Chemical Properties of Diethylmalonic acid, dipentafluorobenzyl ester

InChI

InChI=1S/C21H14F10O4/c1-3-21(4-2,19(32)34-5-7-9(22)13(26)17(30)14(27)10(7)23)20(33)35-6-8-11(24)15(28)18(31)16(29)12(8)25/h3-6H2,1-2H3

InChI Key

AXWJURRSJIOQFZ-UHFFFAOYSA-N

Formula

C21H14F10O4

SMILES

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

Molecular Weight¹

520.32

• 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	0.9372		Relay (1.0) Calculated Property
ΔfG°	-2158.64	kJ/mol	Joback Calculated Property
ΔfH°gas	-2148.61	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	63.30	kJ/mol	Joback Calculated Property
ΔvapH°	104.57	kJ/mol	Relay (1.0) Calculated Property
IE	9.42	eV	Relay (1.0) Calculated Property
log10WS	-9.12		Relay (1.0) Calculated Property
logPoct/wat	5.671		Crippen Calculated Property
McVol	291.810	ml/mol	McGowan Calculated Property
Pc	1067.27	kPa	Joback Calculated Property
Inp	[2026.00; 2026.00]
Inp	2026.00		NIST
Inp	2026.00		NIST
Tboil	621.57	K	Relay (1.0) Calculated Property
Tc	816.87	K	Relay (1.0) Calculated Property
Tfus	372.56	K	Relay (1.0) Calculated Property
Vc	1.065	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[900.68; 948.47]	J/mol×K	[925.09; 1133.14]
Cp,gas	900.68	J/mol×K	925.09	Joback Calculated Property
Cp,gas	911.43	J/mol×K	959.76	Joback Calculated Property
Cp,gas	921.05	J/mol×K	994.44	Joback Calculated Property
Cp,gas	929.56	J/mol×K	1029.11	Joback Calculated Property
Cp,gas	936.96	J/mol×K	1063.79	Joback Calculated Property
Cp,gas	943.26	J/mol×K	1098.46	Joback Calculated Property
Cp,gas	948.47	J/mol×K	1133.14	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, dipentafluorobenzyl ester.

Sources

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

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