
Inp	1513.00		NIST
Inp	Outlier 1553.00		NIST
Inp	1502.00		NIST
Inp	1519.00		NIST
Inp	1509.00		NIST
Inp	1519.00		NIST
Inp	1519.00		NIST
Inp	1502.00		NIST
Inp	1511.00		NIST
Inp	1509.00		NIST
I	[2270.00; 2330.00]
I	2280.00		NIST
I	2327.00		NIST
I	2327.00		NIST
I	2316.00		NIST
I	2316.00		NIST
I	2317.00		NIST
I	2321.00		NIST
I	2294.00		NIST
I	Outlier 2270.00		NIST
I	2327.00		NIST
I	2318.00		NIST
I	2312.00		NIST
I	2330.00		NIST
I	2330.00		NIST
I	2330.00		NIST
I	2277.00		NIST
I	2315.00		NIST
I	2321.00		NIST
I	2280.00		NIST
I	2317.00		NIST
Tboil	[536.70; 538.20]	K
Tboil	538.20	K	NIST
Tboil	536.70	K	NIST
Tc	770.78	K	Relay (1.0) Calculated Property
Tfus	353.77	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[511.25; 601.34]	J/mol×K	[625.74; 856.06]
Cp,gas	511.25	J/mol×K	625.74	Joback Calculated Property
Cp,gas	529.01	J/mol×K	664.13	Joback Calculated Property
Cp,gas	545.48	J/mol×K	702.51	Joback Calculated Property
Cp,gas	560.80	J/mol×K	740.90	Joback Calculated Property
Cp,gas	575.12	J/mol×K	779.28	Joback Calculated Property
Cp,gas	588.58	J/mol×K	817.67	Joback Calculated Property
Cp,gas	601.34	J/mol×K	856.06	Joback Calculated Property
η	[0.0000185; 0.0010791]	Pa×s	[403.04; 625.74]
η	0.0010791	Pa×s	403.04	Joback Calculated Property
η	0.0004118	Pa×s	440.16	Joback Calculated Property
η	0.0001825	Pa×s	477.27	Joback Calculated Property
η	0.0000910	Pa×s	514.39	Joback Calculated Property
η	0.0000498	Pa×s	551.51	Joback Calculated Property
η	0.0000294	Pa×s	588.62	Joback Calculated Property
η	0.0000185	Pa×s	625.74	Joback Calculated Property
ΔsubH	86.10 ± 0.30	kJ/mol	307.50	NIST
ΔvapH	[60.10; 69.20]	kJ/mol	[350.50; 470.00]
ΔvapH	69.20 ± 0.50	kJ/mol	350.50	NIST
ΔvapH	60.10	kJ/mol	470.00	NIST

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to 2,4-Di-tert-butylphenol.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• New method for determination of vaporization and sublimation enthalpy of aromatic compounds at 298.15 K using solution calorimetry technique and group-additivity scheme
• Joback Method
• McGowan Method
• NIST Webbook

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