Chemical Properties of Diethylmalonic acid, 2-fluoro-3-trifluoromethylphenyl heptadecyl ester

InChI

InChI=1S/C31H48F4O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-38-28(36)30(5-2,6-3)29(37)39-26-23-21-22-25(27(26)32)31(33,34)35/h21-23H,4-20,24H2,1-3H3

InChI Key

TXCRMBUUATWLFF-UHFFFAOYSA-N

Formula

C31H48F4O4

SMILES

CCCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1cccc(C(F)(F)F)c1F

Molecular Weight¹

560.70

• 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°	-938.11	kJ/mol	Joback Calculated Property
ΔfH°gas	-1761.12	kJ/mol	Joback Calculated Property
ΔfusH°	72.38	kJ/mol	Joback Calculated Property
ΔvapH°	100.65	kJ/mol	Joback Calculated Property
log10WS	-11.05		Crippen Calculated Property
logPoct/wat	9.971		Crippen Calculated Property
McVol	445.850	ml/mol	McGowan Calculated Property
Pc	643.20	kPa	Joback Calculated Property
Inp	[3098.00; 3098.00]
Inp	3098.00		NIST
Inp	3098.00		NIST
Tboil	1088.52	K	Joback Calculated Property
Tc	1363.02	K	Joback Calculated Property
Tfus	642.11	K	Joback Calculated Property
Vc	1.762	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1585.84; 1684.62]	J/mol×K	[1088.52; 1363.02]
Cp,gas	1585.84	J/mol×K	1088.52	Joback Calculated Property
Cp,gas	1606.23	J/mol×K	1134.27	Joback Calculated Property
Cp,gas	1624.77	J/mol×K	1180.02	Joback Calculated Property
Cp,gas	1641.67	J/mol×K	1225.77	Joback Calculated Property
Cp,gas	1657.13	J/mol×K	1271.52	Joback Calculated Property
Cp,gas	1671.37	J/mol×K	1317.27	Joback Calculated Property
Cp,gas	1684.62	J/mol×K	1363.02	Joback Calculated Property

Similar Compounds

Find more compounds similar to Diethylmalonic acid, 2-fluoro-3-trifluoromethylphenyl heptadecyl ester.

Sources

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

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