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_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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1020.08	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.30	kJ/mol	Joback Calculated Property
ΔvapH°	77.21	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.34		Relay (1.0) Calculated Property
logPoct/wat	3.850		Crippen Calculated Property
McVol	202.980	ml/mol	McGowan Calculated Property
Pc	1682.41	kPa	Joback Calculated Property
Inp	[1747.00; 1747.00]
Inp	1747.00		NIST
Inp	1747.00		NIST
Tboil	554.01	K	Relay (1.0) Calculated Property
Tfus	281.14	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[311.76; 658.73]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			8.26350e+01
Coefficient B			9.34340e-01
Coefficient C			-3.44440e-04
Coefficient D			-1.38000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	311.76	J/mol×K	273.00	Calculated Property
Cp,gas	369.46	J/mol×K	353.78	Calculated Property
Cp,gas	422.48	J/mol×K	434.56	Calculated Property
Cp,gas	470.77	J/mol×K	515.33	Calculated Property
Cp,gas	514.29	J/mol×K	596.11	Calculated Property
Cp,gas	552.98	J/mol×K	676.89	Calculated Property
Cp,gas	586.82	J/mol×K	757.67	Calculated Property
Cp,gas	615.76	J/mol×K	838.44	Calculated Property
Cp,gas	639.74	J/mol×K	919.22	Calculated Property
Cp,gas	658.73	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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