Chemical Properties of Benzonitrile, 2-bromo-

InChI

InChI=1S/C7H4BrN/c8-7-4-2-1-3-6(7)5-9/h1-4H

InChI Key

AFMPMSCZPVNPEM-UHFFFAOYSA-N

Formula

C7H4BrN

SMILES

N#Cc1ccccc1Br

Molecular Weight¹

182.02

Other Names

• 1-Bromo-2-cyanobenzene
• 2-bromobenzonitrile
• 2-cyanobromobenzene
• Benzonitrile, o-bromo-
• o-bromobenzonitrile
• o-bromocyanobenzene

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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).
• 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	238.86	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.33	kJ/mol	Joback Calculated Property
IE	9.64	eV	Relay (1.0) Calculated Property
log10WS	-2.81		Relay (1.0) Calculated Property
logPoct/wat	2.321		Crippen Calculated Property
McVol	104.610	ml/mol	McGowan Calculated Property
Tboil	525.20	K	NIST
Tfus	[327.10; 329.00]	K
Tfus	327.10	K	Thermodynamic and aromaticity studies for the assessment of the halogen...cyano interactions on Iodobenzonitrile
Tfus	329.00	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, 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.

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[525.00; 525.20]	K	[101.00; 101.00]
Tboilr	525.20	K	101.00	NIST
Tboilr	525.00 ± 1.00	K	101.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[114.64; 244.45]	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			2.11000e+00
Coefficient B			5.03400e-01
Coefficient C			-3.61560e-04
Coefficient D			1.00500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	114.64	J/mol×K	273.00	Calculated Property
Cp,gas	139.40	J/mol×K	353.78	Calculated Property
Cp,gas	160.84	J/mol×K	434.56	Calculated Property
Cp,gas	179.26	J/mol×K	515.33	Calculated Property
Cp,gas	195.00	J/mol×K	596.11	Calculated Property
Cp,gas	208.37	J/mol×K	676.89	Calculated Property
Cp,gas	219.67	J/mol×K	757.67	Calculated Property
Cp,gas	229.25	J/mol×K	838.44	Calculated Property
Cp,gas	237.40	J/mol×K	919.22	Calculated Property
Cp,gas	244.45	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzonitrile, 2-bromo-.

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
• Thermodynamic and aromaticity studies for the assessment of the halogen...cyano interactions on Iodobenzonitrile
• Joback Method
• McGowan Method
• NIST Webbook

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