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

InChI

InChI=1S/C23H33F3O4/c1-2-3-4-11-16-29-21(27)12-9-7-5-6-8-10-13-22(28)30-17-18-19(24)14-15-20(25)23(18)26/h14-15H,2-13,16-17H2,1H3

InChI Key

RHVNRJQNVFAIMN-UHFFFAOYSA-N

Formula

C23H33F3O4

SMILES

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

Molecular Weight¹

430.50

• 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°	-825.97	kJ/mol	Joback Calculated Property
ΔfH°gas	-1393.86	kJ/mol	Joback Calculated Property
ΔfusH°	63.01	kJ/mol	Joback Calculated Property
ΔvapH°	86.92	kJ/mol	Joback Calculated Property
log10WS	-7.77		Crippen Calculated Property
logPoct/wat	6.391		Crippen Calculated Property
McVol	331.360	ml/mol	McGowan Calculated Property
Pc	987.02	kPa	Joback Calculated Property
Inp	[2730.00; 2730.00]
Inp	2730.00		NIST
Inp	2730.00		NIST
Tboil	917.65	K	Joback Calculated Property
Tc	1123.68	K	Joback Calculated Property
Tfus	559.04	K	Joback Calculated Property
Vc	1.317	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1078.10; 1155.57]	J/mol×K	[917.65; 1123.68]
Cp,gas	1078.10	J/mol×K	917.65	Joback Calculated Property
Cp,gas	1094.20	J/mol×K	951.99	Joback Calculated Property
Cp,gas	1108.99	J/mol×K	986.33	Joback Calculated Property
Cp,gas	1122.50	J/mol×K	1020.67	Joback Calculated Property
Cp,gas	1134.75	J/mol×K	1055.01	Joback Calculated Property
Cp,gas	1145.77	J/mol×K	1089.34	Joback Calculated Property
Cp,gas	1155.57	J/mol×K	1123.68	Joback Calculated Property

Similar Compounds

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

Sources

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

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