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

InChI

InChI=1S/C16H20F2O4/c1-4-16(5-2,14(19)21-6-3)15(20)22-10-11-7-8-12(17)13(18)9-11/h7-9H,4-6,10H2,1-3H3

InChI Key

HIBNRAXLMZAGIG-UHFFFAOYSA-N

Formula

C16H20F2O4

SMILES

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

Molecular Weight¹

314.32

• 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	0.7064		Relay (1.0) Calculated Property
ΔfG°	-677.63	kJ/mol	Joback Calculated Property
ΔfH°gas	-1094.66	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.78	kJ/mol	Joback Calculated Property
ΔvapH°	86.59	kJ/mol	Relay (1.0) Calculated Property
IE	8.87	eV	Relay (1.0) Calculated Property
log10WS	-4.25		Relay (1.0) Calculated Property
logPoct/wat	3.377		Crippen Calculated Property
McVol	230.960	ml/mol	McGowan Calculated Property
Pc	1690.72	kPa	Joback Calculated Property
Inp	[1796.00; 1796.00]
Inp	1796.00		NIST
Inp	1796.00		NIST
Tboil	569.98	K	Relay (1.0) Calculated Property
Tc	771.05	K	Relay (1.0) Calculated Property
Tfus	287.00	K	Relay (1.0) Calculated Property
Vc	0.825	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[665.21; 736.87]	J/mol×K	[750.01; 947.40]
Cp,gas	665.21	J/mol×K	750.01	Joback Calculated Property
Cp,gas	679.40	J/mol×K	782.91	Joback Calculated Property
Cp,gas	692.66	J/mol×K	815.81	Joback Calculated Property
Cp,gas	705.02	J/mol×K	848.70	Joback Calculated Property
Cp,gas	716.49	J/mol×K	881.60	Joback Calculated Property
Cp,gas	727.10	J/mol×K	914.50	Joback Calculated Property
Cp,gas	736.87	J/mol×K	947.40	Joback Calculated Property

Similar Compounds

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

Sources

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

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