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

282.90

CAS

591-18-4

Other Names

• m-Bromoiodobenzene
• 1-Bromo-3-iodobenzene
• 3-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_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).
• 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
ΔfG°	174.86	kJ/mol	Joback Calculated Property
ΔfH°gas	161.09	kJ/mol	Joback Calculated Property
ΔfusH°	14.64	kJ/mol	Joback Calculated Property
ΔvapH°	47.70	kJ/mol	Joback Calculated Property
log10WS	-3.78		Crippen 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	527.64	K	Joback Calculated Property
Tc	804.32	K	Joback Calculated Property
Tfus	[263.85; 264.00]	K
Tfus	264.00 ± 1.50	K	NIST
Tfus	263.85 ± 0.50	K	NIST
Vc	0.413	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[171.17; 208.72]	J/mol×K	[527.64; 804.32]
Cp,gas	171.17	J/mol×K	527.64	Joback Calculated Property
Cp,gas	179.16	J/mol×K	573.75	Joback Calculated Property
Cp,gas	186.35	J/mol×K	619.87	Joback Calculated Property
Cp,gas	192.82	J/mol×K	665.98	Joback Calculated Property
Cp,gas	198.65	J/mol×K	712.10	Joback Calculated Property
Cp,gas	203.93	J/mol×K	758.21	Joback Calculated Property
Cp,gas	208.72	J/mol×K	804.32	Joback Calculated Property
Cp,liquid	183.10	J/mol×K	298.15	NIST
η	[0.0003477; 0.0023919]	Pa×s	[314.18; 527.64]
η	0.0023919	Pa×s	314.18	Joback Calculated Property
η	0.0014728	Pa×s	349.76	Joback Calculated Property
η	0.0009918	Pa×s	385.33	Joback Calculated Property
η	0.0007141	Pa×s	420.91	Joback Calculated Property
η	0.0005411	Pa×s	456.49	Joback Calculated Property
η	0.0004269	Pa×s	492.06	Joback Calculated Property
η	0.0003477	Pa×s	527.64	Joback Calculated Property
ΔfusH	[12.16; 12.19]	kJ/mol	[263.85; 282.50]
ΔfusH	12.19	kJ/mol	263.85	NIST
ΔfusH	12.16	kJ/mol	282.50	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

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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