Chemical Properties of 4-Fluoro-2-trifluoromethylbenzoic acid, isopropyl ester

InChI

InChI=1S/C11H10F4O2/c1-6(2)17-10(16)8-4-3-7(12)5-9(8)11(13,14)15/h3-6H,1-2H3

InChI Key

SMWJEEBZTJQZCA-UHFFFAOYSA-N

Formula

C11H10F4O2

SMILES

CC(C)OC(=O)c1ccc(F)cc1C(F)(F)F

Molecular Weight¹

250.19

• 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	0.5492		Relay (1.0) Calculated Property
ΔfG°	-877.87	kJ/mol	Joback Calculated Property
ΔfH°gas	-1204.66	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.68	kJ/mol	Joback Calculated Property
ΔvapH°	60.06	kJ/mol	Relay (1.0) Calculated Property
IE	9.58	eV	Relay (1.0) Calculated Property
log10WS	-3.71		Relay (1.0) Calculated Property
logPoct/wat	3.410		Crippen Calculated Property
McVol	156.610	ml/mol	McGowan Calculated Property
Pc	2311.39	kPa	Joback Calculated Property
Inp	[1176.00; 1176.00]
Inp	1176.00		NIST
Inp	1176.00		NIST
Tboil	472.47	K	Relay (1.0) Calculated Property
Tc	667.84	K	Relay (1.0) Calculated Property
Tfus	278.06	K	Relay (1.0) Calculated Property
Vc	0.588	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[382.55; 446.78]	J/mol×K	[557.42; 746.37]
Cp,gas	382.55	J/mol×K	557.42	Joback Calculated Property
Cp,gas	394.97	J/mol×K	588.91	Joback Calculated Property
Cp,gas	406.67	J/mol×K	620.40	Joback Calculated Property
Cp,gas	417.68	J/mol×K	651.89	Joback Calculated Property
Cp,gas	428.02	J/mol×K	683.38	Joback Calculated Property
Cp,gas	437.71	J/mol×K	714.87	Joback Calculated Property
Cp,gas	446.78	J/mol×K	746.37	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Fluoro-2-trifluoromethylbenzoic acid, isopropyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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