Chemical Properties of Sebacic acid, heptyl 2,3,6-trifluorobenzyl ester

InChI

InChI=1S/C24H35F3O4/c1-2-3-4-9-12-17-30-22(28)13-10-7-5-6-8-11-14-23(29)31-18-19-20(25)15-16-21(26)24(19)27/h15-16H,2-14,17-18H2,1H3

InChI Key

VILOYBLORRMTLA-UHFFFAOYSA-N

Formula

C24H35F3O4

SMILES

CCCCCCCOC(=O)CCCCCCCCC(=O)OCc1c(F)ccc(F)c1F

Molecular Weight¹

444.53

• 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°	-817.55	kJ/mol	Joback Calculated Property
ΔfH°gas	-1414.50	kJ/mol	Joback Calculated Property
ΔfusH°	65.60	kJ/mol	Joback Calculated Property
ΔvapH°	89.14	kJ/mol	Joback Calculated Property
log10WS	-8.19		Crippen Calculated Property
logPoct/wat	6.782		Crippen Calculated Property
McVol	345.450	ml/mol	McGowan Calculated Property
Pc	930.07	kPa	Joback Calculated Property
Inp	[2829.00; 2829.00]
Inp	2829.00		NIST
Inp	2829.00		NIST
Tboil	940.53	K	Joback Calculated Property
Tc	1152.88	K	Joback Calculated Property
Tfus	570.31	K	Joback Calculated Property
Vc	1.373	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1139.20; 1217.53]	J/mol×K	[940.53; 1152.88]
Cp,gas	1139.20	J/mol×K	940.53	Joback Calculated Property
Cp,gas	1155.70	J/mol×K	975.92	Joback Calculated Property
Cp,gas	1170.78	J/mol×K	1011.31	Joback Calculated Property
Cp,gas	1184.48	J/mol×K	1046.71	Joback Calculated Property
Cp,gas	1196.81	J/mol×K	1082.10	Joback Calculated Property
Cp,gas	1207.82	J/mol×K	1117.49	Joback Calculated Property
Cp,gas	1217.53	J/mol×K	1152.88	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, heptyl 2,3,6-trifluorobenzyl ester.

Sources

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

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