Chemical Properties of 2-(chloromethyl)benzonitrile (CAS 612-13-5)

InChI

InChI=1S/C8H6ClN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2

InChI Key

ZSHNOXOGXHXLAV-UHFFFAOYSA-N

Formula

C8H6ClN

SMILES

N#Cc1ccccc1CCl

Molecular Weight¹

151.59

CAS

612-13-5

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase 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).
• Δ_fusH : Enthalpy of fusion at a given temperature (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_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 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,gas	[222.80; 269.32]	J/mol×K	[553.81; 791.41]
Cp,gas	222.80	J/mol×K	553.81	Joback Calculated Property
Cp,gas	232.09	J/mol×K	593.41	Joback Calculated Property
Cp,gas	240.72	J/mol×K	633.01	Joback Calculated Property
Cp,gas	248.73	J/mol×K	672.61	Joback Calculated Property
Cp,gas	256.14	J/mol×K	712.21	Joback Calculated Property
Cp,gas	262.99	J/mol×K	751.81	Joback Calculated Property
Cp,gas	269.32	J/mol×K	791.41	Joback Calculated Property
Cp,liquid	[282.89; 343.96]	J/mol×K	[298.15; 350.32]
Cp,liquid	282.89	J/mol×K	298.15	Heat Capacity and Enthalpy of Formation of Trimethyl Phosphite, 2-Chloromethylbenzonitrile, and 2-Dimethylphosphonomethylbenzonitrile
Cp,liquid	284.71	J/mol×K	303.16	Heat Capacity and Enthalpy of Formation of Trimethyl Phosphite, 2-Chloromethylbenzonitrile, and 2-Dimethylphosphonomethylbenzonitrile
Cp,liquid	286.51	J/mol×K	308.11	Heat Capacity and Enthalpy of Formation of Trimethyl Phosphite, 2-Chloromethylbenzonitrile, and 2-Dimethylphosphonomethylbenzonitrile
Cp,liquid	290.88	J/mol×K	311.36	Heat Capacity and Enthalpy of Formation of Trimethyl Phosphite, 2-Chloromethylbenzonitrile, and 2-Dimethylphosphonomethylbenzonitrile
Cp,liquid	294.01	J/mol×K	314.55	Heat Capacity and Enthalpy of Formation of Trimethyl Phosphite, 2-Chloromethylbenzonitrile, and 2-Dimethylphosphonomethylbenzonitrile
Cp,liquid	295.92	J/mol×K	317.75	Heat Capacity and Enthalpy of Formation of Trimethyl Phosphite, 2-Chloromethylbenzonitrile, and 2-Dimethylphosphonomethylbenzonitrile
Cp,liquid	298.00	J/mol×K	320.36	Heat Capacity and Enthalpy of Formation of Trimethyl Phosphite, 2-Chloromethylbenzonitrile, and 2-Dimethylphosphonomethylbenzonitrile
Cp,liquid	301.43	J/mol×K	322.75	Heat Capacity and Enthalpy of Formation of Trimethyl Phosphite, 2-Chloromethylbenzonitrile, and 2-Dimethylphosphonomethylbenzonitrile
Cp,liquid	305.90	J/mol×K	326.25	Heat Capacity and Enthalpy of Formation of Trimethyl Phosphite, 2-Chloromethylbenzonitrile, and 2-Dimethylphosphonomethylbenzonitrile
Cp,liquid	311.48	J/mol×K	329.25	Heat Capacity and Enthalpy of Formation of Trimethyl Phosphite, 2-Chloromethylbenzonitrile, and 2-Dimethylphosphonomethylbenzonitrile
Cp,liquid	316.37	J/mol×K	332.55	Heat Capacity and Enthalpy of Formation of Trimethyl Phosphite, 2-Chloromethylbenzonitrile, and 2-Dimethylphosphonomethylbenzonitrile
Cp,liquid	322.12	J/mol×K	336.54	Heat Capacity and Enthalpy of Formation of Trimethyl Phosphite, 2-Chloromethylbenzonitrile, and 2-Dimethylphosphonomethylbenzonitrile
Cp,liquid	327.11	J/mol×K	339.02	Heat Capacity and Enthalpy of Formation of Trimethyl Phosphite, 2-Chloromethylbenzonitrile, and 2-Dimethylphosphonomethylbenzonitrile
Cp,liquid	332.34	J/mol×K	342.19	Heat Capacity and Enthalpy of Formation of Trimethyl Phosphite, 2-Chloromethylbenzonitrile, and 2-Dimethylphosphonomethylbenzonitrile
Cp,liquid	336.76	J/mol×K	345.14	Heat Capacity and Enthalpy of Formation of Trimethyl Phosphite, 2-Chloromethylbenzonitrile, and 2-Dimethylphosphonomethylbenzonitrile
Cp,liquid	341.01	J/mol×K	347.69	Heat Capacity and Enthalpy of Formation of Trimethyl Phosphite, 2-Chloromethylbenzonitrile, and 2-Dimethylphosphonomethylbenzonitrile
Cp,liquid	343.96	J/mol×K	350.32	Heat Capacity and Enthalpy of Formation of Trimethyl Phosphite, 2-Chloromethylbenzonitrile, and 2-Dimethylphosphonomethylbenzonitrile
ΔfusH	20.53	kJ/mol	336.00	NIST

Similar Compounds

Find more compounds similar to 2-(chloromethyl)benzonitrile.

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
• Heat Capacity and Enthalpy of Formation of Trimethyl Phosphite, 2-Chloromethylbenzonitrile, and 2-Dimethylphosphonomethylbenzonitrile
• Joback Method
• McGowan Method
• NIST Webbook

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