Chemical Properties of Diethylmalonic acid, di(3,4,5-trifluorobenzyl) ester

InChI

InChI=1S/C21H18F6O4/c1-3-21(4-2,19(28)30-9-11-5-13(22)17(26)14(23)6-11)20(29)31-10-12-7-15(24)18(27)16(25)8-12/h5-8H,3-4,9-10H2,1-2H3

InChI Key

WCHFANIAFSUGEG-UHFFFAOYSA-N

Formula

C21H18F6O4

SMILES

CCC(CC)(C(=O)OCc1cc(F)c(F)c(F)c1)C(=O)OCc1cc(F)c(F)c(F)c1

Molecular Weight¹

448.36

• 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

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	[2242.00; 2242.00]
Inp	2242.00		NIST
Inp	2242.00		NIST
Tboil	618.95	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[868.19; 923.07]	J/mol×K	[872.15; 1072.81]
Cp,gas	868.19	J/mol×K	872.15	Joback Calculated Property
Cp,gas	880.04	J/mol×K	905.59	Joback Calculated Property
Cp,gas	890.78	J/mol×K	939.04	Joback Calculated Property
Cp,gas	900.42	J/mol×K	972.48	Joback Calculated Property
Cp,gas	909.00	J/mol×K	1005.92	Joback Calculated Property
Cp,gas	916.54	J/mol×K	1039.36	Joback Calculated Property
Cp,gas	923.07	J/mol×K	1072.81	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, di(3,4,5-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

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.