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_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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.

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

• 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
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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