Chemical Properties of Benzonitrile, 4-(bromoacetyl)- (CAS 20099-89-2)

InChI

InChI=1S/C9H6BrNO/c10-5-9(12)8-3-1-7(6-11)2-4-8/h1-4H,5H2

InChI Key

LJANCPRIUMHGJE-UHFFFAOYSA-N

Formula

C9H6BrNO

SMILES

N#Cc1ccc(C(=O)CBr)cc1

Molecular Weight¹

224.05

CAS

20099-89-2

Other Names

• 4-Cyanophenacyl bromide
• p-Bromoacetylbenzonitrile
• Benzonitrile, 4-(2-bromoacetyl)-
• 4-(2-Bromoacety)-BenZonitrile

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[157.99; 336.65]	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			7.65100e+00
Coefficient B			6.65400e-01
Coefficient C			-4.51660e-04
Coefficient D			1.15260e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	157.99	J/mol×K	273.00	Calculated Property
Cp,gas	191.63	J/mol×K	353.78	Calculated Property
Cp,gas	220.97	J/mol×K	434.56	Calculated Property
Cp,gas	246.38	J/mol×K	515.33	Calculated Property
Cp,gas	268.22	J/mol×K	596.11	Calculated Property
Cp,gas	286.86	J/mol×K	676.89	Calculated Property
Cp,gas	302.65	J/mol×K	757.67	Calculated Property
Cp,gas	315.98	J/mol×K	838.44	Calculated Property
Cp,gas	327.19	J/mol×K	919.22	Calculated Property
Cp,gas	336.65	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzonitrile, 4-(bromoacetyl)-.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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