Chemical Properties of [1,1'-Biphenyl]-2-ol, 3-(1,1-dimethylethyl)- (CAS 2416-98-0)

InChI

InChI=1S/C16H18O/c1-16(2,3)14-11-7-10-13(15(14)17)12-8-5-4-6-9-12/h4-11,17H,1-3H3

InChI Key

HXVMQDBXJZKLEV-UHFFFAOYSA-N

Formula

C16H18O

SMILES

CC(C)(C)c1cccc(-c2ccccc2)c1O

Molecular Weight¹

226.31

CAS

2416-98-0

Other Names

• 2-Biphenylol, 3-tert-butyl-
• 2-tert-Butyl-6-Phenylphenol
• Phenol, 2-tert-butyl-6-phenyl-
• 3-Tert-butyl[1,1'-biphenyl]-2-ol
• 3-(1,1-dimethylethyl)[1,1'-biphenyl]-2-ol

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid 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°_liquid : Liquid phase 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).
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5986		Relay (1.0) Calculated Property
ΔcH°liquid	-8704.40	kJ/mol	NIST
ΔfH°gas	-57.03	kJ/mol	NIST
ΔfH°liquid	-164.00	kJ/mol	NIST
ΔfusH°	23.26	kJ/mol	Joback Calculated Property
ΔvapH°	[107.00; 107.20]	kJ/mol
ΔvapH°	107.20	kJ/mol	NIST
ΔvapH°	107.00	kJ/mol	NIST
IE	7.70	eV	Relay (1.0) Calculated Property
log10WS	-4.67		Relay (1.0) Calculated Property
logPoct/wat	4.357		Crippen Calculated Property
McVol	194.650	ml/mol	McGowan Calculated Property
Pc	2659.77	kPa	Joback Calculated Property
Tboil	591.21	K	Relay (1.0) Calculated Property
Tc	854.22	K	Relay (1.0) Calculated Property
Tfus	342.16	K	Relay (1.0) Calculated Property
Vc	0.686	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[248.37; 628.58]	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			-9.85600e+01
Coefficient B			1.58696e+00
Coefficient C			-1.27012e-03
Coefficient D			4.10300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	248.37	J/mol×K	273.00	Calculated Property
Cp,gas	322.07	J/mol×K	353.78	Calculated Property
Cp,gas	384.88	J/mol×K	434.56	Calculated Property
Cp,gas	438.10	J/mol×K	515.33	Calculated Property
Cp,gas	483.02	J/mol×K	596.11	Calculated Property
Cp,gas	520.94	J/mol×K	676.89	Calculated Property
Cp,gas	553.16	J/mol×K	757.67	Calculated Property
Cp,gas	580.98	J/mol×K	838.44	Calculated Property
Cp,gas	605.68	J/mol×K	919.22	Calculated Property
Cp,gas	628.58	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004476; 0.0000159]	Pa×s	[449.58; 668.36]	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			-1.79121e+01
Coefficient B			4.58590e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			449.58
Temperature range, max.			668.36
η	0.0004476	Pa×s	449.58	Calculated Property
η	0.0002652	Pa×s	473.89	Calculated Property
η	0.0001654	Pa×s	498.20	Calculated Property
η	0.0001078	Pa×s	522.51	Calculated Property
η	0.0000730	Pa×s	546.82	Calculated Property
η	0.0000511	Pa×s	571.13	Calculated Property
η	0.0000368	Pa×s	595.44	Calculated Property
η	0.0000272	Pa×s	619.75	Calculated Property
η	0.0000206	Pa×s	644.06	Calculated Property
η	0.0000159	Pa×s	668.36	Calculated Property

Similar Compounds

Find more compounds similar to [1,1'-Biphenyl]-2-ol, 3-(1,1-dimethylethyl)-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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