Chemical Properties of 6-Fluoro-2-trifluoromethylbenzoic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester

InChI

InChI=1S/C12H5F11O2/c13-6-3-1-2-5(10(16,17)18)7(6)8(24)25-4-9(14,15)11(19,20)12(21,22)23/h1-3H,4H2

InChI Key

OQANPNONJGUGRF-UHFFFAOYSA-N

Formula

C12H5F11O2

SMILES

O=C(OCC(F)(F)C(F)(F)C(F)(F)F)c1c(F)cccc1C(F)(F)F

Molecular Weight¹

390.15

Other Names

• 6-Fluoro-2-trifluorobenzoic acid, 2,2,3,3,4,4,4-heptafluorobutyl 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°	-2222.16	kJ/mol	Joback Calculated Property
ΔfH°gas	-2514.43	kJ/mol	Joback Calculated Property
ΔfusH°	27.11	kJ/mol	Joback Calculated Property
ΔvapH°	40.89	kJ/mol	Joback Calculated Property
log10WS	-5.70		Crippen Calculated Property
logPoct/wat	4.834		Crippen Calculated Property
McVol	183.090	ml/mol	McGowan Calculated Property
Pc	1676.91	kPa	Joback Calculated Property
Inp	[1121.00; 1121.00]
Inp	1121.00		NIST
Inp	1121.00		NIST
Tboil	565.94	K	Joback Calculated Property
Tc	725.76	K	Joback Calculated Property
Tfus	364.79	K	Joback Calculated Property
Vc	0.777	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[496.91; 552.67]	J/mol×K	[565.94; 725.76]
Cp,gas	496.91	J/mol×K	565.94	Joback Calculated Property
Cp,gas	508.07	J/mol×K	592.58	Joback Calculated Property
Cp,gas	518.41	J/mol×K	619.21	Joback Calculated Property
Cp,gas	528.00	J/mol×K	645.85	Joback Calculated Property
Cp,gas	536.88	J/mol×K	672.49	Joback Calculated Property
Cp,gas	545.08	J/mol×K	699.12	Joback Calculated Property
Cp,gas	552.67	J/mol×K	725.76	Joback Calculated Property

Similar Compounds

Find more compounds similar to 6-Fluoro-2-trifluoromethylbenzoic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester.

Sources

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

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