Chemical Properties of Benzene, 1-bromo-4-phenoxy- (CAS 101-55-3)

InChI

InChI=1S/C12H9BrO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H

InChI Key

JDUYPUMQALQRCN-UHFFFAOYSA-N

Formula

C12H9BrO

SMILES

Brc1ccc(Oc2ccccc2)cc1

Molecular Weight¹

249.10

CAS

101-55-3

Other Names

• 1-Bromo-4-phenoxybenzene
• 4-Bromodiphenyl ether
• 4-Bromophenoxybenzene
• 4-Bromophenyl phenyl ether
• 4-Phenoxy-1-bromobenzene
• Diphenyl ether, 4-bromo-
• Ether, 4-bromophenyl phenyl
• Ether, p-bromophenyl phenyl
• NSC 5619
• Phenyl ether, 4-bromo-
• p-(Phenoxy)bromobenzene
• p-Bromodiphenyl ether
• p-Bromophenoxybenzene
• p-Bromophenyl phenyl ether
• p-Bromphenyl phenyl ether
• p-Phenoxyphenyl bromide

• 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).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• 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
ω	0.4800		Relay (1.0) Calculated Property
ΔfG°	174.67	kJ/mol	Joback Calculated Property
ΔfH°gas	77.40	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.00	kJ/mol	Joback Calculated Property
ΔvapH°	75.78	kJ/mol	Relay (1.0) Calculated Property
IE	8.00	eV	Relay (1.0) Calculated Property
log10WS	-5.16		Relay (1.0) Calculated Property
logPoct/wat	4.241		Crippen Calculated Property
McVol	155.790	ml/mol	McGowan Calculated Property
Pc	3581.35	kPa	Joback Calculated Property
Inp	[285.80; 1685.00]
Inp	1639.00		NIST
Inp	1661.70		NIST
Inp	1641.00		NIST
Inp	1685.00		NIST
Inp	1652.00		NIST
Inp	285.80		NIST
Inp	285.80		NIST
Ip	[2394.00; 2394.00]
Ip	2394.00		NIST
Ip	2394.00		NIST
Tboil	578.20	K	NIST
Tc	836.52	K	Relay (1.0) Calculated Property
Tfus	[291.51; 291.90]	K
Tfus	291.51	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	291.90 ± 0.02	K	NIST
Vc	0.555	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[177.48; 425.90]	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			-2.78400e+01
Coefficient B			9.01500e-01
Coefficient C			-5.84760e-04
Coefficient D			1.37000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	177.48	J/mol×K	273.00	Calculated Property
Cp,gas	223.97	J/mol×K	353.78	Calculated Property
Cp,gas	264.73	J/mol×K	434.56	Calculated Property
Cp,gas	300.19	J/mol×K	515.33	Calculated Property
Cp,gas	330.78	J/mol×K	596.11	Calculated Property
Cp,gas	356.94	J/mol×K	676.89	Calculated Property
Cp,gas	379.10	J/mol×K	757.67	Calculated Property
Cp,gas	397.69	J/mol×K	838.44	Calculated Property
Cp,gas	413.14	J/mol×K	919.22	Calculated Property
Cp,gas	425.90	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0049708; 0.0001711]	Pa×s	[291.70; 617.45]	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			-1.16901e+01
Coefficient B			1.86281e+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.			291.70
Temperature range, max.			617.45
η	0.0049708	Pa×s	291.70	Calculated Property
η	0.0024564	Pa×s	327.90	Calculated Property
η	0.0013965	Pa×s	364.09	Calculated Property
η	0.0008793	Pa×s	400.29	Calculated Property
η	0.0005978	Pa×s	436.48	Calculated Property
η	0.0004311	Pa×s	472.68	Calculated Property
η	0.0003257	Pa×s	508.87	Calculated Property
η	0.0002554	Pa×s	545.06	Calculated Property
η	0.0002065	Pa×s	581.26	Calculated Property
η	0.0001711	Pa×s	617.45	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1-bromo-4-phenoxy-.

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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