Chemical Properties of Diethylmalonic acid, pentafluorobenzyl undecyl ester

InChI

InChI=1S/C25H35F5O4/c1-4-7-8-9-10-11-12-13-14-15-33-23(31)25(5-2,6-3)24(32)34-16-17-18(26)20(28)22(30)21(29)19(17)27/h4-16H2,1-3H3

InChI Key

GWGSMNJBIXNHQD-UHFFFAOYSA-N

Formula

C25H35F5O4

SMILES

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

Molecular Weight¹

494.54

• 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).
• 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1702.14	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	66.16	kJ/mol	Joback Calculated Property
ΔvapH°	113.51	kJ/mol	Relay (1.0) Calculated Property
log10WS	-8.42		Relay (1.0) Calculated Property
logPoct/wat	7.306		Crippen Calculated Property
McVol	363.080	ml/mol	McGowan Calculated Property
Inp	[2451.00; 2451.00]
Inp	2451.00		NIST
Inp	2451.00		NIST
Tboil	646.09	K	Relay (1.0) Calculated Property
Tfus	323.43	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1213.22; 1290.70]	J/mol×K	[968.68; 1191.75]
Cp,gas	1213.22	J/mol×K	968.68	Joback Calculated Property
Cp,gas	1229.73	J/mol×K	1005.86	Joback Calculated Property
Cp,gas	1244.75	J/mol×K	1043.04	Joback Calculated Property
Cp,gas	1258.30	J/mol×K	1080.21	Joback Calculated Property
Cp,gas	1270.44	J/mol×K	1117.39	Joback Calculated Property
Cp,gas	1281.23	J/mol×K	1154.57	Joback Calculated Property
Cp,gas	1290.70	J/mol×K	1191.75	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, pentafluorobenzyl undecyl 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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