Chemical Properties of Diethylmalonic acid, ethyl pentafluorobenzyl ester

InChI

InChI=1S/C16H17F5O4/c1-4-16(5-2,14(22)24-6-3)15(23)25-7-8-9(17)11(19)13(21)12(20)10(8)18/h4-7H2,1-3H3

InChI Key

IHJXMRKEGKMCMD-UHFFFAOYSA-N

Formula

C16H17F5O4

SMILES

CCOC(=O)C(CC)(CC)C(=O)OCc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

368.30

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	46.02	kJ/mol	Joback Calculated Property
IE	9.30	eV	Relay (1.0) Calculated Property
logPoct/wat	3.795		Crippen Calculated Property
McVol	236.270	ml/mol	McGowan Calculated Property
Inp	[1622.00; 1622.00]
Inp	1622.00		NIST
Inp	1622.00		NIST
Tboil	558.33	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, 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	[675.93; 741.03]	J/mol×K	[726.82; 905.91]
Cp,gas	675.93	J/mol×K	726.82	Joback Calculated Property
Cp,gas	688.78	J/mol×K	756.67	Joback Calculated Property
Cp,gas	700.82	J/mol×K	786.52	Joback Calculated Property
Cp,gas	712.06	J/mol×K	816.36	Joback Calculated Property
Cp,gas	722.50	J/mol×K	846.21	Joback Calculated Property
Cp,gas	732.15	J/mol×K	876.06	Joback Calculated Property
Cp,gas	741.03	J/mol×K	905.91	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, ethyl pentafluorobenzyl 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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