Chemical Properties of 6-Fluoro-3-trifluoromethylbenzoic acid, pentafluorobenzyl ester

InChI

InChI=1S/C15H5F9O2/c16-8-2-1-5(15(22,23)24)3-6(8)14(25)26-4-7-9(17)11(19)13(21)12(20)10(7)18/h1-3H,4H2

InChI Key

UBBCOIQITAJGCO-UHFFFAOYSA-N

Formula

C15H5F9O2

SMILES

O=C(OCc1c(F)c(F)c(F)c(F)c1F)c1cc(C(F)(F)F)ccc1F

Molecular Weight¹

388.18

Other Names

• 6-Fluoro-3-trifluorobenzoic acid, pentafluorobenzyl ester

• 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°	-1751.54	kJ/mol	Joback Calculated Property
ΔfH°gas	-1978.70	kJ/mol	Joback Calculated Property
ΔfusH°	43.06	kJ/mol	Joback Calculated Property
ΔvapH°	58.68	kJ/mol	Joback Calculated Property
log10WS	-6.92		Crippen Calculated Property
logPoct/wat	4.897		Crippen Calculated Property
McVol	198.060	ml/mol	McGowan Calculated Property
Pc	1678.28	kPa	Joback Calculated Property
Inp	[1617.00; 1617.00]
Inp	1617.00		NIST
Inp	1617.00		NIST
Tboil	697.31	K	Joback Calculated Property
Tc	877.52	K	Joback Calculated Property
Tfus	479.18	K	Joback Calculated Property
Vc	0.835	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[533.92; 584.58]	J/mol×K	[697.31; 877.52]
Cp,gas	533.92	J/mol×K	697.31	Joback Calculated Property
Cp,gas	543.89	J/mol×K	727.35	Joback Calculated Property
Cp,gas	553.23	J/mol×K	757.38	Joback Calculated Property
Cp,gas	561.95	J/mol×K	787.42	Joback Calculated Property
Cp,gas	570.07	J/mol×K	817.45	Joback Calculated Property
Cp,gas	577.61	J/mol×K	847.49	Joback Calculated Property
Cp,gas	584.58	J/mol×K	877.52	Joback Calculated Property

Similar Compounds

Find more compounds similar to 6-Fluoro-3-trifluoromethylbenzoic acid, pentafluorobenzyl ester.

Sources

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

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