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

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3409		Relay (1.0) Calculated Property
ΔfH°gas	-10.88	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.18	kJ/mol	Joback Calculated Property
ΔvapH°	58.69	kJ/mol	Relay (1.0) 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	-5.12		Relay (1.0) 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	717.36	K	Relay (1.0) Calculated Property
Tfus	289.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

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.

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
Cp,gas	[175.44; 424.21]	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			-4.20900e+01
Coefficient B			9.79460e-01
Coefficient C			-7.27560e-04
Coefficient D			2.14400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	175.44	J/mol×K	273.00	Calculated Property
Cp,gas	222.85	J/mol×K	353.78	Calculated Property
Cp,gas	263.74	J/mol×K	434.56	Calculated Property
Cp,gas	298.78	J/mol×K	515.33	Calculated Property
Cp,gas	328.66	J/mol×K	596.11	Calculated Property
Cp,gas	354.04	J/mol×K	676.89	Calculated Property
Cp,gas	375.60	J/mol×K	757.67	Calculated Property
Cp,gas	394.04	J/mol×K	838.44	Calculated Property
Cp,gas	410.01	J/mol×K	919.22	Calculated Property
Cp,gas	424.21	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0035993; 0.0002237]	Pa×s	[289.15; 532.06]	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			-1.17122e+01
Coefficient B			1.75952e+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.			289.15
Temperature range, max.			532.06
η	0.0035993	Pa×s	289.15	Calculated Property
η	0.0021409	Pa×s	316.14	Calculated Property
η	0.0013819	Pa×s	343.13	Calculated Property
η	0.0009508	Pa×s	370.12	Calculated Property
η	0.0006883	Pa×s	397.11	Calculated Property
η	0.0005192	Pa×s	424.10	Calculated Property
η	0.0004050	Pa×s	451.09	Calculated Property
η	0.0003250	Pa×s	478.08	Calculated Property
η	0.0002670	Pa×s	505.07	Calculated Property
η	0.0002237	Pa×s	532.06	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[372.72; 536.85]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
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

• 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
• The Yaws Handbook of Vapor Pressure

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