Chemical Properties of 3-Fluoro-4-trifluoromethylbenzoic acid, 4-biphenyl ester

InChI

InChI=1S/C20H12F4O2/c21-18-12-15(8-11-17(18)20(22,23)24)19(25)26-16-9-6-14(7-10-16)13-4-2-1-3-5-13/h1-12H

InChI Key

AFZSPWLCQLHGQO-UHFFFAOYSA-N

Formula

C20H12F4O2

SMILES

O=C(Oc1ccc(-c2ccccc2)cc1)c1ccc(C(F)(F)F)c(F)c1

Molecular Weight¹

360.30

• 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	0.7267		Relay (1.0) Calculated Property
ΔfG°	-584.46	kJ/mol	Joback Calculated Property
ΔfH°gas	-902.74	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.20	kJ/mol	Joback Calculated Property
ΔvapH°	102.76	kJ/mol	Relay (1.0) Calculated Property
IE	8.54	eV	Relay (1.0) Calculated Property
log10WS	-6.43		Relay (1.0) Calculated Property
logPoct/wat	5.731		Crippen Calculated Property
McVol	235.900	ml/mol	McGowan Calculated Property
Pc	1882.17	kPa	Joback Calculated Property
Inp	[2429.00; 2429.00]
Inp	2429.00		NIST
Inp	2429.00		NIST
Tboil	677.36	K	Relay (1.0) Calculated Property
Tc	923.64	K	Relay (1.0) Calculated Property
Tfus	371.73	K	Relay (1.0) Calculated Property
Vc	0.852	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[674.25; 734.79]	J/mol×K	[822.12; 1054.29]
Cp,gas	674.25	J/mol×K	822.12	Joback Calculated Property
Cp,gas	687.00	J/mol×K	860.81	Joback Calculated Property
Cp,gas	698.57	J/mol×K	899.51	Joback Calculated Property
Cp,gas	709.04	J/mol×K	938.20	Joback Calculated Property
Cp,gas	718.51	J/mol×K	976.90	Joback Calculated Property
Cp,gas	727.06	J/mol×K	1015.59	Joback Calculated Property
Cp,gas	734.79	J/mol×K	1054.29	Joback Calculated Property

Similar Compounds

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

Sources

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

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