Chemical Properties of Benzonitrile, 3-bromo- (CAS 6952-59-6)

InChI

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

InChI Key

STXAVEHFKAXGOX-UHFFFAOYSA-N

Formula

C7H4BrN

SMILES

N#Cc1cccc(Br)c1

Molecular Weight¹

182.02

CAS

6952-59-6

Other Names

• 1-Bromo-3-cyanobenzene
• 3-Bromobenzoic acid nitrile
• 3-bromobenzonitrile
• 3-cyanophenyl bromide
• Benzonitrile, m-bromo-
• NSC 59731
• m-bromobenzonitrile

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3865		Relay (1.0) Calculated Property
ΔfG°	258.34	kJ/mol	Joback Calculated Property
ΔfH°gas	240.79	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.33	kJ/mol	Joback Calculated Property
ΔvapH°	63.86	kJ/mol	Relay (1.0) Calculated Property
IE	9.75	eV	Relay (1.0) Calculated Property
log10WS	-2.82		Relay (1.0) Calculated Property
logPoct/wat	2.321		Crippen Calculated Property
McVol	104.610	ml/mol	McGowan Calculated Property
Pc	4271.86	kPa	Joback Calculated Property
Tboil	[498.00; 498.20]	K
Tboil	498.20	K	NIST
Tboil	498.00	K	NIST
Tc	771.96	K	Relay (1.0) Calculated Property
Tfus	[311.50; 312.65]	K
Tfus	312.65	K	Thermodynamic and aromaticity studies for the assessment of the halogen...cyano interactions on Iodobenzonitrile
Tfus	311.50 ± 0.50	K	NIST

Cheméo can also estimate Critical Volume for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Pressure Dependent Properties

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, 3-bromo-.

Sources

• Cheméo Relay (1.0)
• 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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