Chemical Properties of Benzonitrile, 4,4'-sulfonyldi (CAS 6461-99-0)

InChI

InChI=1S/C14H8N2O2S/c15-9-11-1-5-13(6-2-11)19(17,18)14-7-3-12(10-16)4-8-14/h1-8H

InChI Key

MZKBKRFSDLTYAN-UHFFFAOYSA-N

Formula

C14H8N2O2S

SMILES

N#Cc1ccc(S(=O)(=O)c2ccc(C#N)cc2)cc1

Molecular Weight¹

268.29

CAS

6461-99-0

Other Names

• 4,4'-sulphonylbis(benzonitrile)

• 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	[241.83; 520.66]	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			1.81900e+01
Coefficient B			9.60190e-01
Coefficient C			-5.38520e-04
Coefficient D			8.08000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	241.83	J/mol×K	273.00	Calculated Property
Cp,gas	294.06	J/mol×K	353.78	Calculated Property
Cp,gas	340.38	J/mol×K	434.56	Calculated Property
Cp,gas	381.05	J/mol×K	515.33	Calculated Property
Cp,gas	416.32	J/mol×K	596.11	Calculated Property
Cp,gas	446.45	J/mol×K	676.89	Calculated Property
Cp,gas	471.70	J/mol×K	757.67	Calculated Property
Cp,gas	492.31	J/mol×K	838.44	Calculated Property
Cp,gas	508.54	J/mol×K	919.22	Calculated Property
Cp,gas	520.66	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzonitrile, 4,4'-sulfonyldi.

Sources

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

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