Chemical Properties of 2-Trifluoromethylbenzoic acid, 4-benzyloxyphenyl ester

InChI

InChI=1S/C21H15F3O3/c22-21(23,24)19-9-5-4-8-18(19)20(25)27-17-12-10-16(11-13-17)26-14-15-6-2-1-3-7-15/h1-13H,14H2

InChI Key

YZYOOBLSNHOABH-UHFFFAOYSA-N

Formula

C21H15F3O3

SMILES

O=C(Oc1ccc(OCc2ccccc2)cc1)c1ccccc1C(F)(F)F

Molecular Weight¹

372.34

• 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	0.7989		Relay (1.0) Calculated Property
ΔfG°	-476.60	kJ/mol	Joback Calculated Property
ΔfH°gas	-829.41	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.29	kJ/mol	Joback Calculated Property
ΔvapH°	104.77	kJ/mol	Relay (1.0) Calculated Property
IE	8.37	eV	Relay (1.0) Calculated Property
log10WS	-5.73		Relay (1.0) Calculated Property
logPoct/wat	5.504		Crippen Calculated Property
McVol	254.090	ml/mol	McGowan Calculated Property
Pc	1798.51	kPa	Joback Calculated Property
Inp	[2571.00; 2571.00]
Inp	2571.00		NIST
Inp	2571.00		NIST
Tboil	685.26	K	Relay (1.0) Calculated Property
Tc	946.28	K	Relay (1.0) Calculated Property
Tfus	343.26	K	Relay (1.0) Calculated Property
Vc	0.920	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[749.82; 809.98]	J/mol×K	[863.17; 1097.39]
Cp,gas	749.82	J/mol×K	863.17	Joback Calculated Property
Cp,gas	762.78	J/mol×K	902.21	Joback Calculated Property
Cp,gas	774.45	J/mol×K	941.24	Joback Calculated Property
Cp,gas	784.92	J/mol×K	980.28	Joback Calculated Property
Cp,gas	794.28	J/mol×K	1019.32	Joback Calculated Property
Cp,gas	802.60	J/mol×K	1058.35	Joback Calculated Property
Cp,gas	809.98	J/mol×K	1097.39	Joback Calculated Property

Similar Compounds

Find more compounds similar to 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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