Chemical Properties of Benzene, 1-bromo-4-(1,1-dimethylethyl)- (CAS 3972-65-4)

InChI

InChI=1S/C10H13Br/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3

InChI Key

XHCAGOVGSDHHNP-UHFFFAOYSA-N

Formula

C10H13Br

SMILES

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

Molecular Weight¹

213.11

CAS

3972-65-4

Other Names

• 1-Bromo-4-(1,1-dimethylethyl)benzene
• 1-Bromo-4-t-butylbenzene
• 1-Bromo-4-tert-butylbenzene
• 1-tert-Butyl-4-Bromobenzene
• 4-Bromo-t-butylbenzene
• 4-Bromo-tert-butylbenzene
• 4-t-Butylbromobenzene
• 4-tert-Butyl-1-bromobenzene
• 4-tert-Butylbromobenzene
• 4-tert-Butylphenyl Bromide
• Benzene, 1-bromo-4-tert-butyl-
• NSC 43038
• p-Bromo-t-butylbenzene
• p-Bromo-tert-butylbenzene
• p-tert-Butylbromobenzene

• 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).
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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
ΔfG°	153.26	kJ/mol	Joback Calculated Property
ΔfH°gas	-7.09	kJ/mol	Joback Calculated Property
ΔfusH°	13.18	kJ/mol	Joback Calculated Property
ΔvapH°	45.93	kJ/mol	Joback Calculated Property
IE	[8.48; 8.68]	eV
IE	8.50 ± 0.02	eV	NIST
IE	8.48	eV	NIST
IE	8.68	eV	NIST
log10WS	-3.95		Crippen Calculated Property
logPoct/wat	3.747		Crippen Calculated Property
McVol	145.500	ml/mol	McGowan Calculated Property
Pc	3177.55	kPa	Joback Calculated Property
Tboil	504.00 ± 5.00	K	NIST
Tc	759.79	K	Joback Calculated Property
Tfus	303.62	K	Joback Calculated Property
Vc	0.538	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[301.75; 376.13]	J/mol×K	[522.79; 759.79]
Cp,gas	301.75	J/mol×K	522.79	Joback Calculated Property
Cp,gas	316.73	J/mol×K	562.29	Joback Calculated Property
Cp,gas	330.58	J/mol×K	601.79	Joback Calculated Property
Cp,gas	343.36	J/mol×K	641.29	Joback Calculated Property
Cp,gas	355.16	J/mol×K	680.79	Joback Calculated Property
Cp,gas	366.06	J/mol×K	720.29	Joback Calculated Property
Cp,gas	376.13	J/mol×K	759.79	Joback Calculated Property
η	[0.0002372; 0.0026932]	Pa×s	[303.62; 522.79]
η	0.0026932	Pa×s	303.62	Joback Calculated Property
η	0.0014454	Pa×s	340.15	Joback Calculated Property
η	0.0008753	Pa×s	376.68	Joback Calculated Property
η	0.0005792	Pa×s	413.20	Joback Calculated Property
η	0.0004098	Pa×s	449.73	Joback Calculated Property
η	0.0003055	Pa×s	486.26	Joback Calculated Property
η	0.0002372	Pa×s	522.79	Joback Calculated Property

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[353.70; 376.20]	K	[0.30; 1.30]
Tboilr	353.70	K	0.30	NIST
Tboilr	376.20	K	1.30	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[372.72; 536.85]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.42272e+01
Coefficient B			-4.06027e+03
Coefficient C			-8.14430e+01
Temperature range, min.			372.72
Temperature range, max.			536.85
Pvap	1.33	kPa	372.72	Calculated Property
Pvap	3.03	kPa	390.96	Calculated Property
Pvap	6.29	kPa	409.19	Calculated Property
Pvap	12.08	kPa	427.43	Calculated Property
Pvap	21.75	kPa	445.67	Calculated Property
Pvap	37.00	kPa	463.90	Calculated Property
Pvap	59.99	kPa	482.14	Calculated Property
Pvap	93.24	kPa	500.38	Calculated Property
Pvap	139.70	kPa	518.61	Calculated Property
Pvap	202.64	kPa	536.85	Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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