Chemical Properties of Diethylmalonic acid, hexyl 2,4,5-trifluorobenzyl ester

InChI

InChI=1S/C20H27F3O4/c1-4-7-8-9-10-26-18(24)20(5-2,6-3)19(25)27-13-14-11-16(22)17(23)12-15(14)21/h11-12H,4-10,13H2,1-3H3

InChI Key

GRPOXDHMNCOPEH-UHFFFAOYSA-N

Formula

C20H27F3O4

SMILES

CCCCCCOC(=O)C(CC)(CC)C(=O)OCc1cc(F)c(F)cc1F

Molecular Weight¹

388.42

• 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°	50.99	kJ/mol	Joback Calculated Property
logPoct/wat	5.077		Crippen Calculated Property
McVol	289.090	ml/mol	McGowan Calculated Property
Inp	[2089.00; 2089.00]
Inp	2089.00		NIST
Inp	2089.00		NIST
Tboil	606.09	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	[886.90; 962.14]	J/mol×K	[809.84; 999.14]
Cp,gas	886.90	J/mol×K	809.84	Joback Calculated Property
Cp,gas	902.04	J/mol×K	841.39	Joback Calculated Property
Cp,gas	916.10	J/mol×K	872.94	Joback Calculated Property
Cp,gas	929.12	J/mol×K	904.49	Joback Calculated Property
Cp,gas	941.11	J/mol×K	936.04	Joback Calculated Property
Cp,gas	952.11	J/mol×K	967.59	Joback Calculated Property
Cp,gas	962.14	J/mol×K	999.14	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, hexyl 2,4,5-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.
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