Chemical Properties of 4,4'-Di-t-butylbiphenyl

InChI

InChI=1S/C20H26/c1-19(2,3)17-11-7-15(8-12-17)16-9-13-18(14-10-16)20(4,5)6/h7-14H,1-6H3

InChI Key

CDKCEZNPAYWORX-UHFFFAOYSA-N

Formula

C20H26

SMILES

CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1

Molecular Weight¹

266.43

Other Names

• 1,1'-biphenyl, 4,4'-bis(1,1-dimethylethyl)-
• 4,4'-bis(1,1-dimethylethyl)-1,1'-biphenyl
• 4,4'-di-tert-butyl-1,1'-biphenyl
• 4,4'-di-tert-butylbiphenyl
• DBB
• biphenyl, 4,4'-di-tert-butyl-
• p,p'-di-tert-butylbiphenyl

• ω : Acentric Factor.
• 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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5313		Relay (1.0) Calculated Property
ΔfH°gas	-24.55	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.03	kJ/mol	Joback Calculated Property
ΔsubH°	106.80 ± 3.20	kJ/mol	NIST
ΔvapH°	86.20 ± 3.20	kJ/mol	NIST
IE	8.04	eV	Relay (1.0) Calculated Property
log10WS	-7.65		Relay (1.0) Calculated Property
logPoct/wat	5.949		Crippen Calculated Property
McVol	245.140	ml/mol	McGowan Calculated Property
Pc	1641.76	kPa	Joback Calculated Property
Tboil	614.83	K	Relay (1.0) Calculated Property
Tc	838.72	K	Relay (1.0) Calculated Property
Tfus	[390.00; 402.00]	K
Tfus	400.80	K	Thermochemical studies of 4-tert-butylbiphenyl and 4,40-di-tert-butylbiphenyl
Tfus	401.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	392.00 ± 6.00	K	NIST
Tfus	390.00 ± 4.00	K	NIST
Tfus	402.00 ± 3.00	K	NIST
Tfus	395.00 ± 4.00	K	NIST

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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
ΔfusH	[18.80; 20.00]	kJ/mol	[400.80; 402.00]
ΔfusH	20.00	kJ/mol	400.80	NIST
ΔfusH	18.80	kJ/mol	402.00	NIST
ΔvapH	108.63	kJ/mol	298.15	Vapour pressures and enthalpies of vaporization of a series of the alkylbiphenyls

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[317.43; 810.95]	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			-1.03450e+02
Coefficient B			1.87872e+00
Coefficient C			-1.33612e-03
Coefficient D			3.71800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	317.43	J/mol×K	273.00	Calculated Property
Cp,gas	410.44	J/mol×K	353.78	Calculated Property
Cp,gas	491.16	J/mol×K	434.56	Calculated Property
Cp,gas	560.77	J/mol×K	515.33	Calculated Property
Cp,gas	620.45	J/mol×K	596.11	Calculated Property
Cp,gas	671.36	J/mol×K	676.89	Calculated Property
Cp,gas	714.69	J/mol×K	757.67	Calculated Property
Cp,gas	751.62	J/mol×K	838.44	Calculated Property
Cp,gas	783.31	J/mol×K	919.22	Calculated Property
Cp,gas	810.95	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0013142; 0.0000884]	Pa×s	[396.82; 667.95]	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			-1.32849e+01
Coefficient B			2.63904e+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.			396.82
Temperature range, max.			667.95
η	0.0013142	Pa×s	396.82	Calculated Property
η	0.0008220	Pa×s	426.95	Calculated Property
η	0.0005470	Pa×s	457.08	Calculated Property
η	0.0003827	Pa×s	487.20	Calculated Property
η	0.0002792	Pa×s	517.33	Calculated Property
η	0.0002109	Pa×s	547.45	Calculated Property
η	0.0001640	Pa×s	577.58	Calculated Property
η	0.0001307	Pa×s	607.70	Calculated Property
η	0.0001065	Pa×s	637.83	Calculated Property
η	0.0000884	Pa×s	667.95	Calculated Property

Similar Compounds

Find more compounds similar to 4,4'-Di-t-butylbiphenyl.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Vapour pressures and enthalpies of vaporization of a series of the alkylbiphenyls
• Thermochemical studies of 4-tert-butylbiphenyl and 4,40-di-tert-butylbiphenyl
• Joback Method
• McGowan Method
• NIST Webbook

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