Chemical Properties of Diflunisal di-methyl derivative (CAS 268746-73-2)

InChI

InChI=1S/C15H12F2O3/c1-19-14-6-3-9(7-12(14)15(18)20-2)11-5-4-10(16)8-13(11)17/h3-8H,1-2H3

InChI Key

JIZOQURFDNMVQH-UHFFFAOYSA-N

Formula

C15H12F2O3

SMILES

COC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC

Molecular Weight¹

278.25

CAS

268746-73-2

Other Names

• Diflunisal, bis-methylated
• Diflunisal, methyl ether, methyl ester
• Diflusinal Me
• Diflunisal, methylated

• 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_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	32.85	kJ/mol	Joback Calculated Property
log10WS	-4.78		Relay (1.0) Calculated Property
logPoct/wat	3.427		Crippen Calculated Property
McVol	191.540	ml/mol	McGowan Calculated Property
Inp	[1853.00; 1853.00]
Inp	1853.00		NIST
Inp	1853.00		NIST
Tboil	622.84	K	Relay (1.0) Calculated Property
Tfus	342.23	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[500.43; 567.23]	J/mol×K	[695.26; 911.35]
Cp,gas	500.43	J/mol×K	695.26	Joback Calculated Property
Cp,gas	513.97	J/mol×K	731.28	Joback Calculated Property
Cp,gas	526.55	J/mol×K	767.29	Joback Calculated Property
Cp,gas	538.15	J/mol×K	803.31	Joback Calculated Property
Cp,gas	548.80	J/mol×K	839.32	Joback Calculated Property
Cp,gas	558.49	J/mol×K	875.34	Joback Calculated Property
Cp,gas	567.23	J/mol×K	911.35	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diflunisal di-methyl derivative.

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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