Chemical Properties of Diethylmalonic acid, di(4-fluoro-2-methoxyphenyl) ester

InChI

InChI=1S/C21H22F2O6/c1-5-21(6-2,19(24)28-15-9-7-13(22)11-17(15)26-3)20(25)29-16-10-8-14(23)12-18(16)27-4/h7-12H,5-6H2,1-4H3

InChI Key

BQNRXXKLOKNMNX-UHFFFAOYSA-N

Formula

C21H22F2O6

SMILES

CCC(CC)(C(=O)Oc1ccc(F)cc1OC)C(=O)Oc1ccc(F)cc1OC

Molecular Weight¹

408.39

• 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.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

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	[425.08; 922.35]	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			6.27120e+01
Coefficient B			1.51648e+00
Coefficient C			-7.06240e-04
Coefficient D			4.94000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	425.08	J/mol×K	273.00	Calculated Property
Cp,gas	513.00	J/mol×K	353.78	Calculated Property
Cp,gas	592.40	J/mol×K	434.56	Calculated Property
Cp,gas	663.41	J/mol×K	515.33	Calculated Property
Cp,gas	726.21	J/mol×K	596.11	Calculated Property
Cp,gas	780.94	J/mol×K	676.89	Calculated Property
Cp,gas	827.76	J/mol×K	757.67	Calculated Property
Cp,gas	866.83	J/mol×K	838.44	Calculated Property
Cp,gas	898.31	J/mol×K	919.22	Calculated Property
Cp,gas	922.35	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, di(4-fluoro-2-methoxyphenyl) 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

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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