Chemical Properties of Diethylmalonic acid, ethyl 4-trifluoromethylbenzyl ester

InChI

InChI=1S/C17H21F3O4/c1-4-16(5-2,14(21)23-6-3)15(22)24-11-12-7-9-13(10-8-12)17(18,19)20/h7-10H,4-6,11H2,1-3H3

InChI Key

USMAWAWQDRDIJE-UHFFFAOYSA-N

Formula

C17H21F3O4

SMILES

CCOC(=O)C(CC)(CC)C(=O)OCc1ccc(C(F)(F)F)cc1

Molecular Weight¹

346.34

• 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°	-851.55	kJ/mol	Joback Calculated Property
ΔfH°gas	-1264.58	kJ/mol	Joback Calculated Property
ΔfusH°	33.42	kJ/mol	Joback Calculated Property
ΔvapH°	69.64	kJ/mol	Joback Calculated Property
log10WS	-4.71		Crippen Calculated Property
logPoct/wat	4.118		Crippen Calculated Property
McVol	246.820	ml/mol	McGowan Calculated Property
Pc	1551.22	kPa	Joback Calculated Property
Inp	[1787.00; 1787.00]
Inp	1787.00		NIST
Inp	1787.00		NIST
Tboil	763.95	K	Joback Calculated Property
Tc	960.67	K	Joback Calculated Property
Tfus	471.22	K	Joback Calculated Property
Vc	0.960	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[731.15; 803.18]	J/mol×K	[763.95; 960.67]
Cp,gas	731.15	J/mol×K	763.95	Joback Calculated Property
Cp,gas	745.48	J/mol×K	796.74	Joback Calculated Property
Cp,gas	758.81	J/mol×K	829.52	Joback Calculated Property
Cp,gas	771.20	J/mol×K	862.31	Joback Calculated Property
Cp,gas	782.70	J/mol×K	895.10	Joback Calculated Property
Cp,gas	793.34	J/mol×K	927.88	Joback Calculated Property
Cp,gas	803.18	J/mol×K	960.67	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, ethyl 4-trifluoromethylbenzyl ester.

Sources

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

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