Chemical Properties of 5-Fluoro-2-trifluoromethylbenzoic acid, 2-ethylhexyl ester

InChI

InChI=1S/C16H20F4O2/c1-3-5-6-11(4-2)10-22-15(21)13-9-12(17)7-8-14(13)16(18,19)20/h7-9,11H,3-6,10H2,1-2H3

InChI Key

DJHFEIPNISYHGB-UHFFFAOYSA-N

Formula

C16H20F4O2

SMILES

CCCCC(CC)COC(=O)c1cc(F)ccc1C(F)(F)F

Molecular Weight¹

320.32

• 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	0.7288		Relay (1.0) Calculated Property
ΔfG°	-835.77	kJ/mol	Joback Calculated Property
ΔfH°gas	-1291.23	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.63	kJ/mol	Joback Calculated Property
ΔvapH°	74.40	kJ/mol	Relay (1.0) Calculated Property
IE	9.28	eV	Relay (1.0) Calculated Property
log10WS	-5.92		Relay (1.0) Calculated Property
logPoct/wat	5.218		Crippen Calculated Property
McVol	227.060	ml/mol	McGowan Calculated Property
Pc	1525.88	kPa	Joback Calculated Property
Inp	[1633.00; 1633.00]
Inp	1633.00		NIST
Inp	1633.00		NIST
Tboil	563.05	K	Relay (1.0) Calculated Property
Tc	739.61	K	Relay (1.0) Calculated Property
Tfus	233.26	K	Relay (1.0) Calculated Property
Vc	0.826	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[634.14; 712.72]	J/mol×K	[671.82; 852.66]
Cp,gas	634.14	J/mol×K	671.82	Joback Calculated Property
Cp,gas	649.25	J/mol×K	701.96	Joback Calculated Property
Cp,gas	663.52	J/mol×K	732.10	Joback Calculated Property
Cp,gas	676.97	J/mol×K	762.24	Joback Calculated Property
Cp,gas	689.63	J/mol×K	792.38	Joback Calculated Property
Cp,gas	701.54	J/mol×K	822.52	Joback Calculated Property
Cp,gas	712.72	J/mol×K	852.66	Joback Calculated Property

Similar Compounds

Find more compounds similar to 5-Fluoro-2-trifluoromethylbenzoic acid, 2-ethylhexyl ester.

Sources

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

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