Chemical Properties of 4-Phenoxybenzonitrile (CAS 3096-81-9)

InChI

InChI=1S/C13H9NO/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H

InChI Key

UYHCIOZMFCLUDP-UHFFFAOYSA-N

Formula

C13H9NO

SMILES

N#Cc1ccc(Oc2ccccc2)cc1

Molecular Weight¹

195.22

CAS

3096-81-9

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• P_c : Critical Pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical 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 Volume for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[186.08; 444.90]	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			-1.99400e+01
Coefficient B			8.93100e-01
Coefficient C			-5.36760e-04
Coefficient D			1.08500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	186.08	J/mol×K	273.00	Calculated Property
Cp,gas	233.64	J/mol×K	353.78	Calculated Property
Cp,gas	275.70	J/mol×K	434.56	Calculated Property
Cp,gas	312.61	J/mol×K	515.33	Calculated Property
Cp,gas	344.69	J/mol×K	596.11	Calculated Property
Cp,gas	372.31	J/mol×K	676.89	Calculated Property
Cp,gas	395.79	J/mol×K	757.67	Calculated Property
Cp,gas	415.49	J/mol×K	838.44	Calculated Property
Cp,gas	431.75	J/mol×K	919.22	Calculated Property
Cp,gas	444.90	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-Phenoxybenzonitrile.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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