Chemical Properties of Benzoic acid, 4,4'-sulfonylbis-, dimethyl ester (CAS 3965-53-5)

InChI

InChI=1S/C16H14O6S/c1-21-15(17)11-3-7-13(8-4-11)23(19,20)14-9-5-12(6-10-14)16(18)22-2/h3-10H,1-2H3

InChI Key

YQYRQRUZQNRJIW-UHFFFAOYSA-N

Formula

C16H14O6S

SMILES

COC(=O)c1ccc(S(=O)(=O)c2ccc(C(=O)OC)cc2)cc1

Molecular Weight¹

334.34

CAS

3965-53-5

Other Names

• 4,4'-Sulfonylbis(methyl benzoate)
• Benzoic acid, 4,4'-sulfonyldi-, dimethyl ester
• Benzoic acid, sulfonyl di-p,p'-dimethyl ester
• Dimethyl 4,4'-sulfonyldibenzoate
• dimethyl 4,4'-sulphonyldibenzoate

• ω : Acentric Factor.
• 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).
• P_c : Critical Pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Standard Gibbs free energy of formation 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[643.40; 693.95]	J/mol×K	[829.16; 1057.74]
Cp,gas	643.40	J/mol×K	829.16	Joback Calculated Property
Cp,gas	655.30	J/mol×K	867.26	Joback Calculated Property
Cp,gas	665.82	J/mol×K	905.35	Joback Calculated Property
Cp,gas	674.94	J/mol×K	943.45	Joback Calculated Property
Cp,gas	682.67	J/mol×K	981.54	Joback Calculated Property
Cp,gas	689.01	J/mol×K	1019.64	Joback Calculated Property
Cp,gas	693.95	J/mol×K	1057.74	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 4,4'-sulfonylbis-, dimethyl ester.

Sources

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

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