Chemical Properties of Diethylmalonic acid, ethyl 4-trifluoromethylbenzyl ester

InChI

InChI=1S/C17H21F3O4/c1-4-16(5-2,14(21)23-6-3)15(22)24-11-12-7-9-13(10-8-12)17(18,19)20/h7-10H,4-6,11H2,1-3H3

InChI Key

USMAWAWQDRDIJE-UHFFFAOYSA-N

Formula

C17H21F3O4

SMILES

CCOC(=O)C(CC)(CC)C(=O)OCc1ccc(C(F)(F)F)cc1

Molecular Weight¹

346.34

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	36.59	kJ/mol	Joback Calculated Property
IE	9.29	eV	Relay (1.0) Calculated Property
logPoct/wat	4.118		Crippen Calculated Property
McVol	246.820	ml/mol	McGowan Calculated Property
Inp	[1787.00; 1787.00]
Inp	1787.00		NIST
Inp	1787.00		NIST
Tboil	574.32	K	Relay (1.0) Calculated Property
Tfus	316.48	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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, 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	[720.34; 794.08]	J/mol×K	[728.01; 920.24]
Cp,gas	720.34	J/mol×K	728.01	Joback Calculated Property
Cp,gas	735.17	J/mol×K	760.05	Joback Calculated Property
Cp,gas	748.93	J/mol×K	792.09	Joback Calculated Property
Cp,gas	761.65	J/mol×K	824.12	Joback Calculated Property
Cp,gas	773.38	J/mol×K	856.16	Joback Calculated Property
Cp,gas	784.18	J/mol×K	888.20	Joback Calculated Property
Cp,gas	794.08	J/mol×K	920.24	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, ethyl 4-trifluoromethylbenzyl 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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