Chemical Properties of Rofecoxib

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

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_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).
• 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).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (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 vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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	[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
• Glycerin + Water + Rofecoxib
• Propylene Glycol + Water + Rofecoxib
• D-Mannitol + Water + Rofecoxib
• Urea + Water + Rofecoxib

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
• 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

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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