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

InChI

InChI=1S/C31H49F3O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-37-29(35)31(5-2,6-3)30(36)38-24-25-22-27(33)28(34)23-26(25)32/h22-23H,4-21,24H2,1-3H3

InChI Key

FKRCPQUFMSSHME-UHFFFAOYSA-N

Formula

C31H49F3O4

SMILES

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

Molecular Weight¹

542.71

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	1.2991		Relay (1.0) Calculated Property
ΔfG°	-755.77	kJ/mol	Joback Calculated Property
ΔfH°gas	-1546.73	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	76.32	kJ/mol	Joback Calculated Property
ΔvapH°	138.15	kJ/mol	Relay (1.0) Calculated Property
IE	9.16	eV	Relay (1.0) Calculated Property
log10WS	-9.10		Relay (1.0) Calculated Property
logPoct/wat	9.368		Crippen Calculated Property
McVol	444.080	ml/mol	McGowan Calculated Property
Pc	646.80	kPa	Joback Calculated Property
Inp	[3115.00; 3115.00]
Inp	3115.00		NIST
Inp	3115.00		NIST
Tboil	689.47	K	Relay (1.0) Calculated Property
Tc	888.87	K	Relay (1.0) Calculated Property
Tfus	332.37	K	Relay (1.0) Calculated Property
Vc	1.647	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1578.41; 1666.50]	J/mol×K	[1097.46; 1377.66]
Cp,gas	1578.41	J/mol×K	1097.46	Joback Calculated Property
Cp,gas	1598.32	J/mol×K	1144.16	Joback Calculated Property
Cp,gas	1615.91	J/mol×K	1190.86	Joback Calculated Property
Cp,gas	1631.36	J/mol×K	1237.56	Joback Calculated Property
Cp,gas	1644.83	J/mol×K	1284.26	Joback Calculated Property
Cp,gas	1656.49	J/mol×K	1330.96	Joback Calculated Property
Cp,gas	1666.50	J/mol×K	1377.66	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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