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

InChI

InChI=1S/C14H17F3O3/c1-8(2)5-4-6-20-14(18)9-7-10(15)12(17)13(19-3)11(9)16/h7-8H,4-6H2,1-3H3

InChI Key

MSFTVYVSPAYJIU-UHFFFAOYSA-N

Formula

C14H17F3O3

SMILES

COc1c(F)c(F)cc(C(=O)OCCCC(C)C)c1F

Molecular Weight¹

290.28

• 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	0.7462		Relay (... Calculated Property
ΔfG°	-784.90	kJ/mol	Joback Calculated Property
ΔfH°gas	-1031.82	kJ/mol	Relay (... Calculated Property
ΔfusH°	34.19	kJ/mol	Joback Calculated Property
ΔvapH°	73.72	kJ/mol	Relay (... Calculated Property
IE	9.00	eV	Relay (... Calculated Property
log10WS	-5.20		Relay (... Calculated Property
logPoct/wat	3.706		Crippen Calculated Property
McVol	202.980	ml/mol	McGowan Calculated Property
Pc	1752.14	kPa	Joback Calculated Property
Inp	[1699.00; 1699.00]
Inp	1699.00		NIST
Inp	1699.00		NIST
Tboil	551.72	K	Relay (... Calculated Property
Tc	743.58	K	Relay (... Calculated Property
Tfus	291.43	K	Relay (... Calculated Property
Vc	0.755	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[543.87; 616.45]	J/mol×K	[662.40; 845.44]
Cp,gas	543.87	J/mol×K	662.40	Joback Calculated Property
Cp,gas	557.64	J/mol×K	692.91	Joback Calculated Property
Cp,gas	570.74	J/mol×K	723.41	Joback Calculated Property
Cp,gas	583.18	J/mol×K	753.92	Joback Calculated Property
Cp,gas	594.94	J/mol×K	784.42	Joback Calculated Property
Cp,gas	606.04	J/mol×K	814.93	Joback Calculated Property
Cp,gas	616.45	J/mol×K	845.44	Joback Calculated Property

Similar Compounds

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

Sources

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

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