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

InChI

InChI=1S/C22H31F3O4/c1-2-3-10-15-28-20(26)11-8-6-4-5-7-9-12-21(27)29-16-17-18(23)13-14-19(24)22(17)25/h13-14H,2-12,15-16H2,1H3

InChI Key

ZRJBMJLRKOVDHY-UHFFFAOYSA-N

Formula

C22H31F3O4

SMILES

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

Molecular Weight¹

416.47

• 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°	-834.39	kJ/mol	Joback Calculated Property
ΔfH°gas	-1373.22	kJ/mol	Joback Calculated Property
ΔfusH°	60.42	kJ/mol	Joback Calculated Property
ΔvapH°	84.69	kJ/mol	Joback Calculated Property
log10WS	-7.35		Crippen Calculated Property
logPoct/wat	6.001		Crippen Calculated Property
McVol	317.270	ml/mol	McGowan Calculated Property
Pc	1049.37	kPa	Joback Calculated Property
Inp	[2630.00; 2630.00]
Inp	2630.00		NIST
Inp	2630.00		NIST
Tboil	894.77	K	Joback Calculated Property
Tc	1095.50	K	Joback Calculated Property
Tfus	547.77	K	Joback Calculated Property
Vc	1.262	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1017.57; 1094.09]	J/mol×K	[894.77; 1095.50]
Cp,gas	1017.57	J/mol×K	894.77	Joback Calculated Property
Cp,gas	1033.28	J/mol×K	928.23	Joback Calculated Property
Cp,gas	1047.78	J/mol×K	961.68	Joback Calculated Property
Cp,gas	1061.10	J/mol×K	995.14	Joback Calculated Property
Cp,gas	1073.24	J/mol×K	1028.59	Joback Calculated Property
Cp,gas	1084.23	J/mol×K	1062.05	Joback Calculated Property
Cp,gas	1094.09	J/mol×K	1095.50	Joback Calculated Property

Similar Compounds

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

Sources

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

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