Chemical Properties of 3-Fluoro-4-trifluoromethylbenzoic acid, 3,5-difluophenyl ester

InChI

InChI=1S/C14H6F6O2/c15-8-4-9(16)6-10(5-8)22-13(21)7-1-2-11(12(17)3-7)14(18,19)20/h1-6H

InChI Key

SDBUSFKDKZGAOG-UHFFFAOYSA-N

Formula

C14H6F6O2

SMILES

O=C(Oc1cc(F)cc(F)c1)c1ccc(C(F)(F)F)c(F)c1

Molecular Weight¹

320.19

• 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°	-1146.64	kJ/mol	Joback Calculated Property
ΔfH°gas	-1335.32	kJ/mol	Joback Calculated Property
ΔfusH°	32.40	kJ/mol	Joback Calculated Property
ΔvapH°	56.92	kJ/mol	Joback Calculated Property
log10WS	-5.66		Crippen Calculated Property
logPoct/wat	4.342		Crippen Calculated Property
McVol	178.660	ml/mol	McGowan Calculated Property
Pc	2133.46	kPa	Joback Calculated Property
Inp	[1557.00; 1557.00]
Inp	1557.00		NIST
Inp	1557.00		NIST
Tboil	661.68	K	Joback Calculated Property
Tc	860.81	K	Joback Calculated Property
Tfus	428.58	K	Joback Calculated Property
Vc	0.725	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[463.43; 519.00]	J/mol×K	[661.68; 860.81]
Cp,gas	463.43	J/mol×K	661.68	Joback Calculated Property
Cp,gas	474.59	J/mol×K	694.87	Joback Calculated Property
Cp,gas	484.94	J/mol×K	728.06	Joback Calculated Property
Cp,gas	494.52	J/mol×K	761.25	Joback Calculated Property
Cp,gas	503.37	J/mol×K	794.43	Joback Calculated Property
Cp,gas	511.52	J/mol×K	827.62	Joback Calculated Property
Cp,gas	519.00	J/mol×K	860.81	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Fluoro-4-trifluoromethylbenzoic acid, 3,5-difluophenyl ester.

Sources

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

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