Chemical Properties of Diethylmalonic acid, 2-fluoro-3-trifluoromethylphenyl hexadecyl ester

InChI

InChI=1S/C30H46F4O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-23-37-27(35)29(5-2,6-3)28(36)38-25-22-20-21-24(26(25)31)30(32,33)34/h20-22H,4-19,23H2,1-3H3

InChI Key

CRKPUWGWNIKFPI-UHFFFAOYSA-N

Formula

C30H46F4O4

SMILES

CCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1cccc(C(F)(F)F)c1F

Molecular Weight¹

546.68

• 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°	72.95	kJ/mol	Joback Calculated Property
logPoct/wat	9.581		Crippen Calculated Property
McVol	431.760	ml/mol	McGowan Calculated Property
Inp	[2998.00; 2998.00]
Inp	2998.00		NIST
Inp	2998.00		NIST
Tboil	686.29	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[652.29; 1489.89]	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			-3.45300e+00
Coefficient B			2.84516e+00
Coefficient C			-1.72532e-03
Coefficient D			3.73500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	652.29	J/mol×K	273.00	Calculated Property
Cp,gas	803.70	J/mol×K	353.78	Calculated Property
Cp,gas	937.77	J/mol×K	434.56	Calculated Property
Cp,gas	1055.68	J/mol×K	515.33	Calculated Property
Cp,gas	1158.61	J/mol×K	596.11	Calculated Property
Cp,gas	1247.74	J/mol×K	676.89	Calculated Property
Cp,gas	1324.25	J/mol×K	757.67	Calculated Property
Cp,gas	1389.32	J/mol×K	838.44	Calculated Property
Cp,gas	1444.14	J/mol×K	919.22	Calculated Property
Cp,gas	1489.89	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 2-fluoro-3-trifluoromethylphenyl hexadecyl 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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