Chemical Properties of Diflufenican (CAS 83164-33-4)

InChI

InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)

InChI Key

WYEHFWKAOXOVJD-UHFFFAOYSA-N

Formula

C19H11F5N2O2

SMILES

O=C(Nc1ccc(F)cc1F)c1cccnc1Oc1cccc(C(F)(F)F)c1

Molecular Weight¹

394.29

CAS

83164-33-4

Other Names

• 3-Pyridinecarboxamide, N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]-
• Diflufenicam
• N-(2,4-difluorophenyl)-2-(3-(trifluoromethyl)phenoxy)nicotinamide
• N-(2,4-difluorophenyl)-2-[3-(trifluoro-methyl)phenoxyl]-3-pyridine carboxamide
• N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (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).
• 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
ω	0.7979		Relay (1.0) Calculated Property
ΔfG°	-675.90	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1000.90	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	106.61	kJ/mol	Relay (1.0) Calculated Property
IE	8.37	eV	Relay (1.0) Calculated Property
log10WS	-6.90		Aq. Solubility Prediction
logPoct/wat	5.423		Crippen Calculated Property
McVol	243.540	ml/mol	McGowan Calculated Property
Pc	2130.61	kPa	Relay (1.0-beta) Calculated Property
Inp	[2396.00; 2397.00]
Inp	2397.00		NIST
Inp	2396.00		NIST
Inp	2397.00		NIST
Tboil	668.54	K	Relay (1.0) Calculated Property
Tc	1000.65	K	Relay (1.0) Calculated Property
Tfus	435.52	K	Solubility of Diflufenican in Pure and Binary Solvent Systems
Vc	0.881	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Diflufenican.

Mixtures

• Ethanol + Diflufenican
• Diflufenican + Ethyl Acetate
• Diflufenican + Acetone
• Toluene + Diflufenican
• Diflufenican + Cyclohexane
• Benzene + Diflufenican
• Diflufenican + Methyl Alcohol
• Isopropyl Alcohol + Diflufenican
• Diflufenican + Acetone + Water
• Ethanol + Diflufenican + Acetone

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
• Solubility of Diflufenican in Pure and Binary Solvent Systems
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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