Chemical Properties of Diethylmalonic acid, ethyl 2,3,4-trifluorophenyl ester

InChI

InChI=1S/C15H17F3O4/c1-4-15(5-2,13(19)21-6-3)14(20)22-10-8-7-9(16)11(17)12(10)18/h7-8H,4-6H2,1-3H3

InChI Key

UGYUPVLVSHPWLW-UHFFFAOYSA-N

Formula

C15H17F3O4

SMILES

CCOC(=O)C(CC)(CC)C(=O)Oc1ccc(F)c(F)c1F

Molecular Weight¹

318.29

• 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	[329.89; 704.44]	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			4.28630e+01
Coefficient B			1.22306e+00
Coefficient C			-6.54080e-04
Coefficient D			9.26000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	329.89	J/mol×K	273.00	Calculated Property
Cp,gas	397.79	J/mol×K	353.78	Calculated Property
Cp,gas	458.43	J/mol×K	434.56	Calculated Property
Cp,gas	512.12	J/mol×K	515.33	Calculated Property
Cp,gas	559.13	J/mol×K	596.11	Calculated Property
Cp,gas	599.77	J/mol×K	676.89	Calculated Property
Cp,gas	634.33	J/mol×K	757.67	Calculated Property
Cp,gas	663.10	J/mol×K	838.44	Calculated Property
Cp,gas	686.37	J/mol×K	919.22	Calculated Property
Cp,gas	704.44	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, ethyl 2,3,4-trifluorophenyl 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.
These property values are available through the Cheméo API. A free account gives you an access key.