Chemical Properties of Benzene, 1-bromo-3-iodo- (CAS 591-18-4)

InChI

InChI=1S/C6H4BrI/c7-5-2-1-3-6(8)4-5/h1-4H

InChI Key

CTPUUDQIXKUAMO-UHFFFAOYSA-N

Formula

C6H4BrI

SMILES

Brc1cccc(I)c1

Molecular Weight¹

282.91

CAS

591-18-4

Other Names

• 1-Bromo-3-iodobenzene
• 3-Bromoiodobenzene
• m-Bromoiodobenzene

• 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).
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• 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	0.2977		Relay (1.0) Calculated Property
ΔfG°	174.86	kJ/mol	Joback Calculated Property
ΔfH°gas	203.27	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.64	kJ/mol	Joback Calculated Property
ΔvapH°	57.27	kJ/mol	Relay (1.0) Calculated Property
IE	8.70	eV	Relay (1.0) Calculated Property
log10WS	-4.18		Relay (1.0) Calculated Property
logPoct/wat	3.054		Crippen Calculated Property
McVol	114.960	ml/mol	McGowan Calculated Property
Pc	4883.38	kPa	Joback Calculated Property
Tboil	517.50	K	Relay (1.0) Calculated Property
Tc	769.37	K	Relay (1.0) Calculated Property
Tfus	[263.85; 264.00]	K
Tfus	264.00 ± 1.50	K	NIST
Tfus	263.85 ± 0.50	K	NIST
Tfus	263.85 ± 0.50	K	NIST
Vc	0.392	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[182.00; 188.00]	J/mol×K	[290.00; 330.00]
Cp,liquid	182.00	J/mol×K	290.00	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	183.00	J/mol×K	298.15	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	183.10	J/mol×K	298.15	NIST
Cp,liquid	183.00	J/mol×K	300.00	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	185.00	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	187.00	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	188.00	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
ΔfusH	[12.16; 12.19]	kJ/mol	[263.85; 282.50]
ΔfusH	12.19	kJ/mol	263.85	NIST
ΔfusH	12.19	kJ/mol	263.85	NIST
ΔfusH	12.16	kJ/mol	282.50	NIST
ΔfusS	[46.20; 46.20]	J/mol×K	[263.85; 263.85]
ΔfusS	46.20	J/mol×K	263.85	NIST
ΔfusS	46.20	J/mol×K	263.85	NIST

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[393.00; 525.20]	K	[2.40; 101.00]
Tboilr	393.20	K	2.40	NIST
Tboilr	393.00	K	2.40	NIST
Tboilr	525.20	K	101.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[109.12; 225.55]	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			-2.29000e+00
Coefficient B			5.12600e-01
Coefficient C			-4.19560e-04
Coefficient D			1.34800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	109.12	J/mol×K	273.00	Calculated Property
Cp,gas	132.51	J/mol×K	353.78	Calculated Property
Cp,gas	152.30	J/mol×K	434.56	Calculated Property
Cp,gas	168.90	J/mol×K	515.33	Calculated Property
Cp,gas	182.74	J/mol×K	596.11	Calculated Property
Cp,gas	194.26	J/mol×K	676.89	Calculated Property
Cp,gas	203.87	J/mol×K	757.67	Calculated Property
Cp,gas	212.00	J/mol×K	838.44	Calculated Property
Cp,gas	219.09	J/mol×K	919.22	Calculated Property
Cp,gas	225.55	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0059320; 0.0002906]	Pa×s	[263.90; 563.24]	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			-1.08029e+01
Coefficient B			1.49776e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			263.90
Temperature range, max.			563.24
η	0.0059320	Pa×s	263.90	Calculated Property
η	0.0031428	Pa×s	297.16	Calculated Property
η	0.0018923	Pa×s	330.42	Calculated Property
η	0.0012501	Pa×s	363.68	Calculated Property
η	0.0008853	Pa×s	396.94	Calculated Property
η	0.0006613	Pa×s	430.20	Calculated Property
η	0.0005151	Pa×s	463.46	Calculated Property
η	0.0004149	Pa×s	496.72	Calculated Property
η	0.0003433	Pa×s	529.98	Calculated Property
η	0.0002906	Pa×s	563.24	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1-bromo-3-iodo-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback 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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