Chemical Properties of Rofecoxib (CAS 162011-90-7)

InChI

InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3

InChI Key

RZJQGNCSTQAWON-UHFFFAOYSA-N

Formula

C17H14O4S

SMILES

CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1

Molecular Weight¹

314.36

CAS

162011-90-7

Other Names

• 3-Phenyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone (rofecoxib)
• 4-(4-methylsulfonylphenyl)-3-phenyl-5H-furan-2-one
• Vioxx

• 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_fusH : Enthalpy of fusion at a given temperature (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).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (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	[633.41; 695.26]	J/mol×K	[818.32; 1074.10]
Cp,gas	633.41	J/mol×K	818.32	Joback Calculated Property
Cp,gas	647.89	J/mol×K	860.95	Joback Calculated Property
Cp,gas	660.67	J/mol×K	903.58	Joback Calculated Property
Cp,gas	671.77	J/mol×K	946.21	Joback Calculated Property
Cp,gas	681.22	J/mol×K	988.84	Joback Calculated Property
Cp,gas	689.04	J/mol×K	1031.47	Joback Calculated Property
Cp,gas	695.26	J/mol×K	1074.10	Joback Calculated Property
ΔfusH	11.98	kJ/mol	482.10	NIST

Similar Compounds

Find more compounds similar to Rofecoxib.

Mixtures

• Methyl Alcohol + Water + Rofecoxib
• Ethanol + Water + Rofecoxib
• Water + Rofecoxib
• D-Mannitol + Water + Rofecoxib
• Urea + Water + Rofecoxib
• Glycerin + Water + Rofecoxib
• Propylene Glycol + Water + Rofecoxib

Sources

• Crippen Method
• Thermal behavior and dynamic fragility in amorphous carisoprodol. Correlation between the dynamic and thermodynamic fragilities
• Solubility of Rofecoxib in the Presence of Methanol, Ethanol, and Sodium Lauryl Sulfate at (298.15, 303.15, and 308.15) K
• Solubility of Rofecoxib in the Presence of Mannitol, Poly(vinylpyrrolidone) K30, Urea, Polyethylene Glycol 4000, and Polyethylene Glycol 6000 at (298.15, 303.15, and 308.15) K
• Solubility of Rofecoxib in the Presence of Aqueous Solutions of Glycerol, Propylene Glycol, Ethanol, Span 20, Tween 80, and Sodium Lauryl Sulfate at (298.15, 303.15, and 308.15) K
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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