Chemical Properties of Diethylmalonic acid, di(2,4,5-trifluorobenzyl) ester

Diethylmalonic acid, di(2,4,5-trifluorobenzyl) ester

InChI
InChI=1S/C21H18F6O4/c1-3-21(4-2,19(28)30-9-11-5-15(24)17(26)7-13(11)22)20(29)31-10-12-6-16(25)18(27)8-14(12)23/h5-8H,3-4,9-10H2,1-2H3
InChI Key
VWLASYAZUMUJTD-UHFFFAOYSA-N
Formula
C21H18F6O4
SMILES
CCC(CC)(C(=O)OCc1cc(F)c(F)cc1F)C(=O)OCc1cc(F)c(F)cc1F
Molecular Weight1
448.36
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Physical Properties

Property Value Unit Source
ΔfusH° 55.70 kJ/mol Joback Calculated Property
logPoct/wat 5.114 Crippen Calculated Property
McVol 284.730 ml/mol McGowan Calculated Property
Inp 2203.00 NIST
Tboil 627.64 K Relay (1.0) Calculated Property

Cheméo can also estimate 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 [432.17; 907.55] J/mol×K [273.00; 1000.00] Joback Predicted correlation Show Hide
EquationY = A + B·T + C·T² + D·T³ + E·T⁴
Y is Cp,gas in J/mol×K, T in K
Coefficient A6.46740e+01
Coefficient B1.57104e+00
Coefficient C-8.59760e-04
Coefficient D1.31600e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 432.17 J/mol×K 273.00 Calculated Property
Cp,gas 518.69 J/mol×K 353.78 Calculated Property
Cp,gas 595.82 J/mol×K 434.56 Calculated Property
Cp,gas 663.97 J/mol×K 515.33 Calculated Property
Cp,gas 723.55 J/mol×K 596.11 Calculated Property
Cp,gas 774.98 J/mol×K 676.89 Calculated Property
Cp,gas 818.68 J/mol×K 757.67 Calculated Property
Cp,gas 855.07 J/mol×K 838.44 Calculated Property
Cp,gas 884.55 J/mol×K 919.22 Calculated Property
Cp,gas 907.55 J/mol×K 1000.00 Calculated Property

Similar Compounds

Diethylmalonic acid, ethyl 2,4,5-trifluorobenzyl ester. Diethylmalonic acid, propyl 2,4,5-trifluorobenzyl ester. Diethylmalonic acid, butyl 2,4,5-trifluorobenzyl ester. Diethylmalonic acid, isobutyl 2,4,5-trifluorobenzyl ester. Diethylmalonic acid, monochloride, 2,4,5-trifluorobenzyl ester. Diethylmalonic acid, pentyl 2,4,5-trifluorobenzyl ester. Diethylmalonic acid, hexyl 2,4,5-trifluorobenzyl ester. Diethylmalonic acid, decyl 2,4,5-trifluorobenzyl ester. Diethylmalonic acid, heptadecyl 2,4,5-trifluorobenzyl ester. Diethylmalonic acid, octadecyl 2,4,5-trifluorobenzyl ester. Diethylmalonic acid, tetradecyl 2,4,5-trifluorobenzyl ester. Diethylmalonic acid, pentadecyl 2,4,5-trifluorobenzyl ester. Diethylmalonic acid, hexadecyl 2,4,5-trifluorobenzyl ester. Diethylmalonic acid, tridecyl 2,4,5-trifluorobenzyl ester. Diethylmalonic acid, dodecyl 2,4,5-trifluorobenzyl ester.

Find more compounds similar to Diethylmalonic acid, di(2,4,5-trifluorobenzyl) ester.

Sources

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