Chemical Properties of 2-Fluoro-3-trifluoromethylbenzoic acid, 4-chlorophenyl ester

InChI

InChI=1S/C14H7ClF4O2/c15-8-4-6-9(7-5-8)21-13(20)10-2-1-3-11(12(10)16)14(17,18)19/h1-7H

InChI Key

NJRDLFVOYCFHMV-UHFFFAOYSA-N

Formula

C14H7ClF4O2

SMILES

O=C(Oc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1F

Molecular Weight¹

318.65

• ω : Acentric Factor.
• 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).
• 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	0.6494		Relay (1.0) Calculated Property
ΔfG°	-759.32	kJ/mol	Joback Calculated Property
ΔfH°gas	-996.89	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.82	kJ/mol	Joback Calculated Property
ΔvapH°	81.42	kJ/mol	Relay (1.0) Calculated Property
IE	8.97	eV	Relay (1.0) Calculated Property
log10WS	-5.44		Relay (1.0) Calculated Property
logPoct/wat	4.717		Crippen Calculated Property
McVol	187.360	ml/mol	McGowan Calculated Property
Pc	2274.07	kPa	Joback Calculated Property
Inp	[1865.00; 1865.00]
Inp	1865.00		NIST
Inp	1865.00		NIST
Tboil	586.93	K	Relay (1.0) Calculated Property
Tc	815.31	K	Relay (1.0) Calculated Property
Tfus	327.96	K	Relay (1.0) Calculated Property
Vc	0.674	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[472.13; 526.90]	J/mol×K	[695.59; 914.60]
Cp,gas	472.13	J/mol×K	695.59	Joback Calculated Property
Cp,gas	483.43	J/mol×K	732.09	Joback Calculated Property
Cp,gas	493.80	J/mol×K	768.59	Joback Calculated Property
Cp,gas	503.28	J/mol×K	805.09	Joback Calculated Property
Cp,gas	511.92	J/mol×K	841.59	Joback Calculated Property
Cp,gas	519.78	J/mol×K	878.10	Joback Calculated Property
Cp,gas	526.90	J/mol×K	914.60	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Fluoro-3-trifluoromethylbenzoic acid, 4-chlorophenyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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