Chemical Properties of Diethylmalonic acid, pentafluorophenyl propyl ester

InChI

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

InChI Key

MWXHLBVEWXMFPO-UHFFFAOYSA-N

Formula

C16H17F5O4

SMILES

CCCOC(=O)C(CC)(CC)C(=O)Oc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

368.30

• 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	-1514.61	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	46.02	kJ/mol	Joback Calculated Property
ΔvapH°	83.01	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	4.047		Crippen Calculated Property
McVol	236.270	ml/mol	McGowan Calculated Property
Inp	[1637.00; 1637.00]
Inp	1637.00		NIST
Inp	1637.00		NIST
Tboil	540.12	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	[372.61; 764.09]	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			8.27340e+01
Coefficient B			1.22266e+00
Coefficient C			-6.07200e-04
Coefficient D			6.59000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	372.61	J/mol×K	273.00	Calculated Property
Cp,gas	442.21	J/mol×K	353.78	Calculated Property
Cp,gas	504.79	J/mol×K	434.56	Calculated Property
Cp,gas	560.58	J/mol×K	515.33	Calculated Property
Cp,gas	609.77	J/mol×K	596.11	Calculated Property
Cp,gas	652.57	J/mol×K	676.89	Calculated Property
Cp,gas	689.20	J/mol×K	757.67	Calculated Property
Cp,gas	719.85	J/mol×K	838.44	Calculated Property
Cp,gas	744.75	J/mol×K	919.22	Calculated Property
Cp,gas	764.09	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, pentafluorophenyl propyl 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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