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

InChI

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

InChI Key

ZLOCAAUTTZCELM-UHFFFAOYSA-N

Formula

C14H16F4O2

SMILES

CCCCCCOC(=O)c1ccc(F)cc1C(F)(F)F

Molecular Weight¹

292.27

• 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°	-850.17	kJ/mol	Joback Calculated Property
ΔfH°gas	-1156.69	kJ/mol	Joback Calculated Property
ΔfusH°	32.97	kJ/mol	Joback Calculated Property
ΔvapH°	54.95	kJ/mol	Joback Calculated Property
log10WS	-5.24		Crippen Calculated Property
logPoct/wat	4.582		Crippen Calculated Property
McVol	198.880	ml/mol	McGowan Calculated Property
Pc	1771.36	kPa	Joback Calculated Property
Inp	[1519.00; 1519.00]
Inp	1519.00		NIST
Inp	1519.00		NIST
Tboil	626.50	K	Joback Calculated Property
Tc	806.72	K	Joback Calculated Property
Tfus	375.94	K	Joback Calculated Property
Vc	0.796	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[528.75; 601.49]	J/mol×K	[626.50; 806.72]
Cp,gas	528.75	J/mol×K	626.50	Joback Calculated Property
Cp,gas	542.70	J/mol×K	656.54	Joback Calculated Property
Cp,gas	555.89	J/mol×K	686.57	Joback Calculated Property
Cp,gas	568.33	J/mol×K	716.61	Joback Calculated Property
Cp,gas	580.06	J/mol×K	746.64	Joback Calculated Property
Cp,gas	591.11	J/mol×K	776.68	Joback Calculated Property
Cp,gas	601.49	J/mol×K	806.72	Joback Calculated Property

Similar Compounds

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

Sources

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

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