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

InChI

InChI=1S/C21H29F3O4/c1-2-3-14-27-19(25)10-8-6-4-5-7-9-11-20(26)28-15-16-17(22)12-13-18(23)21(16)24/h12-13H,2-11,14-15H2,1H3

InChI Key

IJYKLFXKQHJZJD-UHFFFAOYSA-N

Formula

C21H29F3O4

SMILES

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

Molecular Weight¹

402.45

• 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°	-842.81	kJ/mol	Joback Calculated Property
ΔfH°gas	-1352.58	kJ/mol	Joback Calculated Property
ΔfusH°	57.83	kJ/mol	Joback Calculated Property
ΔvapH°	82.46	kJ/mol	Joback Calculated Property
log10WS	-6.93		Crippen Calculated Property
logPoct/wat	5.611		Crippen Calculated Property
McVol	303.180	ml/mol	McGowan Calculated Property
Pc	1117.81	kPa	Joback Calculated Property
Inp	[2531.00; 2531.00]
Inp	2531.00		NIST
Inp	2531.00		NIST
Tboil	871.89	K	Joback Calculated Property
Tc	1068.26	K	Joback Calculated Property
Tfus	536.50	K	Joback Calculated Property
Vc	1.206	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[957.66; 1033.14]	J/mol×K	[871.89; 1068.26]
Cp,gas	957.66	J/mol×K	871.89	Joback Calculated Property
Cp,gas	973.00	J/mol×K	904.62	Joback Calculated Property
Cp,gas	987.21	J/mol×K	937.35	Joback Calculated Property
Cp,gas	1000.32	J/mol×K	970.08	Joback Calculated Property
Cp,gas	1012.33	J/mol×K	1002.80	Joback Calculated Property
Cp,gas	1023.27	J/mol×K	1035.53	Joback Calculated Property
Cp,gas	1033.14	J/mol×K	1068.26	Joback Calculated Property

Similar Compounds

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

Sources

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

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