Chemical Properties of 3-nitrophthalonitrile

InChI

InChI=1S/C8H3N3O2/c9-4-6-2-1-3-8(11(12)13)7(6)5-10/h1-3H

InChI Key

UZJZIZFCQFZDHP-UHFFFAOYSA-N

Formula

C8H3N3O2

SMILES

N#Cc1cccc([N+](=O)[O-])c1C#N

Molecular Weight¹

173.13

Other Names

• 3-nitro-1,2-benzenedicarbonitrile

• 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).
• 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).
• T_triple : Triple Point Temperature (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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[152.96; 306.64]	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			2.98000e+01
Coefficient B			5.34860e-01
Coefficient C			-3.24920e-04
Coefficient D			6.69000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	152.96	J/mol×K	273.00	Calculated Property
Cp,gas	181.32	J/mol×K	353.78	Calculated Property
Cp,gas	206.36	J/mol×K	434.56	Calculated Property
Cp,gas	228.30	J/mol×K	515.33	Calculated Property
Cp,gas	247.35	J/mol×K	596.11	Calculated Property
Cp,gas	263.72	J/mol×K	676.89	Calculated Property
Cp,gas	277.62	J/mol×K	757.67	Calculated Property
Cp,gas	289.27	J/mol×K	838.44	Calculated Property
Cp,gas	298.87	J/mol×K	919.22	Calculated Property
Cp,gas	306.64	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-nitrophthalonitrile.

Mixtures

• Methyl Alcohol + 3-nitrophthalonitrile
• Ethanol + 3-nitrophthalonitrile
• 1-Propanol + 3-nitrophthalonitrile
• 2-Propanol + 3-nitrophthalonitrile
• 1,2-Ethanediol + 3-nitrophthalonitrile
• Acetone + 3-nitrophthalonitrile
• Toluene + 3-nitrophthalonitrile
• 2-Pyrrolidinone, 1-methyl- + 3-nitrophthalonitrile
• 1-Butanol + 3-nitrophthalonitrile
• Ethyl Acetate + 3-nitrophthalonitrile
• 1-Propanol, 2-methyl- + 3-nitrophthalonitrile
• Water + 3-nitrophthalonitrile

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
• Solubility and Solution Thermodynamics of 3-Nitrophthalonitrile in 12 Neat Solvents at Temperatures from 278.15 to 323.15 K
• Joback Method
• McGowan Method

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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