Chemical Properties of Diflunisal (CAS 22494-42-4)

InChI

InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)

InChI Key

HUPFGZXOMWLGNK-UHFFFAOYSA-N

Formula

C13H8F2O3

SMILES

O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O

Molecular Weight¹

250.20

CAS

22494-42-4

Other Names

• 2',4'-Difluoro-4-hydroxy-(1',1-diphenyl)-3-carboxylic acid
• 2',4'-Difluoro-4-hydroxy-(1,1'-biphenyl)-3-carboxylic acid
• 2',4'-Difluoro-4-hydroxy-3-biphenylcarboxylic acid
• 2-(Hydroxy)-5-(2,4-difluorophenyl)benzoic acid
• 3-Biphenylcarboxylic acid, 2',4'-difluoro-4-hydroxy-
• 5-(2,4-Difluorophenyl)salicylic acid
• 5-[2,4-Difluorophenyl]salicylic acid (diflunisal)
• Adomal
• Difludol
• Diflusinal
• Dolisal
• Dolobid
• Dolobil
• Dolobis
• Flovacil
• Fluniget
• Fluodonil
• Flustar
• MK 647
• [1,1'-Biphenyl]-3-carboxylic acid, 2',4'-difluoro-4-hydroxy-

• 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_subH : Enthalpy of sublimation 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-555.47	kJ/mol	Joback Calculated Property
ΔfH°gas	-707.34	kJ/mol	Joback Calculated Property
ΔfusH°	33.97	kJ/mol	Joback Calculated Property
ΔvapH°	85.88	kJ/mol	Joback Calculated Property
log10WS	[-5.94; -4.11]
log10WS	-4.11		Aq. Sol...
log10WS	-5.94		Aq. Sol...
log10WS	-4.48		Rytting...
logPoct/wat	3.036		Crippen Calculated Property
McVol	163.360	ml/mol	McGowan Calculated Property
Pc	3740.80	kPa	Joback Calculated Property
Inp	[2031.00; 2031.00]
Inp	2031.00		NIST
Inp	2031.00		NIST
Tboil	790.35	K	Joback Calculated Property
Tc	1011.96	K	Joback Calculated Property
Tfus	[486.65; 486.65]	K
Tfus	486.65	K	Aq. Sol...
Tfus	486.65	K	Aq. Sol...
Vc	0.575	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[443.53; 490.36]	J/mol×K	[790.35; 1011.96]
Cp,gas	443.53	J/mol×K	790.35	Joback Calculated Property
Cp,gas	452.35	J/mol×K	827.28	Joback Calculated Property
Cp,gas	460.66	J/mol×K	864.22	Joback Calculated Property
Cp,gas	468.54	J/mol×K	901.15	Joback Calculated Property
Cp,gas	476.06	J/mol×K	938.09	Joback Calculated Property
Cp,gas	483.30	J/mol×K	975.02	Joback Calculated Property
Cp,gas	490.36	J/mol×K	1011.96	Joback Calculated Property
ΔsubH	119.30 ± 0.60	kJ/mol	381.50	NIST

Similar Compounds

Find more compounds similar to Diflunisal.

Sources

• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Aqueous Solubility Prediction Method
• Aqueous and cosolvent solubility data for drug-like organic compounds
• 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.