Chemical Properties of Diethylmalonic acid, 3,4-difluorobenzyl octyl ester

InChI

InChI=1S/C22H32F2O4/c1-4-7-8-9-10-11-14-27-20(25)22(5-2,6-3)21(26)28-16-17-12-13-18(23)19(24)15-17/h12-13,15H,4-11,14,16H2,1-3H3

InChI Key

WGCZELMASVUQOV-UHFFFAOYSA-N

Formula

C22H32F2O4

SMILES

CCCCCCCCOC(=O)C(CC)(CC)C(=O)OCc1ccc(F)c(F)c1

Molecular Weight¹

398.48

• 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

Property	Value	Unit	Source
ΔfusH°	53.48	kJ/mol	Joback Calculated Property
log10WS	-6.19		Relay (1.0) Calculated Property
logPoct/wat	5.718		Crippen Calculated Property
McVol	315.500	ml/mol	McGowan Calculated Property
Inp	[2357.00; 2357.00]
Inp	2357.00		NIST
Inp	2357.00		NIST
Tboil	627.13	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 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	[997.79; 1076.84]	J/mol×K	[851.35; 1046.69]
Cp,gas	997.79	J/mol×K	851.35	Joback Calculated Property
Cp,gas	1013.84	J/mol×K	883.91	Joback Calculated Property
Cp,gas	1028.68	J/mol×K	916.46	Joback Calculated Property
Cp,gas	1042.37	J/mol×K	949.02	Joback Calculated Property
Cp,gas	1054.93	J/mol×K	981.58	Joback Calculated Property
Cp,gas	1066.40	J/mol×K	1014.13	Joback Calculated Property
Cp,gas	1076.84	J/mol×K	1046.69	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 3,4-difluorobenzyl octyl 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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