Chemical Properties of 1,4-Ditertiary butylbenzene (CAS 1012-72-2)

InChI

InChI=1S/C14H22/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6/h7-10H,1-6H3

InChI Key

OOWNNCMFKFBNOF-UHFFFAOYSA-N

Formula

C14H22

SMILES

CC(C)(C)c1ccc(C(C)(C)C)cc1

Molecular Weight¹

190.33

CAS

1012-72-2

Other Names

• 1,4-bis(1,1-dimethylethyl)benzene
• 1,4-di-tert-butylbenzene
• Benzene, 1,4-bis(1,1-dimethylethyl)-
• Benzene, 1,4-bis-(tert-butyl)
• Benzene, p-di-tert-butyl-
• benzene, 1,4-di-tert-butyl-
• p-di-tert-butylbenzene

• 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_fH°_liquid : Liquid phase 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_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).
• P_vap : Vapor pressure (kPa).
• ρ_c : Critical density (kg/m³).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5019		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ΔfH°gas	-120.40	kJ/mol	Relay (1.0) Calculated Property
ΔfH°liquid	-188.90 ± 1.50	kJ/mol	NIST
ΔfusH°	8.21	kJ/mol	Thermodynamic properties of tert-butylbenzene and 1,4-di-tert-butylbenzene
ΔsubH°	82.80 ± 0.40	kJ/mol	NIST
ΔvapH°	[61.40; 63.00]	kJ/mol
ΔvapH°	63.00 ± 0.10	kJ/mol	NIST
ΔvapH°	61.40 ± 0.30	kJ/mol	NIST
ΔvapH°	63.00 ± 0.60	kJ/mol	NIST
IE	[8.11; 8.74]	eV
IE	8.24 ± 0.02	eV	NIST
IE	8.11	eV	NIST
IE	8.30	eV	NIST
IE	Outlier 8.74 ± 0.07	eV	NIST
IE	8.31	eV	NIST
IE	8.28	eV	NIST
IE	8.40	eV	NIST
log10WS	-6.02		Relay (1.0) Calculated Property
logPoct/wat	4.282		Crippen Calculated Property
McVol	184.360	ml/mol	McGowan Calculated Property
Pc	[2300.00; 2300.00]	kPa
Pc	2300.00	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Pc	2300.00 ± 200.00	kPa	NIST
ρc	260.74 ± 15.04	kg/m3	NIST
Inp	[1264.00; 1319.00]
Inp	1281.00		NIST
Inp	1298.00		NIST
Inp	1314.00		NIST
Inp	1319.00		NIST
Inp	1264.00		NIST
Inp	1281.00		NIST
Ip	[1488.00; 1552.00]
Ip	1495.10		NIST
Ip	1515.00		NIST
Ip	1516.00		NIST
Ip	1528.00		NIST
Ip	1540.00		NIST
Ip	1552.00		NIST
Ip	1504.00		NIST
Ip	1488.00		NIST
Ip	1488.00		NIST
Tboil	508.15 ± 2.00	K	NIST
Tc	[708.00; 708.00]	K
Tc	708.00	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tc	708.00 ± 2.00	K	NIST
Tfus	[348.00; 360.40]	K
Tfus	350.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	350.40 ± 0.30	K	NIST
Tfus	350.76 ± 0.01	K	NIST
Tfus	349.90 ± 0.70	K	NIST
Tfus	349.80 ± 0.30	K	NIST
Tfus	349.90 ± 1.00	K	NIST
Tfus	348.00 ± 4.00	K	NIST
Tfus	351.00 ± 2.00	K	NIST
Tfus	351.40 ± 2.00	K	NIST
Tfus	Outlier 360.40 ± 1.50	K	NIST
Tfus	349.15 ± 1.50	K	NIST
Ttriple	350.80 ± 0.30	K	NIST
Vc	0.723	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[8.20; 22.48]	kJ/mol	[341.50; 350.80]
ΔfusH	22.48	kJ/mol	341.50	NIST
ΔfusH	8.20	kJ/mol	350.80	NIST
ΔsubH	[82.10; 82.80]	kJ/mol	[305.00; 310.50]
ΔsubH	82.80	kJ/mol	305.00	NIST
ΔsubH	82.10 ± 0.40	kJ/mol	310.50	NIST
ΔvapH	[44.60; 61.40]	kJ/mol	[439.00; 439.00]
ΔvapH	55.80 ± 0.10	kJ/mol	439.00	NIST
ΔvapH	54.60 ± 0.10	kJ/mol	439.00	NIST
ΔvapH	61.40 ± 0.10	kJ/mol	439.00	NIST
ΔvapH	46.40 ± 0.20	kJ/mol	439.00	NIST
ΔvapH	44.60 ± 0.30	kJ/mol	439.00	NIST
Pvap	[0.38; 1.65]	kPa	[354.15; 383.25]
Pvap	0.38	kPa	354.15	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.43	kPa	356.45	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.49	kPa	358.95	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.57	kPa	361.75	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.65	kPa	364.25	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.72	kPa	366.45	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.72	kPa	366.55	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.81	kPa	369.15	Study and prediction of alkylbenzenes vapour pressures
Pvap	0.94	kPa	372.05	Study and prediction of alkylbenzenes vapour pressures
Pvap	1.04	kPa	374.15	Study and prediction of alkylbenzenes vapour pressures
Pvap	1.17	kPa	376.45	Study and prediction of alkylbenzenes vapour pressures
Pvap	1.38	kPa	379.75	Study and prediction of alkylbenzenes vapour pressures
Pvap	1.51	kPa	381.75	Study and prediction of alkylbenzenes vapour pressures
Pvap	1.65	kPa	383.25	Study and prediction of alkylbenzenes vapour pressures

