Chemical Properties of Diethylmalonic acid, 3,4-difluorobenzyl heptyl ester

InChI

InChI=1S/C21H30F2O4/c1-4-7-8-9-10-13-26-19(24)21(5-2,6-3)20(25)27-15-16-11-12-17(22)18(23)14-16/h11-12,14H,4-10,13,15H2,1-3H3

InChI Key

GPTXZZDAXLEGSA-UHFFFAOYSA-N

Formula

C21H30F2O4

SMILES

CCCCCCCOC(=O)C(CC)(CC)C(=O)OCc1ccc(F)c(F)c1

Molecular Weight¹

384.46

• 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°	-635.53	kJ/mol	Joback Calculated Property
ΔfH°gas	-1153.75	kJ/mol	Joback Calculated Property
ΔfusH°	47.73	kJ/mol	Joback Calculated Property
ΔvapH°	81.32	kJ/mol	Joback Calculated Property
log10WS	-6.36		Crippen Calculated Property
logPoct/wat	5.328		Crippen Calculated Property
McVol	301.410	ml/mol	McGowan Calculated Property
Pc	1179.28	kPa	Joback Calculated Property
Inp	[2251.00; 2251.00]
Inp	2251.00		NIST
Inp	2251.00		NIST
Tboil	864.41	K	Joback Calculated Property
Tc	1063.63	K	Joback Calculated Property
Tfus	525.81	K	Joback Calculated Property
Vc	1.177	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[951.84; 1029.62]	J/mol×K	[864.41; 1063.63]
Cp,gas	951.84	J/mol×K	864.41	Joback Calculated Property
Cp,gas	967.46	J/mol×K	897.61	Joback Calculated Property
Cp,gas	981.96	J/mol×K	930.82	Joback Calculated Property
Cp,gas	995.39	J/mol×K	964.02	Joback Calculated Property
Cp,gas	1007.79	J/mol×K	997.22	Joback Calculated Property
Cp,gas	1019.19	J/mol×K	1030.43	Joback Calculated Property
Cp,gas	1029.62	J/mol×K	1063.63	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 3,4-difluorobenzyl heptyl ester.

Sources

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

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