Chemical Properties of 4-tert-Butyltoluene (CAS 98-51-1)

InChI

InChI=1S/C11H16/c1-9-5-7-10(8-6-9)11(2,3)4/h5-8H,1-4H3

InChI Key

QCWXDVFBZVHKLV-UHFFFAOYSA-N

Formula

C11H16

SMILES

Cc1ccc(C(C)(C)C)cc1

Molecular Weight¹

148.24

CAS

98-51-1

Other Names

• 1-(1,1-Dimethylethyl)-4-methyl-benzene
• 1-(1,1-dimethylethyl)-4-methylbenzene
• 1-Methyl-4-tert-butylbenzene
• 1-methyl-4-(1,1-dimethylethyl)benzene
• 1-tert-butyl-4-methylbenzene
• 4-Methyl-tert-butylbenzene
• 4-t-Butyltoluene
• 4-tert-Butyl-1-Methylbenzene
• Benzene, 1-methyl-4-tert-butyl-
• NSC 6589
• TBT
• Toluene, p-tert-butyl-
• benzene, 1-(1,1-dimethylethyl)-4-methyl-
• p-Methyl-tert-butylbenzene
• p-t-Butyl toluene
• p-tert-Butyltoluene

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : 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).
• 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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• 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	0.3395		Relay (1.0) Calculated Property
ΔfG°	147.36	kJ/mol	Joback Calculated Property
ΔfH°gas	-57.00 ± 2.00	kJ/mol	NIST
ΔfusH°	10.48	kJ/mol	Joback Calculated Property
ΔvapH°	[52.20; 52.20]	kJ/mol
ΔvapH°	52.20 ± 0.10	kJ/mol	NIST
ΔvapH°	52.20 ± 0.60	kJ/mol	NIST
IE	[8.12; 8.31]	eV
IE	8.28 ± 0.02	eV	NIST
IE	8.12	eV	NIST
IE	8.31	eV	NIST
log10WS	-4.49		Relay (1.0) Calculated Property
logPoct/wat	3.293		Crippen Calculated Property
McVol	142.090	ml/mol	McGowan Calculated Property
Pc	2659.77	kPa	Joback Calculated Property
Inp	[1066.00; 1101.00]
Inp	1072.00		NIST
Inp	1072.00		NIST
Inp	1085.00		NIST
Inp	1091.00		NIST
Inp	1097.00		NIST
Inp	1072.30		NIST
Inp	1074.70		NIST
Inp	1084.60		NIST
Inp	1091.30		NIST
Inp	1097.30		NIST
Inp	1072.30		NIST
Inp	1074.70		NIST
Inp	1069.11		NIST
Inp	1072.20		NIST
Inp	1075.60		NIST
Inp	1076.00		NIST
Inp	1097.00		NIST
Inp	1091.95		NIST
Inp	1072.50		NIST
Inp	1101.00		NIST
Inp	1079.50		NIST
Inp	1079.00		NIST
Inp	1073.37		NIST
Inp	1077.11		NIST
Inp	1079.53		NIST
Inp	1089.21		NIST
Inp	1093.17		NIST
Inp	1095.91		NIST
Inp	1076.00		NIST
Inp	1091.00		NIST
Inp	1087.00		NIST
Inp	1066.00		NIST
Inp	1088.00		NIST
Inp	1094.00		NIST
Inp	1081.00		NIST
Inp	1091.00		NIST
Inp	1092.00		NIST
Inp	1078.00		NIST
Inp	1076.00		NIST
Inp	1092.00		NIST
Inp	1072.00		NIST
Inp	1072.30		NIST
Inp	1076.00		NIST
I	[1304.90; 1379.00]
I	1304.90		NIST
I	1355.10		NIST
I	1341.00		NIST
I	1341.00		NIST
I	1353.00		NIST
I	1365.00		NIST
I	1379.00		NIST
I	1329.00		NIST
I	1305.00		NIST
I	1305.00		NIST
I	1355.00		NIST
Tboil	[461.00; 466.20]	K
Tboil	463.70	K	NIST
Tboil	466.20	K	NIST
Tboil	466.00	K	NIST
Tboil	465.90 ± 0.50	K	NIST
Tboil	465.90 ± 0.20	K	NIST
Tboil	465.90 ± 0.20	K	NIST
Tboil	462.00 ± 3.00	K	NIST
Tboil	463.00 ± 4.00	K	NIST
Tboil	464.00 ± 5.00	K	NIST
Tboil	466.00 ± 4.00	K	NIST
Tboil	461.00 ± 6.00	K	NIST
Tboil	463.00 ± 3.00	K	NIST
Tc	669.02	K	Relay (1.0) Calculated Property
Tfus	[220.60; 230.66]	K
Tfus	220.60 ± 0.03	K	NIST
Tfus	220.61 ± 0.03	K	NIST
Tfus	220.63 ± 0.02	K	NIST
Tfus	220.60 ± 0.07	K	NIST
Tfus	220.61 ± 0.05	K	NIST
