Chemical Properties of Diethylmalonic acid, pentafluorobenzyl pentyl ester

InChI

InChI=1S/C19H23F5O4/c1-4-7-8-9-27-17(25)19(5-2,6-3)18(26)28-10-11-12(20)14(22)16(24)15(23)13(11)21/h4-10H2,1-3H3

InChI Key

VLKHRYMKXCVBRU-UHFFFAOYSA-N

Formula

C19H23F5O4

SMILES

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

Molecular Weight¹

410.38

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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
ΔfH°gas	-1589.97	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	53.79	kJ/mol	Joback Calculated Property
ΔvapH°	92.22	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	4.965		Crippen Calculated Property
McVol	278.540	ml/mol	McGowan Calculated Property
Inp	[1874.00; 1874.00]
Inp	1874.00		NIST
Inp	1874.00		NIST
Tboil	590.54	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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	[436.25; 918.87]	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			8.00070e+01
Coefficient B			1.50766e+00
Coefficient C			-7.70400e-04
Coefficient D			1.01600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	436.25	J/mol×K	273.00	Calculated Property
Cp,gas	521.46	J/mol×K	353.78	Calculated Property
Cp,gas	598.03	J/mol×K	434.56	Calculated Property
Cp,gas	666.27	J/mol×K	515.33	Calculated Property
Cp,gas	726.50	J/mol×K	596.11	Calculated Property
Cp,gas	779.05	J/mol×K	676.89	Calculated Property
Cp,gas	824.25	J/mol×K	757.67	Calculated Property
Cp,gas	862.40	J/mol×K	838.44	Calculated Property
Cp,gas	893.83	J/mol×K	919.22	Calculated Property
Cp,gas	918.87	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, pentafluorobenzyl pentyl 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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