Chemical Properties of Benzamide, 2-chloro-n-(cyanomethyl)-n-cyclohexyl-4-nitro- (CAS 22977-95-3)

InChI

InChI=1S/C15H16ClN3O3/c16-14-10-12(19(21)22)6-7-13(14)15(20)18(9-8-17)11-4-2-1-3-5-11/h6-7,10-11H,1-5,9H2

InChI Key

DUKMGBUPFGNRBQ-UHFFFAOYSA-N

Formula

C15H16ClN3O3

SMILES

N#CCN(C(=O)c1ccc([N+](=O)[O-])cc1Cl)C1CCCCC1

Molecular Weight¹

321.76

CAS

22977-95-3

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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	[291.80; 711.69]	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			-4.96090e+01
Coefficient B			1.48986e+00
Coefficient C			-9.32020e-04
Coefficient D			2.03460e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	291.80	J/mol×K	273.00	Calculated Property
Cp,gas	369.83	J/mol×K	353.78	Calculated Property
Cp,gas	438.51	J/mol×K	434.56	Calculated Property
Cp,gas	498.50	J/mol×K	515.33	Calculated Property
Cp,gas	550.42	J/mol×K	596.11	Calculated Property
Cp,gas	594.93	J/mol×K	676.89	Calculated Property
Cp,gas	632.67	J/mol×K	757.67	Calculated Property
Cp,gas	664.28	J/mol×K	838.44	Calculated Property
Cp,gas	690.41	J/mol×K	919.22	Calculated Property
Cp,gas	711.69	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzamide, 2-chloro-n-(cyanomethyl)-n-cyclohexyl-4-nitro-.

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

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