Tfus	220.63 ± 0.04	K	NIST
Tfus	220.66 ± 0.10	K	NIST
Tfus	Outlier 230.66 ± 0.15	K	NIST
Vc	0.524	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[49.10; 52.30]	kJ/mol	[296.50; 403.50]
ΔvapH	52.30 ± 0.50	kJ/mol	296.50	NIST
ΔvapH	49.10	kJ/mol	403.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[182.67; 466.73]	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			-5.11900e+01
Coefficient B			1.03628e+00
Coefficient C			-7.10560e-04
Coefficient D			1.92200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	182.67	J/mol×K	273.00	Calculated Property
Cp,gas	235.00	J/mol×K	353.78	Calculated Property
Cp,gas	280.72	J/mol×K	434.56	Calculated Property
Cp,gas	320.44	J/mol×K	515.33	Calculated Property
Cp,gas	354.76	J/mol×K	596.11	Calculated Property
Cp,gas	384.30	J/mol×K	676.89	Calculated Property
Cp,gas	409.66	J/mol×K	757.67	Calculated Property
Cp,gas	431.44	J/mol×K	838.44	Calculated Property
Cp,gas	450.26	J/mol×K	919.22	Calculated Property
Cp,gas	466.73	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0096116; 0.0001958]	Pa×s	[220.62; 487.62]	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			-1.17561e+01
Coefficient B			1.56890e+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.			220.62
Temperature range, max.			487.62
η	0.0096116	Pa×s	220.62	Calculated Property
η	0.0041374	Pa×s	250.29	Calculated Property
η	0.0021293	Pa×s	279.95	Calculated Property
η	0.0012446	Pa×s	309.62	Calculated Property
η	0.0007991	Pa×s	339.29	Calculated Property
η	0.0005510	Pa×s	368.95	Calculated Property
η	0.0004015	Pa×s	398.62	Calculated Property
η	0.0003057	Pa×s	428.29	Calculated Property
η	0.0002411	Pa×s	457.95	Calculated Property
η	0.0001958	Pa×s	487.62	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[341.66; 497.32]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.39787e+01
Coefficient B			-3.67669e+03
Coefficient C			-7.31190e+01
Temperature range, min.			341.66
Temperature range, max.			497.32
Pvap	1.33	kPa	341.66	Calculated Property
Pvap	3.05	kPa	358.96	Calculated Property
Pvap	6.36	kPa	376.25	Calculated Property
Pvap	12.24	kPa	393.55	Calculated Property
Pvap	22.02	kPa	410.84	Calculated Property
Pvap	37.43	kPa	428.14	Calculated Property
Pvap	60.55	kPa	445.43	Calculated Property
Pvap	93.87	kPa	462.73	Calculated Property
Pvap	140.19	kPa	480.02	Calculated Property
Pvap	202.64	kPa	497.32	Calculated Property

Similar Compounds

Find more compounds similar to 4-tert-Butyltoluene.

Mixtures

• 4-tert-Butyltoluene + Benzoic acid, p-tert-butyl-
• 4-tert-Butyltoluene + Benzoic acid, p-tert-butyl- + Acetic acid

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Measurement and Modeling of Solid Liquid Equilibrium of para-tert-Butylbenzoic Acid in Acetic Acid/Methanol + Water and Acetic Acid + para-tert-Butyltoluene Binary Systems at Various Temperatures
• Measurement and Modeling of Solubility of para-tert-Butylbenzoic Acid in Pure and Mixed Organic Solvents at Different Temperatures
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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