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

InChI

InChI=1S/C18H24F2O4/c1-5-18(6-2,16(21)23-10-12(3)4)17(22)24-11-13-7-8-14(19)15(20)9-13/h7-9,12H,5-6,10-11H2,1-4H3

InChI Key

ZICCWDANXNQPTP-UHFFFAOYSA-N

Formula

C18H24F2O4

SMILES

CCC(CC)(C(=O)OCc1ccc(F)c(F)c1)C(=O)OCC(C)C

Molecular Weight¹

342.38

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-663.23	kJ/mol	Joback Calculated Property
ΔfH°gas	-1097.11	kJ/mol	Joback Calculated Property
ΔfusH°	36.44	kJ/mol	Joback Calculated Property
ΔvapH°	74.26	kJ/mol	Joback Calculated Property
log10WS	-4.86		Crippen Calculated Property
logPoct/wat	4.014		Crippen Calculated Property
McVol	259.140	ml/mol	McGowan Calculated Property
Pc	1461.25	kPa	Joback Calculated Property
Inp	[1922.00; 1922.00]
Inp	1922.00		NIST
Inp	1922.00		NIST
Tboil	795.33	K	Joback Calculated Property
Tc	993.67	K	Joback Calculated Property
Tfus	477.00	K	Joback Calculated Property
Vc	1.002	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[777.72; 852.71]	J/mol×K	[795.33; 993.67]
Cp,gas	777.72	J/mol×K	795.33	Joback Calculated Property
Cp,gas	792.68	J/mol×K	828.39	Joback Calculated Property
Cp,gas	806.62	J/mol×K	861.44	Joback Calculated Property
Cp,gas	819.56	J/mol×K	894.50	Joback Calculated Property
Cp,gas	831.54	J/mol×K	927.56	Joback Calculated Property
Cp,gas	842.58	J/mol×K	960.61	Joback Calculated Property
Cp,gas	852.71	J/mol×K	993.67	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 3,4-difluorobenzyl isobutyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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