Chemical Properties of Diethylmalonic acid, monochloride, pentafluorobenzyl ester

InChI

InChI=1S/C14H12ClF5O3/c1-3-14(4-2,12(15)21)13(22)23-5-6-7(16)9(18)11(20)10(19)8(6)17/h3-5H2,1-2H3

InChI Key

HYUVVJFEDWDPOO-UHFFFAOYSA-N

Formula

C14H12ClF5O3

SMILES

CCC(CC)(C(=O)Cl)C(=O)OCc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

358.69

• 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°	42.26	kJ/mol	Joback Calculated Property
logPoct/wat	3.997		Crippen Calculated Property
McVol	214.460	ml/mol	McGowan Calculated Property
Inp	[1583.00; 1583.00]
Inp	1583.00		NIST
Inp	1583.00		NIST
Tboil	538.48	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	[328.17; 650.09]	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			7.93930e+01
Coefficient B			1.06624e+00
Coefficient C			-5.94700e-04
Coefficient D			9.91600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	328.17	J/mol×K	273.00	Calculated Property
Cp,gas	386.56	J/mol×K	353.78	Calculated Property
Cp,gas	438.57	J/mol×K	434.56	Calculated Property
Cp,gas	484.50	J/mol×K	515.33	Calculated Property
Cp,gas	524.67	J/mol×K	596.11	Calculated Property
Cp,gas	559.39	J/mol×K	676.89	Calculated Property
Cp,gas	588.98	J/mol×K	757.67	Calculated Property
Cp,gas	613.76	J/mol×K	838.44	Calculated Property
Cp,gas	634.02	J/mol×K	919.22	Calculated Property
Cp,gas	650.09	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, monochloride, 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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