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

InChI

InChI=1S/C20H27F3O4/c1-4-7-8-9-10-26-18(24)20(5-2,6-3)19(25)27-13-14-11-16(22)17(23)12-15(14)21/h11-12H,4-10,13H2,1-3H3

InChI Key

GRPOXDHMNCOPEH-UHFFFAOYSA-N

Formula

C20H27F3O4

SMILES

CCCCCCOC(=O)C(CC)(CC)C(=O)OCc1cc(F)c(F)cc1F

Molecular Weight¹

388.42

• 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°	-848.39	kJ/mol	Joback Calculated Property
ΔfH°gas	-1340.69	kJ/mol	Joback Calculated Property
ΔfusH°	47.83	kJ/mol	Joback Calculated Property
ΔvapH°	78.94	kJ/mol	Joback Calculated Property
log10WS	-6.27		Crippen Calculated Property
logPoct/wat	5.077		Crippen Calculated Property
McVol	289.090	ml/mol	McGowan Calculated Property
Pc	1208.99	kPa	Joback Calculated Property
Inp	[2089.00; 2089.00]
Inp	2089.00		NIST
Inp	2089.00		NIST
Tboil	845.78	K	Joback Calculated Property
Tc	1040.99	K	Joback Calculated Property
Tfus	527.65	K	Joback Calculated Property
Vc	1.139	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[899.45; 973.99]	J/mol×K	[845.78; 1040.99]
Cp,gas	899.45	J/mol×K	845.78	Joback Calculated Property
Cp,gas	914.37	J/mol×K	878.31	Joback Calculated Property
Cp,gas	928.26	J/mol×K	910.85	Joback Calculated Property
Cp,gas	941.14	J/mol×K	943.38	Joback Calculated Property
Cp,gas	953.03	J/mol×K	975.92	Joback Calculated Property
Cp,gas	963.97	J/mol×K	1008.45	Joback Calculated Property
Cp,gas	973.99	J/mol×K	1040.99	Joback Calculated Property

Similar Compounds

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

Sources

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

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