Chemical Properties of Benzene, 1-(1,1-dimethylethyl)-4-methoxy- (CAS 5396-38-3)

InChI

InChI=1S/C11H16O/c1-11(2,3)9-5-7-10(12-4)8-6-9/h5-8H,1-4H3

InChI Key

MCUPBIBNSTXCPQ-UHFFFAOYSA-N

Formula

C11H16O

SMILES

COc1ccc(C(C)(C)C)cc1

Molecular Weight¹

164.24

CAS

5396-38-3

Other Names

• 4-tert-Butylanisole
• 4-tert-Butylphenyl methyl ether
• Anisole, p-tert-butyl-
• Benzene, 1-methoxy-4-t-butyl
• p-Methoxy-tert-butylbenzene
• p-tert-Butylanisole

• 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_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).
• I_np : Non-polar retention indices.
• 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	0.4278		Relay (1.0) Calculated Property
ΔfH°gas	-173.58	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.67	kJ/mol	Joback Calculated Property
ΔvapH°	60.10	kJ/mol	Relay (1.0) Calculated Property
IE	7.77 ± 0.02	eV	NIST
log10WS	-4.10		Relay (1.0) Calculated Property
logPoct/wat	2.993		Crippen Calculated Property
McVol	147.960	ml/mol	McGowan Calculated Property
Pc	2613.74	kPa	Joback Calculated Property
Inp	1218.00		NIST
Tboil	496.40 ± 0.50	K	NIST
Tc	700.22	K	Relay (1.0) Calculated Property
Tfus	[291.15; 292.29]	K
Tfus	291.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	292.29 ± 0.20	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[198.07; 485.23]	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			-2.56900e+01
Coefficient B			9.73080e-01
Coefficient C			-5.99560e-04
Coefficient D			1.37400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	198.07	J/mol×K	273.00	Calculated Property
Cp,gas	249.61	J/mol×K	353.78	Calculated Property
Cp,gas	295.22	J/mol×K	434.56	Calculated Property
Cp,gas	335.35	J/mol×K	515.33	Calculated Property
Cp,gas	370.43	J/mol×K	596.11	Calculated Property
Cp,gas	400.88	J/mol×K	676.89	Calculated Property
Cp,gas	427.16	J/mol×K	757.67	Calculated Property
Cp,gas	449.69	J/mol×K	838.44	Calculated Property
Cp,gas	468.90	J/mol×K	919.22	Calculated Property
Cp,gas	485.23	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0019440; 0.0001716]	Pa×s	[291.72; 501.85]	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			-1.20396e+01
Coefficient B			1.69099e+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.			291.72
Temperature range, max.			501.85
η	0.0019440	Pa×s	291.72	Calculated Property
η	0.0012652	Pa×s	315.07	Calculated Property
η	0.0008736	Pa×s	338.42	Calculated Property
η	0.0006328	Pa×s	361.76	Calculated Property
η	0.0004767	Pa×s	385.11	Calculated Property
η	0.0003709	Pa×s	408.46	Calculated Property
η	0.0002965	Pa×s	431.81	Calculated Property
η	0.0002425	Pa×s	455.16	Calculated Property
η	0.0002023	Pa×s	478.50	Calculated Property
η	0.0001716	Pa×s	501.85	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1-(1,1-dimethylethyl)-4-methoxy-.

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
• Joback Method
• McGowan Method
• NIST Webbook

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