Chemical Properties of Diethylmalonic acid, di(4-trifluoromethylbenzyl) ester

InChI

InChI=1S/C23H22F6O4/c1-3-21(4-2,19(30)32-13-15-5-9-17(10-6-15)22(24,25)26)20(31)33-14-16-7-11-18(12-8-16)23(27,28)29/h5-12H,3-4,13-14H2,1-2H3

InChI Key

MCWGFITXDWIRIW-UHFFFAOYSA-N

Formula

C23H22F6O4

SMILES

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

Molecular Weight¹

476.41

• 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°	-1279.84	kJ/mol	Joback Calculated Property
ΔfH°gas	-1760.44	kJ/mol	Joback Calculated Property
ΔfusH°	44.44	kJ/mol	Joback Calculated Property
ΔvapH°	82.19	kJ/mol	Joback Calculated Property
log10WS	-7.50		Crippen Calculated Property
logPoct/wat	6.317		Crippen Calculated Property
McVol	312.910	ml/mol	McGowan Calculated Property
Pc	1176.85	kPa	Joback Calculated Property
Inp	[2279.00; 2279.00]
Inp	2279.00		NIST
Inp	2279.00		NIST
Tboil	927.47	K	Joback Calculated Property
Tc	1140.44	K	Joback Calculated Property
Tfus	581.97	K	Joback Calculated Property
Vc	1.230	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[999.90; 1062.77]	J/mol×K	[927.47; 1140.44]
Cp,gas	999.90	J/mol×K	927.47	Joback Calculated Property
Cp,gas	1012.54	J/mol×K	962.97	Joback Calculated Property
Cp,gas	1024.17	J/mol×K	998.46	Joback Calculated Property
Cp,gas	1034.91	J/mol×K	1033.96	Joback Calculated Property
Cp,gas	1044.85	J/mol×K	1069.45	Joback Calculated Property
Cp,gas	1054.11	J/mol×K	1104.95	Joback Calculated Property
Cp,gas	1062.77	J/mol×K	1140.44	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, di(4-trifluoromethylbenzyl) ester.

Sources

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

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