Chemical Properties of Diethylmalonic acid, monochloride, pentafluorobenzyl ester

InChI

InChI=1S/C14H12ClF5O3/c1-3-14(4-2,12(15)21)13(22)23-5-6-7(16)9(18)11(20)10(19)8(6)17/h3-5H2,1-2H3

InChI Key

HYUVVJFEDWDPOO-UHFFFAOYSA-N

Formula

C14H12ClF5O3

SMILES

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

Molecular Weight¹

358.69

• 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	0.6843		Relay (1.0) Calculated Property
ΔfG°	-1214.72	kJ/mol	Joback Calculated Property
ΔfH°gas	-1309.58	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.68	kJ/mol	Joback Calculated Property
ΔvapH°	76.87	kJ/mol	Relay (1.0) Calculated Property
IE	9.44	eV	Relay (1.0) Calculated Property
log10WS	-6.00		Relay (1.0) Calculated Property
logPoct/wat	3.997		Crippen Calculated Property
McVol	214.460	ml/mol	McGowan Calculated Property
Pc	1679.66	kPa	Joback Calculated Property
Inp	[1583.00; 1583.00]
Inp	1583.00		NIST
Inp	1583.00		NIST
Tboil	538.48	K	Relay (1.0) Calculated Property
Tc	746.12	K	Relay (1.0) Calculated Property
Tfus	339.37	K	Relay (1.0) Calculated Property
Vc	0.760	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[577.09; 632.69]	J/mol×K	[732.01; 920.30]
Cp,gas	577.09	J/mol×K	732.01	Joback Calculated Property
Cp,gas	588.01	J/mol×K	763.39	Joback Calculated Property
Cp,gas	598.25	J/mol×K	794.77	Joback Calculated Property
Cp,gas	607.82	J/mol×K	826.16	Joback Calculated Property
Cp,gas	616.74	J/mol×K	857.54	Joback Calculated Property
Cp,gas	625.02	J/mol×K	888.92	Joback Calculated Property
Cp,gas	632.69	J/mol×K	920.30	Joback Calculated Property

Similar Compounds

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

Sources

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

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