Chemical Properties of 5-Fluoro-2-trifluoromethylbenzoic acid, 4-benzyloxyphenyl ester

InChI

InChI=1S/C21H14F4O3/c22-15-6-11-19(21(23,24)25)18(12-15)20(26)28-17-9-7-16(8-10-17)27-13-14-4-2-1-3-5-14/h1-12H,13H2

InChI Key

LSMJKUCSWMRJLU-UHFFFAOYSA-N

Formula

C21H14F4O3

SMILES

O=C(Oc1ccc(OCc2ccccc2)cc1)c1cc(F)ccc1C(F)(F)F

Molecular Weight¹

390.33

• 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	0.8201		Relay (1.0) Calculated Property
ΔfG°	-681.04	kJ/mol	Joback Calculated Property
ΔfH°gas	-1027.48	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.98	kJ/mol	Joback Calculated Property
ΔvapH°	105.11	kJ/mol	Relay (1.0) Calculated Property
IE	8.35	eV	Relay (1.0) Calculated Property
log10WS	-6.20		Relay (1.0) Calculated Property
logPoct/wat	5.643		Crippen Calculated Property
McVol	255.860	ml/mol	McGowan Calculated Property
Pc	1710.36	kPa	Joback Calculated Property
Inp	[2576.00; 2576.00]
Inp	2576.00		NIST
Inp	2576.00		NIST
Tboil	685.26	K	Relay (1.0) Calculated Property
Tc	942.63	K	Relay (1.0) Calculated Property
Tfus	346.23	K	Relay (1.0) Calculated Property
Vc	0.930	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[755.82; 813.07]	J/mol×K	[867.42; 1094.88]
Cp,gas	755.82	J/mol×K	867.42	Joback Calculated Property
Cp,gas	768.15	J/mol×K	905.33	Joback Calculated Property
Cp,gas	779.27	J/mol×K	943.24	Joback Calculated Property
Cp,gas	789.25	J/mol×K	981.15	Joback Calculated Property
Cp,gas	798.16	J/mol×K	1019.06	Joback Calculated Property
Cp,gas	806.08	J/mol×K	1056.97	Joback Calculated Property
Cp,gas	813.07	J/mol×K	1094.88	Joback Calculated Property

Similar Compounds

Find more compounds similar to 5-Fluoro-2-trifluoromethylbenzoic acid, 4-benzyloxyphenyl ester.

Sources

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

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