Chemical Properties of Diethylmalonic acid, monochloride, 2,4,5-trifluorobenzyl ester

InChI

InChI=1S/C14H14ClF3O3/c1-3-14(4-2,12(15)19)13(20)21-7-8-5-10(17)11(18)6-9(8)16/h5-6H,3-4,7H2,1-2H3

InChI Key

OIMREWLLSOERQW-UHFFFAOYSA-N

Formula

C14H14ClF3O3

SMILES

CCC(CC)(C(=O)Cl)C(=O)OCc1cc(F)c(F)cc1F

Molecular Weight¹

322.71

• 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).
• 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
ΔfG°	-805.84	kJ/mol	Joback Calculated Property
ΔfH°gas	-1100.37	kJ/mol	Joback Calculated Property
ΔfusH°	35.30	kJ/mol	Joback Calculated Property
ΔvapH°	67.56	kJ/mol	Joback Calculated Property
log10WS	-4.83		Crippen Calculated Property
logPoct/wat	3.719		Crippen Calculated Property
McVol	210.920	ml/mol	McGowan Calculated Property
Pc	1857.91	kPa	Joback Calculated Property
Inp	[1692.00; 1692.00]
Inp	1692.00		NIST
Inp	1692.00		NIST
Tboil	723.51	K	Joback Calculated Property
Tc	922.66	K	Joback Calculated Property
Tfus	467.72	K	Joback Calculated Property
Vc	0.834	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[563.86; 624.58]	J/mol×K	[723.51; 922.66]
Cp,gas	563.86	J/mol×K	723.51	Joback Calculated Property
Cp,gas	575.89	J/mol×K	756.70	Joback Calculated Property
Cp,gas	587.11	J/mol×K	789.89	Joback Calculated Property
Cp,gas	597.56	J/mol×K	823.09	Joback Calculated Property
Cp,gas	607.28	J/mol×K	856.28	Joback Calculated Property
Cp,gas	616.27	J/mol×K	889.47	Joback Calculated Property
Cp,gas	624.58	J/mol×K	922.66	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, monochloride, 2,4,5-trifluorobenzyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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