Chemical Properties of [1,1'-Biphenyl]-4-ol, 3,5-bis(1,1-dimethylethyl)- (CAS 2668-47-5)

InChI

InChI=1S/C20H26O/c1-19(2,3)16-12-15(14-10-8-7-9-11-14)13-17(18(16)21)20(4,5)6/h7-13,21H,1-6H3

InChI Key

JIEWQZNTUPWNMX-UHFFFAOYSA-N

Formula

C20H26O

SMILES

CC(C)(C)c1cc(-c2ccccc2)cc(C(C)(C)C)c1O

Molecular Weight¹

282.42

CAS

2668-47-5

Other Names

• 2,6-Bis(1,1-dimethylethyl)-4-phenylphenol
• 2,6-di-tert-butyl-4-phenylphenol

• 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_vapH° : Enthalpy of vaporization at standard conditions (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).
• 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
ΔcH°solid	-11280.00	kJ/mol	NIST
ΔfH°gas	-156.80	kJ/mol	NIST
ΔfH°solid	-300.00	kJ/mol	NIST
ΔfusH°	25.82	kJ/mol	Joback Calculated Property
ΔsubH°	[143.20; 144.40]	kJ/mol
ΔsubH°	144.40	kJ/mol	NIST
ΔsubH°	143.20	kJ/mol	NIST
ΔvapH°	108.46	kJ/mol	Relay (1.0) Calculated Property
IE	7.63	eV	Relay (1.0) Calculated Property
log10WS	-6.04		Relay (1.0) Calculated Property
logPoct/wat	5.654		Crippen Calculated Property
McVol	251.010	ml/mol	McGowan Calculated Property
Tboil	617.61	K	Relay (1.0) Calculated Property
Tfus	401.68	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[334.31; 833.37]	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			-1.12370e+02
Coefficient B			2.03332e+00
Coefficient C			-1.59248e-03
Coefficient D			5.04900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	334.31	J/mol×K	273.00	Calculated Property
Cp,gas	430.02	J/mol×K	353.78	Calculated Property
Cp,gas	511.93	J/mol×K	434.56	Calculated Property
Cp,gas	581.65	J/mol×K	515.33	Calculated Property
Cp,gas	640.78	J/mol×K	596.11	Calculated Property
Cp,gas	690.91	J/mol×K	676.89	Calculated Property
Cp,gas	733.64	J/mol×K	757.67	Calculated Property
Cp,gas	770.56	J/mol×K	838.44	Calculated Property
Cp,gas	803.27	J/mol×K	919.22	Calculated Property
Cp,gas	833.37	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0001482; 0.0000071]	Pa×s	[509.60; 728.90]	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			-1.89266e+01
Coefficient B			5.15182e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			509.60
Temperature range, max.			728.90
η	0.0001482	Pa×s	509.60	Calculated Property
η	0.0000934	Pa×s	533.97	Calculated Property
η	0.0000613	Pa×s	558.33	Calculated Property
η	0.0000417	Pa×s	582.70	Calculated Property
η	0.0000292	Pa×s	607.07	Calculated Property
η	0.0000211	Pa×s	631.44	Calculated Property
η	0.0000156	Pa×s	655.80	Calculated Property
η	0.0000117	Pa×s	680.17	Calculated Property
η	0.0000090	Pa×s	704.54	Calculated Property
η	0.0000071	Pa×s	728.90	Calculated Property

Similar Compounds

Find more compounds similar to [1,1'-Biphenyl]-4-ol, 3,5-bis(1,1-dimethylethyl)-.

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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