Chemical Properties of 3-Fluoro-6-trifluoromethylbenzoic acid, 2-(1-phenyleth-1-yl)-4-methoxyphenyl ester

InChI

InChI=1S/C23H18F4O3/c1-14(15-6-4-3-5-7-15)18-13-17(29-2)9-11-21(18)30-22(28)19-12-16(24)8-10-20(19)23(25,26)27/h3-14H,1-2H3

InChI Key

DKBWHCRDNDVQRC-UHFFFAOYSA-N

Formula

C23H18F4O3

SMILES

COc1ccc(OC(=O)c2cc(F)ccc2C(F)(F)F)c(C(C)c2ccccc2)c1

Molecular Weight¹

418.38

• 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°	-676.27	kJ/mol	Joback Calculated Property
ΔfH°gas	-1029.83	kJ/mol	Joback Calculated Property
ΔfusH°	41.25	kJ/mol	Joback Calculated Property
ΔvapH°	82.88	kJ/mol	Joback Calculated Property
log10WS	-7.60		Crippen Calculated Property
logPoct/wat	6.224		Crippen Calculated Property
McVol	284.040	ml/mol	McGowan Calculated Property
Pc	1460.13	kPa	Joback Calculated Property
Inp	[2515.00; 2515.00]
Inp	2515.00		NIST
Inp	2515.00		NIST
Tboil	917.72	K	Joback Calculated Property
Tc	1145.42	K	Joback Calculated Property
Tfus	562.48	K	Joback Calculated Property
Vc	1.097	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[868.82; 926.76]	J/mol×K	[917.72; 1145.42]
Cp,gas	868.82	J/mol×K	917.72	Joback Calculated Property
Cp,gas	881.40	J/mol×K	955.67	Joback Calculated Property
Cp,gas	892.71	J/mol×K	993.62	Joback Calculated Property
Cp,gas	902.83	J/mol×K	1031.57	Joback Calculated Property
Cp,gas	911.83	J/mol×K	1069.52	Joback Calculated Property
Cp,gas	919.78	J/mol×K	1107.47	Joback Calculated Property
Cp,gas	926.76	J/mol×K	1145.42	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Fluoro-6-trifluoromethylbenzoic acid, 2-(1-phenyleth-1-yl)-4-methoxyphenyl ester.

Sources

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

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