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

InChI

InChI=1S/C15H19F3O3/c1-3-4-5-6-7-8-21-15(19)10-9-11(16)13(18)14(20-2)12(10)17/h9H,3-8H2,1-2H3

InChI Key

ZPOZCTMUMLAWOD-UHFFFAOYSA-N

Formula

C15H19F3O3

SMILES

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

Molecular Weight¹

304.30

• 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	-1038.65	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	41.89	kJ/mol	Joback Calculated Property
ΔvapH°	80.64	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.71		Relay (1.0) Calculated Property
logPoct/wat	4.240		Crippen Calculated Property
McVol	217.070	ml/mol	McGowan Calculated Property
Pc	1557.35	kPa	Joback Calculated Property
Inp	[1847.00; 1847.00]
Inp	1847.00		NIST
Inp	1847.00		NIST
Tboil	565.79	K	Relay (1.0) Calculated Property
Tfus	287.46	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	[332.97; 710.33]	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			8.17260e+01
Coefficient B			1.02934e+00
Coefficient C			-3.98840e-04
Coefficient D			-1.90000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	332.97	J/mol×K	273.00	Calculated Property
Cp,gas	395.88	J/mol×K	353.78	Calculated Property
Cp,gas	453.56	J/mol×K	434.56	Calculated Property
Cp,gas	506.00	J/mol×K	515.33	Calculated Property
Cp,gas	553.20	J/mol×K	596.11	Calculated Property
Cp,gas	595.15	J/mol×K	676.89	Calculated Property
Cp,gas	631.84	J/mol×K	757.67	Calculated Property
Cp,gas	663.27	J/mol×K	838.44	Calculated Property
Cp,gas	689.43	J/mol×K	919.22	Calculated Property
Cp,gas	710.33	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Methoxy-2,4,5-trifluorobenzoic acid, heptyl 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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