Chemical Properties of Benzene, 1-bromo-2-iodo- (CAS 583-55-1)

InChI

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

InChI Key

OIRHKGBNGGSCGS-UHFFFAOYSA-N

Formula

C6H4BrI

SMILES

Brc1ccccc1I

Molecular Weight¹

282.90

CAS

583-55-1

Other Names

• 1-Bromo-2-iodobenzene
• 2-Bromoiodobenzene
• o-Bromoiodobenzene

• 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_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).
• I_np : Non-polar retention indices.
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	214.02	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.64	kJ/mol	Joback Calculated Property
ΔvapH°	59.49	kJ/mol	Relay (1.0) Calculated Property
IE	8.60	eV	Relay (1.0) Calculated Property
log10WS	-4.05		Relay (1.0) Calculated Property
logPoct/wat	3.054		Crippen Calculated Property
McVol	114.960	ml/mol	McGowan Calculated Property
Inp	[1300.00; 1300.00]
Inp	1300.00		NIST
Inp	1300.00		NIST
Tboil	522.51	K	Relay (1.0) Calculated Property
Tfus	[275.25; 275.25]	K
Tfus	275.25 ± 0.50	K	NIST
Tfus	275.25 ± 0.50	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[179.90; 190.00]	J/mol×K	[290.00; 330.00]
Cp,liquid	184.00	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	185.00	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	179.90	J/mol×K	298.15	NIST
Cp,liquid	185.00	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	187.00	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	188.00	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	190.00	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	[14.42; 14.44]	kJ/mol	[275.25; 294.20]
ΔfusH	14.44	kJ/mol	275.25	NIST
ΔfusH	14.44	kJ/mol	275.25	NIST
ΔfusH	14.42	kJ/mol	294.20	NIST
ΔfusS	[52.50; 52.50]	J/mol×K	[275.25; 275.25]
ΔfusS	52.50	J/mol×K	275.25	NIST
ΔfusS	52.50	J/mol×K	275.25	NIST

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[393.00; 530.20]	K	[2.00; 101.00]
Tboilr	393.70	K	2.00	NIST
Tboilr	393.00	K	2.00	NIST
Tboilr	530.20	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	[0.0046942; 0.0002906]	Pa×s	[275.25; 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.			275.25
Temperature range, max.			563.24
η	0.0046942	Pa×s	275.25	Calculated Property
η	0.0026634	Pa×s	307.25	Calculated Property
η	0.0016817	Pa×s	339.25	Calculated Property
η	0.0011494	Pa×s	371.25	Calculated Property
η	0.0008345	Pa×s	403.25	Calculated Property
η	0.0006351	Pa×s	435.24	Calculated Property
η	0.0005018	Pa×s	467.24	Calculated Property
η	0.0004086	Pa×s	499.24	Calculated Property
η	0.0003410	Pa×s	531.24	Calculated Property
η	0.0002906	Pa×s	563.24	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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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