Chemical Properties of Diethylmalonic acid, ethyl 3,4,5-trifluorobenzyl ester

InChI

InChI=1S/C16H19F3O4/c1-4-16(5-2,14(20)22-6-3)15(21)23-9-10-7-11(17)13(19)12(18)8-10/h7-8H,4-6,9H2,1-3H3

InChI Key

QXLMXISDEWZNRB-UHFFFAOYSA-N

Formula

C16H19F3O4

SMILES

CCOC(=O)C(CC)(CC)C(=O)OCc1cc(F)c(F)c(F)c1

Molecular Weight¹

332.31

• 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°	-882.07	kJ/mol	Joback Calculated Property
ΔfH°gas	-1258.13	kJ/mol	Joback Calculated Property
ΔfusH°	37.47	kJ/mol	Joback Calculated Property
ΔvapH°	70.04	kJ/mol	Joback Calculated Property
log10WS	-4.60		Crippen Calculated Property
logPoct/wat	3.517		Crippen Calculated Property
McVol	232.730	ml/mol	McGowan Calculated Property
Pc	1610.29	kPa	Joback Calculated Property
Inp	[1761.00; 1761.00]
Inp	1761.00		NIST
Inp	1761.00		NIST
Tboil	754.26	K	Joback Calculated Property
Tc	946.60	K	Joback Calculated Property
Tfus	482.57	K	Joback Calculated Property
Vc	0.914	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[672.04; 740.89]	J/mol×K	[754.26; 946.60]
Cp,gas	672.04	J/mol×K	754.26	Joback Calculated Property
Cp,gas	685.63	J/mol×K	786.32	Joback Calculated Property
Cp,gas	698.35	J/mol×K	818.37	Joback Calculated Property
Cp,gas	710.22	J/mol×K	850.43	Joback Calculated Property
Cp,gas	721.25	J/mol×K	882.48	Joback Calculated Property
Cp,gas	731.47	J/mol×K	914.54	Joback Calculated Property
Cp,gas	740.89	J/mol×K	946.60	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, ethyl 3,4,5-trifluorobenzyl ester.

Sources

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

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