Chemical Properties of 2-Fluoro-3-trifluoromethylbenzoic acid, hexyl ester

InChI

InChI=1S/C14H16F4O2/c1-2-3-4-5-9-20-13(19)10-7-6-8-11(12(10)15)14(16,17)18/h6-8H,2-5,9H2,1H3

InChI Key

BDKZAQSXTXMWNU-UHFFFAOYSA-N

Formula

C14H16F4O2

SMILES

CCCCCCOC(=O)c1cccc(C(F)(F)F)c1F

Molecular Weight¹

292.27

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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
ω	0.7099		Relay (1.0) Calculated Property
ΔfH°gas	-1222.44	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.55	kJ/mol	Joback Calculated Property
ΔvapH°	70.18	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.28		Relay (1.0) Calculated Property
logPoct/wat	4.582		Crippen Calculated Property
McVol	198.880	ml/mol	McGowan Calculated Property
Pc	1711.78	kPa	Joback Calculated Property
Inp	[1570.00; 1570.00]
Inp	1570.00		NIST
Inp	1570.00		NIST
Tboil	540.80	K	Relay (1.0) Calculated Property
Tc	720.60	K	Relay (1.0) Calculated Property
Tfus	257.06	K	Relay (1.0) Calculated Property
Vc	0.744	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[523.30; 597.31]	J/mol×K	[608.63; 786.47]
Cp,gas	523.30	J/mol×K	608.63	Joback Calculated Property
Cp,gas	537.55	J/mol×K	638.27	Joback Calculated Property
Cp,gas	551.00	J/mol×K	667.91	Joback Calculated Property
Cp,gas	563.67	J/mol×K	697.55	Joback Calculated Property
Cp,gas	575.59	J/mol×K	727.19	Joback Calculated Property
Cp,gas	586.80	J/mol×K	756.83	Joback Calculated Property
Cp,gas	597.31	J/mol×K	786.47	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Fluoro-3-trifluoromethylbenzoic acid, hexyl ester.

Sources

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

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