Chemical Properties of 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.

Physical Properties

Property	Value	Unit	Source
ω	0.2988		Relay (1.0) Calculated Property
ΔfG°	104.81	kJ/mol	Joback Calculated Property
ΔfH°gas	86.85	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.43	kJ/mol	Joback Calculated Property
ΔvapH°	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
logPoct/wat	3.103		Crippen Calculated Property
McVol	101.380	ml/mol	McGowan Calculated Property
Pc	4782.59	kPa	Joback Calculated Property
Inp	[188.00; 1137.48]
Inp	1137.48		NIST
Inp	1111.54		NIST
Inp	1123.72		NIST
Inp	1097.60		NIST
Inp	1097.60		NIST
Inp	1105.74		NIST
Inp	1110.94		NIST
Inp	1116.38		NIST
Inp	1120.00		NIST
Inp	1111.00		NIST
Inp	1100.00		NIST
Inp	1094.00		NIST
Inp	Outlier 188.00		NIST
Inp	1097.60		NIST
Inp	1120.00		NIST
Inp	Outlier 188.00		NIST
Inp	1137.48		NIST
I	[1633.76; 1665.31]
I	1665.31		NIST
I	1653.05		NIST
I	1650.41		NIST
I	1633.76		NIST
Tboil	[468.00; 477.20]	K
Tboil	477.20	K	NIST
Tboil	468.00	K	NIST
Tc	721.31	K	Relay (1.0) Calculated Property
Tfus	[260.50; 261.00]	K
Tfus	260.50	K	Aq. Solubility Prediction
Tfus	261.00	K	NIST
Tfus	260.55 ± 0.20	K	NIST
Tfus	260.55 ± 0.20	K	NIST
Vc	0.369	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[172.25; 186.53]	J/mol×K	[283.15; 353.15]
Cp,liquid	172.25	J/mol×K	283.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	172.59	J/mol×K	285.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	172.94	J/mol×K	287.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	173.29	J/mol×K	289.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	173.65	J/mol×K	291.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	174.02	J/mol×K	293.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	174.39	J/mol×K	295.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	174.78	J/mol×K	297.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	176.90	J/mol×K	298.15	NIST
Cp,liquid	175.17	J/mol×K	299.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	175.56	J/mol×K	301.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	175.96	J/mol×K	303.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	176.36	J/mol×K	305.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	176.77	J/mol×K	307.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	177.19	J/mol×K	309.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,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
Cp,liquid	177.61	J/mol×K	311.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	178.03	J/mol×K	313.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	178.45	J/mol×K	315.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	178.88	J/mol×K	317.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	179.31	J/mol×K	319.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,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
Cp,liquid	179.74	J/mol×K	321.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	180.17	J/mol×K	323.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	180.60	J/mol×K	325.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	181.03	J/mol×K	327.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	181.47	J/mol×K	329.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,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
Cp,liquid	181.90	J/mol×K	331.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	182.33	J/mol×K	333.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	182.77	J/mol×K	335.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	183.20	J/mol×K	337.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	183.62	J/mol×K	339.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	184.05	J/mol×K	341.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	184.47	J/mol×K	343.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	184.89	J/mol×K	345.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	185.31	J/mol×K	347.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	185.72	J/mol×K	349.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	186.13	J/mol×K	351.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
Cp,liquid	186.53	J/mol×K	353.15	Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
ΔfusH	[12.37; 12.37]	kJ/mol	[260.55; 260.60]
ΔfusH	12.37	kJ/mol	260.55	NIST
ΔfusH	12.37	kJ/mol	260.55	NIST
ΔfusH	12.37	kJ/mol	260.60	NIST
ΔfusS	[47.50; 47.50]	J/mol×K	[260.55; 260.55]
ΔfusS	47.50	J/mol×K	260.55	NIST
ΔfusS	47.50	J/mol×K	260.55	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[105.45; 224.65]	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			-1.09000e+00
Coefficient B			4.80400e-01
Coefficient C			-3.58560e-04
Coefficient D			1.03900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	105.45	J/mol×K	273.00	Calculated Property
Cp,gas	128.59	J/mol×K	353.78	Calculated Property
Cp,gas	148.49	J/mol×K	434.56	Calculated Property
Cp,gas	165.47	J/mol×K	515.33	Calculated Property
Cp,gas	179.88	J/mol×K	596.11	Calculated Property
Cp,gas	192.03	J/mol×K	676.89	Calculated Property
Cp,gas	202.25	J/mol×K	757.67	Calculated Property
Cp,gas	210.88	J/mol×K	838.44	Calculated Property
Cp,gas	218.23	J/mol×K	919.22	Calculated Property
Cp,gas	224.65	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0032038; 0.0002847]	Pa×s	[260.65; 501.54]	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			-1.07833e+01
Coefficient B			1.31366e+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.			260.65
Temperature range, max.			501.54
η	0.0032038	Pa×s	260.65	Calculated Property
η	0.0020037	Pa×s	287.42	Calculated Property
η	0.0013575	Pa×s	314.18	Calculated Property
η	0.0009777	Pa×s	340.95	Calculated Property
η	0.0007386	Pa×s	367.71	Calculated Property
η	0.0005796	Pa×s	394.48	Calculated Property
η	0.0004691	Pa×s	421.24	Calculated Property
η	0.0003893	Pa×s	448.01	Calculated Property
η	0.0003300	Pa×s	474.77	Calculated Property
η	0.0002847	Pa×s	501.54	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• 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

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