Chemical Properties of Niflumic acid methyl derivative (CAS 59361-45-4)

InChI

InChI=1S/C14H11F3N2O2/c1-21-13(20)11-6-3-7-18-12(11)19-10-5-2-4-9(8-10)14(15,16)17/h2-8H,1H3,(H,18,19)

InChI Key

GDDOBIMJBJFCTR-UHFFFAOYSA-N

Formula

C14H11F3N2O2

SMILES

COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1

Molecular Weight¹

296.24

CAS

59361-45-4

Other Names

• Niflumic acid, methyl ester

• 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	0.6664		Relay (... Calculated Property
ΔfG°	-477.50	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-790.35	kJ/mol	Relay (... Calculated Property
ΔvapH°	89.24	kJ/mol	Relay (... Calculated Property
IE	8.13	eV	Relay (... Calculated Property
log10WS	-4.79		Relay (... Calculated Property
logPoct/wat	3.631		Crippen Calculated Property
McVol	193.310	ml/mol	McGowan Calculated Property
Pc	2825.26	kPa	Relay (... Calculated Property ⚠️
Inp	[1918.30; 1960.00]
Inp	1918.30		NIST
Inp	1960.00		NIST
Tboil	619.38	K	Relay (... Calculated Property
Tc	890.03	K	Relay (... Calculated Property
Tfus	404.07	K	Relay (... Calculated Property
Vc	0.689	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Niflumic acid 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
• McGowan Method
• NIST Webbook

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