Chemical Properties of 3-Methoxy-2,4,5-trifluorobenzoic acid, hexyl ester

InChI

InChI=1S/C14H17F3O3/c1-3-4-5-6-7-20-14(18)9-8-10(15)12(17)13(19-2)11(9)16/h8H,3-7H2,1-2H3

InChI Key

NAJHYJASSWBYIF-UHFFFAOYSA-N

Formula

C14H17F3O3

SMILES

CCCCCCOC(=O)c1cc(F)c(F)c(OC)c1F

Molecular Weight¹

290.28

• 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°	-782.46	kJ/mol	Joback Calculated Property
ΔfH°gas	-1106.99	kJ/mol	Joback Calculated Property
ΔfusH°	37.72	kJ/mol	Joback Calculated Property
ΔvapH°	60.80	kJ/mol	Joback Calculated Property
log10WS	-4.92		Crippen Calculated Property
logPoct/wat	3.850		Crippen Calculated Property
McVol	202.980	ml/mol	McGowan Calculated Property
Pc	1740.46	kPa	Joback Calculated Property
Inp	[1747.00; 1747.00]
Inp	1747.00		NIST
Inp	1747.00		NIST
Tboil	662.84	K	Joback Calculated Property
Tc	843.19	K	Joback Calculated Property
Tfus	420.20	K	Joback Calculated Property
Vc	0.807	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[543.38; 614.97]	J/mol×K	[662.84; 843.19]
Cp,gas	543.38	J/mol×K	662.84	Joback Calculated Property
Cp,gas	556.92	J/mol×K	692.90	Joback Calculated Property
Cp,gas	569.81	J/mol×K	722.96	Joback Calculated Property
Cp,gas	582.07	J/mol×K	753.01	Joback Calculated Property
Cp,gas	593.69	J/mol×K	783.07	Joback Calculated Property
Cp,gas	604.65	J/mol×K	813.13	Joback Calculated Property
Cp,gas	614.97	J/mol×K	843.19	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Methoxy-2,4,5-trifluorobenzoic acid, hexyl ester.

Sources

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

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