Chemical Properties of Diethylmalonic acid, ethyl pentafluorobenzyl ester

InChI

InChI=1S/C16H17F5O4/c1-4-16(5-2,14(22)24-6-3)15(23)25-7-8-9(17)11(19)13(21)12(20)10(8)18/h4-7H2,1-3H3

InChI Key

IHJXMRKEGKMCMD-UHFFFAOYSA-N

Formula

C16H17F5O4

SMILES

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

Molecular Weight¹

368.30

• 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	0.7585		Relay (1.0) Calculated Property
ΔfG°	-1290.95	kJ/mol	Joback Calculated Property
ΔfH°gas	-1539.05	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	42.85	kJ/mol	Joback Calculated Property
ΔvapH°	85.37	kJ/mol	Relay (1.0) Calculated Property
IE	9.30	eV	Relay (1.0) Calculated Property
log10WS	-5.81		Relay (1.0) Calculated Property
logPoct/wat	3.795		Crippen Calculated Property
McVol	236.270	ml/mol	McGowan Calculated Property
Pc	1465.73	kPa	Joback Calculated Property
Inp	[1622.00; 1622.00]
Inp	1622.00		NIST
Inp	1622.00		NIST
Tboil	558.33	K	Relay (1.0) Calculated Property
Tc	749.42	K	Relay (1.0) Calculated Property
Tfus	316.00	K	Relay (1.0) Calculated Property
Vc	0.857	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[685.54; 749.51]	J/mol×K	[762.76; 947.11]
Cp,gas	685.54	J/mol×K	762.76	Joback Calculated Property
Cp,gas	698.11	J/mol×K	793.48	Joback Calculated Property
Cp,gas	709.91	J/mol×K	824.21	Joback Calculated Property
Cp,gas	720.94	J/mol×K	854.93	Joback Calculated Property
Cp,gas	731.22	J/mol×K	885.66	Joback Calculated Property
Cp,gas	740.74	J/mol×K	916.38	Joback Calculated Property
Cp,gas	749.51	J/mol×K	947.11	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, ethyl pentafluorobenzyl ester.

Sources

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

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