Chemical Properties of 2-(3',4'-Methylenedioxy)phenyl-4-keto-1,3-benzothioxane (CAS 97192-88-6)

InChI

InChI=1S/C15H10O4S/c16-14-10-3-1-2-4-13(10)20-15(19-14)9-5-6-11-12(7-9)18-8-17-11/h1-7,15H,8H2

InChI Key

FFXRKNMJMJPRBJ-UHFFFAOYSA-N

Formula

C15H10O4S

SMILES

O=C1OC(c2ccc3c(c2)OCO3)Sc2ccccc21

Molecular Weight¹

286.30

CAS

97192-88-6

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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, Log10 of Water solubility in mol/l 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[248.17; 571.54]	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			-5.50900e+01
Coefficient B			1.38401e+00
Coefficient C			-1.09198e-03
Coefficient D			3.34600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	248.17	J/mol×K	273.00	Calculated Property
Cp,gas	312.69	J/mol×K	353.78	Calculated Property
Cp,gas	367.59	J/mol×K	434.56	Calculated Property
Cp,gas	413.93	J/mol×K	515.33	Calculated Property
Cp,gas	452.78	J/mol×K	596.11	Calculated Property
Cp,gas	485.18	J/mol×K	676.89	Calculated Property
Cp,gas	512.20	J/mol×K	757.67	Calculated Property
Cp,gas	534.89	J/mol×K	838.44	Calculated Property
Cp,gas	554.32	J/mol×K	919.22	Calculated Property
Cp,gas	571.54	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-(3',4'-Methylenedioxy)phenyl-4-keto-1,3-benzothioxane.

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

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