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[244.85; 622.97]	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			-7.83900e+01
Coefficient B			1.44712e+00
Coefficient C			-1.04556e-03
Coefficient D			2.99800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	244.85	J/mol×K	273.00	Calculated Property
Cp,gas	315.98	J/mol×K	353.78	Calculated Property
Cp,gas	377.62	J/mol×K	434.56	Calculated Property
Cp,gas	430.72	J/mol×K	515.33	Calculated Property
Cp,gas	476.22	J/mol×K	596.11	Calculated Property
Cp,gas	515.08	J/mol×K	676.89	Calculated Property
Cp,gas	548.23	J/mol×K	757.67	Calculated Property
Cp,gas	576.63	J/mol×K	838.44	Calculated Property
Cp,gas	601.23	J/mol×K	919.22	Calculated Property
Cp,gas	622.97	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0012797; 0.0002212]	Pa×s	[350.05; 495.60]	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			-1.26372e+01
Coefficient B			2.09192e+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.			350.05
Temperature range, max.			495.60
η	0.0012797	Pa×s	350.05	Calculated Property
η	0.0009829	Pa×s	366.22	Calculated Property
η	0.0007719	Pa×s	382.39	Calculated Property
η	0.0006183	Pa×s	398.56	Calculated Property
η	0.0005038	Pa×s	414.74	Calculated Property
η	0.0004169	Pa×s	430.91	Calculated Property
η	0.0003498	Pa×s	447.08	Calculated Property
η	0.0002971	Pa×s	463.25	Calculated Property
η	0.0002551	Pa×s	479.43	Calculated Property
η	0.0002212	Pa×s	495.60	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[383.07; 538.55]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.49987e+01
Coefficient B			-4.41062e+03
Coefficient C			-8.32500e+01
Temperature range, min.			383.07
Temperature range, max.			538.55
Pvap	1.33	kPa	383.07	Calculated Property
Pvap	2.97	kPa	400.35	Calculated Property
Pvap	6.10	kPa	417.62	Calculated Property
Pvap	11.66	kPa	434.90	Calculated Property
Pvap	20.97	kPa	452.17	Calculated Property
Pvap	35.80	kPa	469.45	Calculated Property
Pvap	58.39	kPa	486.72	Calculated Property
Pvap	91.46	kPa	504.00	Calculated Property
Pvap	138.29	kPa	521.27	Calculated Property
Pvap	202.64	kPa	538.55	Calculated Property

Similar Compounds

Find more compounds similar to 1,4-Ditertiary butylbenzene.

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).
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Study and prediction of alkylbenzenes vapour pressures
• Thermodynamic properties of tert-butylbenzene and 1,4-di-tert-butylbenzene
• Thermochemistry of ionic liquid-catalysed reactions. Isomerisation and transalkylation of tert-alkyl-benzenes. Are these systems ideal?
• New aspects of relationship between the enthalpies of fusion of aromatic compounds at the melting temperatures and the enthalpies of solution in benzene at 298.15 K. Part I
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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