Chemical Properties of 4-Chlorobenzoylacetonitrile (CAS 4640-66-8)

InChI

InChI=1S/C9H6ClNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2

InChI Key

JYOUFPNYTOFCSJ-UHFFFAOYSA-N

Formula

C9H6ClNO

SMILES

N#CCC(=O)c1ccc(Cl)cc1

Molecular Weight¹

179.60

CAS

4640-66-8

• 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).
• 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).
• 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, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[157.41; 335.85]	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			1.23510e+01
Coefficient B			6.34000e-01
Coefficient C			-4.00660e-04
Coefficient D			9.01600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	157.41	J/mol×K	273.00	Calculated Property
Cp,gas	190.49	J/mol×K	353.78	Calculated Property
Cp,gas	219.60	J/mol×K	434.56	Calculated Property
Cp,gas	245.01	J/mol×K	515.33	Calculated Property
Cp,gas	267.01	J/mol×K	596.11	Calculated Property
Cp,gas	285.89	J/mol×K	676.89	Calculated Property
Cp,gas	301.92	J/mol×K	757.67	Calculated Property
Cp,gas	315.41	J/mol×K	838.44	Calculated Property
Cp,gas	326.62	J/mol×K	919.22	Calculated Property
Cp,gas	335.85	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-Chlorobenzoylacetonitrile.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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