Benzene, 1-bromo-2-chloro- (CAS 694-80-4)

InChI

InChI=1S/C6H4BrCl/c7-5-3-1-2-4-6(5)8/h1-4H

InChI Key

QBELEDRHMPMKHP-UHFFFAOYSA-N

Formula

C6H4BrCl

SMILES

Clc1ccccc1Br

Molecular Weight¹

191.45

CAS

694-80-4

Other Names

1-Chloro-2-bromobenzene
1-bromo-2-chlorobenzene
2-Bromo-1-chlorobenzene
2-Chlorobromobenzene
2-bromochlorobenzene
o-Chlorobromobenzene
o-bromochlorobenzene

ω : Acentric Factor.
C_p,gas : Ideal gas heat capacity (J/mol×K).
C_p,liquid : Liquid phase 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_fusH : Enthalpy of fusion at a given temperature (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.
I : Polar retention indices.
Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
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.

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Physical Properties

Property	Value	Unit	Source
ω	0.2988		Relay (1.0) Calculated Property
Δ_fG°	104.81	kJ/mol	Joback Calculated Property
Δ_fH°_gas	86.85	kJ/mol	Relay (1.0) Calculated Property
Δ_fusH°	14.43	kJ/mol	Joback Calculated Property
Δ_vapH°	53.24	kJ/mol	Relay (1.0) Calculated Property
IE	8.89	eV	Relay (1.0) Calculated Property
log₁₀WS	[-3.19; -3.19]
log₁₀WS	-3.19		Aq. Solubility Prediction
log₁₀WS	-3.19		Estimated Solubility
logP_oct/wat	3.103		Crippen Calculated Property
McVol	101.380	ml/mol	McGowan Calculated Property
P_c	4782.59	kPa	Joback Calculated Property
I_np	[188.00; 1137.48]
I_np	1137.48		NIST
I_np	1111.54		NIST
I_np	1123.72		NIST
I_np	1097.60		NIST
I_np	1097.60		NIST
I_np	1105.74		NIST
I_np	1110.94		NIST
I_np	1116.38		NIST
I_np	1120.00		NIST
I_np	1111.00		NIST
I_np	1100.00		NIST
I_np	1094.00		NIST
I_np	Outlier 188.00		NIST
I_np	1097.60		NIST
I_np	1120.00		NIST
I_np	Outlier 188.00		NIST
I_np	1137.48		NIST
I	[1633.76; 1665.31]
I	1665.31		NIST
I	1653.05		NIST
I	1650.41		NIST
I	1633.76		NIST
T_boil	[468.00; 477.20]	K
T_boil	477.20	K	NIST
T_boil	468.00	K	NIST
T_c	721.31	K	Relay (1.0) Calculated Property
T_fus	[260.50; 261.00]	K
T_fus	260.50	K	Aq. Solubility Prediction
T_fus	261.00	K	NIST
T_fus	260.55 ± 0.20	K	NIST
T_fus	260.55 ± 0.20	K	NIST
V_c	0.369	m³/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
C_p,gas	[156.73; 197.26]	J/mol×K	[472.13; 716.48]

C_p,gas	156.73	J/mol×K	472.13	Joback Calculated Property
C_p,gas	164.99	J/mol×K	512.85	Joback Calculated Property
C_p,gas	172.59	J/mol×K	553.58	Joback Calculated Property
C_p,gas	179.58	J/mol×K	594.30	Joback Calculated Property
C_p,gas	185.99	J/mol×K	635.03	Joback Calculated Property
C_p,gas	191.87	J/mol×K	675.75	Joback Calculated Property
C_p,gas	197.26	J/mol×K	716.48	Joback Calculated Property
C_p,liquid	[172.25; 186.53]	J/mol×K	[283.15; 353.15]

C_p,liquid	172.25	J/mol×K	283.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	172.59	J/mol×K	285.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	172.94	J/mol×K	287.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	173.29	J/mol×K	289.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	173.65	J/mol×K	291.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	174.02	J/mol×K	293.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	174.39	J/mol×K	295.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	174.78	J/mol×K	297.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	176.90	J/mol×K	298.15	NIST
C_p,liquid	175.17	J/mol×K	299.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	175.56	J/mol×K	301.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	175.96	J/mol×K	303.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	176.36	J/mol×K	305.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	176.77	J/mol×K	307.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	177.19	J/mol×K	309.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	179.00	J/mol×K	310.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_p,liquid	177.61	J/mol×K	311.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	178.03	J/mol×K	313.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	178.45	J/mol×K	315.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	178.88	J/mol×K	317.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	179.31	J/mol×K	319.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	181.00	J/mol×K	320.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_p,liquid	179.74	J/mol×K	321.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	180.17	J/mol×K	323.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	180.60	J/mol×K	325.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	181.03	J/mol×K	327.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	181.47	J/mol×K	329.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	183.00	J/mol×K	330.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_p,liquid	181.90	J/mol×K	331.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	182.33	J/mol×K	333.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	182.77	J/mol×K	335.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	183.20	J/mol×K	337.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	183.62	J/mol×K	339.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	184.05	J/mol×K	341.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	184.47	J/mol×K	343.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	184.89	J/mol×K	345.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	185.31	J/mol×K	347.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	185.72	J/mol×K	349.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	186.13	J/mol×K	351.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
C_p,liquid	186.53	J/mol×K	353.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
η	[0.0003351; 0.0020482]	Pa×s	[286.04; 472.13]

η	0.0020482	Pa×s	286.04	Joback Calculated Property
η	0.0013070	Pa×s	317.06	Joback Calculated Property
η	0.0009035	Pa×s	348.07	Joback Calculated Property
η	0.0006635	Pa×s	379.09	Joback Calculated Property
η	0.0005105	Pa×s	410.10	Joback Calculated Property
η	0.0004076	Pa×s	441.12	Joback Calculated Property
η	0.0003351	Pa×s	472.13	Joback Calculated Property
Δ_fusH	[12.37; 12.37]	kJ/mol	[260.55; 260.60]
Δ_fusH	12.37	kJ/mol	260.55	NIST
Δ_fusH	12.37	kJ/mol	260.55	NIST
Δ_fusH	12.37	kJ/mol	260.60	NIST
Δ_fusS	[47.50; 47.50]	J/mol×K	[260.55; 260.55]
Δ_fusS	47.50	J/mol×K	260.55	NIST
Δ_fusS	47.50	J/mol×K	260.55	NIST

Similar Compounds

Find more compounds similar to Benzene, 1-bromo-2-chloro-.

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Chemical Properties of Benzene, 1-bromo-2-chloro- (CAS 694-80-4)

Physical Properties

Temperature Dependent Properties

Similar Compounds

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