Chemical Properties of 6-Fluoro-2-trifluoromethylbenzoic acid, 6-chlorohexyl ester

InChI

InChI=1S/C14H15ClF4O2/c15-8-3-1-2-4-9-21-13(20)12-10(14(17,18)19)6-5-7-11(12)16/h5-7H,1-4,8-9H2

InChI Key

XBHLXLABCDGMBP-UHFFFAOYSA-N

Formula

C14H15ClF4O2

SMILES

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

Molecular Weight¹

326.71

Other Names

• 6-Fluoro-2-trifluorobenzoic acid, 6-chlorohexyl 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°	-862.10	kJ/mol	Joback Calculated Property
ΔfH°gas	-1172.43	kJ/mol	Joback Calculated Property
ΔfusH°	37.17	kJ/mol	Joback Calculated Property
ΔvapH°	59.33	kJ/mol	Joback Calculated Property
log10WS	-5.40		Crippen Calculated Property
logPoct/wat	4.801		Crippen Calculated Property
McVol	211.120	ml/mol	McGowan Calculated Property
Pc	1717.45	kPa	Joback Calculated Property
Inp	[1844.00; 1844.00]
Inp	1844.00		NIST
Inp	1844.00		NIST
Tboil	663.93	K	Joback Calculated Property
Tc	848.47	K	Joback Calculated Property
Tfus	405.86	K	Joback Calculated Property
Vc	0.846	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[557.05; 624.33]	J/mol×K	[663.93; 848.47]
Cp,gas	557.05	J/mol×K	663.93	Joback Calculated Property
Cp,gas	570.09	J/mol×K	694.69	Joback Calculated Property
Cp,gas	582.36	J/mol×K	725.44	Joback Calculated Property
Cp,gas	593.89	J/mol×K	756.20	Joback Calculated Property
Cp,gas	604.71	J/mol×K	786.95	Joback Calculated Property
Cp,gas	614.84	J/mol×K	817.71	Joback Calculated Property
Cp,gas	624.33	J/mol×K	848.47	Joback Calculated Property

Similar Compounds

Find more compounds similar to 6-Fluoro-2-trifluoromethylbenzoic acid, 6-chlorohexyl ester.

Sources

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

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