Chemical Properties of Diethylmalonic acid, di(3,4-difluorobenzyl) ester

InChI

InChI=1S/C21H20F4O4/c1-3-21(4-2,19(26)28-11-13-5-7-15(22)17(24)9-13)20(27)29-12-14-6-8-16(23)18(25)10-14/h5-10H,3-4,11-12H2,1-2H3

InChI Key

NZOARJUISVSUFV-UHFFFAOYSA-N

Formula

C21H20F4O4

SMILES

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

Molecular Weight¹

412.37

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.8421		Relay (1.0) Calculated Property
ΔfG°	-932.00	kJ/mol	Joback Calculated Property
ΔfH°gas	-1266.88	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	47.15	kJ/mol	Joback Calculated Property
ΔvapH°	110.02	kJ/mol	Relay (1.0) Calculated Property
IE	8.82	eV	Relay (1.0) Calculated Property
log10WS	-6.08		Relay (1.0) Calculated Property
logPoct/wat	4.836		Crippen Calculated Property
McVol	281.190	ml/mol	McGowan Calculated Property
Pc	1370.73	kPa	Joback Calculated Property
Inp	[2347.00; 2347.00]
Inp	2347.00		NIST
Inp	2347.00		NIST
Tboil	634.50	K	Relay (1.0) Calculated Property
Tc	868.40	K	Relay (1.0) Calculated Property
Tfus	328.41	K	Relay (1.0) Calculated Property
Vc	1.004	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[865.59; 924.61]	J/mol×K	[899.59; 1110.72]
Cp,gas	865.59	J/mol×K	899.59	Joback Calculated Property
Cp,gas	878.08	J/mol×K	934.78	Joback Calculated Property
Cp,gas	889.46	J/mol×K	969.97	Joback Calculated Property
Cp,gas	899.76	J/mol×K	1005.15	Joback Calculated Property
Cp,gas	909.02	J/mol×K	1040.34	Joback Calculated Property
Cp,gas	917.29	J/mol×K	1075.53	Joback Calculated Property
Cp,gas	924.61	J/mol×K	1110.72	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, di(3,4-difluorobenzyl) ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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