Chemical Properties of Benfuresate (CAS 68505-69-1)

InChI

InChI=1S/C12H16O4S/c1-4-17(13,14)16-9-5-6-11-10(7-9)12(2,3)8-15-11/h5-7H,4,8H2,1-3H3

InChI Key

QGQSRQPXXMTJCM-UHFFFAOYSA-N

Formula

C12H16O4S

SMILES

CCS(=O)(=O)Oc1ccc2c(c1)C(C)(C)CO2

Molecular Weight¹

256.32

CAS

68505-69-1

Other Names

• 2,3-dihydro-3,3-dimethyl-5-benzofurylethanesulphonate

• 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).
• 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).
• I_np : Non-polar retention indices.
• 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

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[472.65; 553.66]	J/mol×K	[614.73; 827.86]
Cp,gas	472.65	J/mol×K	614.73	Joback Calculated Property
Cp,gas	488.03	J/mol×K	650.25	Joback Calculated Property
Cp,gas	502.52	J/mol×K	685.77	Joback Calculated Property
Cp,gas	516.23	J/mol×K	721.30	Joback Calculated Property
Cp,gas	529.26	J/mol×K	756.82	Joback Calculated Property
Cp,gas	541.70	J/mol×K	792.34	Joback Calculated Property
Cp,gas	553.66	J/mol×K	827.86	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benfuresate.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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