Chemical Properties of Diethylmalonic acid, hexyl 4-trifluoromethylbenzyl ester

InChI

InChI=1S/C21H29F3O4/c1-4-7-8-9-14-27-18(25)20(5-2,6-3)19(26)28-15-16-10-12-17(13-11-16)21(22,23)24/h10-13H,4-9,14-15H2,1-3H3

InChI Key

JGODUDZMZWRXBW-UHFFFAOYSA-N

Formula

C21H29F3O4

SMILES

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

Molecular Weight¹

402.45

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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

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 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	[450.62; 1021.54]	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			-1.56620e+01
Coefficient B			2.03786e+00
Coefficient C			-1.28636e-03
Coefficient D			2.85700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	450.62	J/mol×K	273.00	Calculated Property
Cp,gas	556.94	J/mol×K	353.78	Calculated Property
Cp,gas	650.43	J/mol×K	434.56	Calculated Property
Cp,gas	732.00	J/mol×K	515.33	Calculated Property
Cp,gas	802.54	J/mol×K	596.11	Calculated Property
Cp,gas	862.97	J/mol×K	676.89	Calculated Property
Cp,gas	914.17	J/mol×K	757.67	Calculated Property
Cp,gas	957.07	J/mol×K	838.44	Calculated Property
Cp,gas	992.56	J/mol×K	919.22	Calculated Property
Cp,gas	1021.54	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, hexyl 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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