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,gas	[171.21; 208.75]	J/mol×K	[527.84; 804.63]
Cp,gas	171.21	J/mol×K	527.84	Joback Calculated Property
Cp,gas	179.20	J/mol×K	573.97	Joback Calculated Property
Cp,gas	186.38	J/mol×K	620.10	Joback Calculated Property
Cp,gas	192.86	J/mol×K	666.23	Joback Calculated Property
Cp,gas	198.69	J/mol×K	712.37	Joback Calculated Property
Cp,gas	203.96	J/mol×K	758.50	Joback Calculated Property
Cp,gas	208.75	J/mol×K	804.63	Joback Calculated Property
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
η	[0.0003473; 0.0023919]	Pa×s	[314.18; 527.84]
η	0.0023919	Pa×s	314.18	Joback Calculated Property
η	0.0014722	Pa×s	349.79	Joback Calculated Property
η	0.0009912	Pa×s	385.40	Joback Calculated Property
η	0.0007135	Pa×s	421.01	Joback Calculated Property
η	0.0005406	Pa×s	456.62	Joback Calculated Property
η	0.0004264	Pa×s	492.23	Joback Calculated Property
η	0.0003473	Pa×s	527.84	Joback Calculated Property
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

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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