Chemical Properties of Diethylmalonic acid, isobutyl 2,4,5-trifluorobenzyl ester

InChI

InChI=1S/C18H23F3O4/c1-5-18(6-2,16(22)24-9-11(3)4)17(23)25-10-12-7-14(20)15(21)8-13(12)19/h7-8,11H,5-6,9-10H2,1-4H3

InChI Key

LGEOTRXUOIMZRH-UHFFFAOYSA-N

Formula

C18H23F3O4

SMILES

CCC(CC)(C(=O)OCc1cc(F)c(F)cc1F)C(=O)OCC(C)C

Molecular Weight¹

360.37

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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	[393.22; 859.75]	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			3.84540e+01
Coefficient B			1.51398e+00
Coefficient C			-8.20480e-04
Coefficient D			1.27800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	393.22	J/mol×K	273.00	Calculated Property
Cp,gas	477.04	J/mol×K	353.78	Calculated Property
Cp,gas	551.91	J/mol×K	434.56	Calculated Property
Cp,gas	618.25	J/mol×K	515.33	Calculated Property
Cp,gas	676.47	J/mol×K	596.11	Calculated Property
Cp,gas	726.96	J/mol×K	676.89	Calculated Property
Cp,gas	770.13	J/mol×K	757.67	Calculated Property
Cp,gas	806.38	J/mol×K	838.44	Calculated Property
Cp,gas	836.12	J/mol×K	919.22	Calculated Property
Cp,gas	859.75	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, isobutyl 2,4,5-trifluorobenzyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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