Chemical Properties of 2-Fluoro-3-trifluoromethylbenzoic acid, 2-nitro-5-fluorophenyl ester

InChI

InChI=1S/C14H6F5NO4/c15-7-4-5-10(20(22)23)11(6-7)24-13(21)8-2-1-3-9(12(8)16)14(17,18)19/h1-6H

InChI Key

KOICMPRNQPBZSO-UHFFFAOYSA-N

Formula

C14H6F5NO4

SMILES

O=C(Oc1cc(F)ccc1[N+](=O)[O-])c1cccc(C(F)(F)F)c1F

Molecular Weight¹

347.19

• 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_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°	-916.28	kJ/mol	Joback Calculated Property
ΔfH°gas	-1149.97	kJ/mol	Joback Calculated Property
ΔfusH°	40.68	kJ/mol	Joback Calculated Property
ΔvapH°	74.32	kJ/mol	Joback Calculated Property
log10WS	-5.98		Crippen Calculated Property
logPoct/wat	4.111		Crippen Calculated Property
McVol	194.310	ml/mol	McGowan Calculated Property
Pc	2250.40	kPa	Joback Calculated Property
Inp	[1954.00; 1954.00]
Inp	1954.00		NIST
Inp	1954.00		NIST
Tboil	814.25	K	Joback Calculated Property
Tc	1041.36	K	Joback Calculated Property
Tfus	571.60	K	Joback Calculated Property
Vc	0.788	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[545.57; 588.75]	J/mol×K	[814.25; 1041.36]
Cp,gas	545.57	J/mol×K	814.25	Joback Calculated Property
Cp,gas	554.88	J/mol×K	852.10	Joback Calculated Property
Cp,gas	563.27	J/mol×K	889.95	Joback Calculated Property
Cp,gas	570.79	J/mol×K	927.80	Joback Calculated Property
Cp,gas	577.52	J/mol×K	965.66	Joback Calculated Property
Cp,gas	583.48	J/mol×K	1003.51	Joback Calculated Property
Cp,gas	588.75	J/mol×K	1041.36	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Fluoro-3-trifluoromethylbenzoic acid, 2-nitro-5-fluorophenyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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