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

InChI

InChI=1S/C21H29F3O4/c1-15(2)13-27-19(25)9-7-5-3-4-6-8-10-20(26)28-14-16-17(22)11-12-18(23)21(16)24/h11-12,15H,3-10,13-14H2,1-2H3

InChI Key

MWHPKSLEFBJEIV-UHFFFAOYSA-N

Formula

C21H29F3O4

SMILES

CC(C)COC(=O)CCCCCCCCC(=O)OCc1c(F)ccc(F)c1F

Molecular Weight¹

402.45

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	1.0145		Relay (... Calculated Property
ΔfG°	-845.25	kJ/mol	Joback Calculated Property
ΔfH°gas	-1375.54	kJ/mol	Relay (... Calculated Property
ΔfusH°	54.31	kJ/mol	Joback Calculated Property
ΔvapH°	103.28	kJ/mol	Relay (... Calculated Property
IE	8.89	eV	Relay (... Calculated Property
log10WS	-6.34		Relay (... Calculated Property
logPoct/wat	5.467		Crippen Calculated Property
McVol	303.180	ml/mol	McGowan Calculated Property
Pc	1123.81	kPa	Joback Calculated Property
Inp	[2488.00; 2488.00]
Inp	2488.00		NIST
Inp	2488.00		NIST
Tboil	637.05	K	Relay (... Calculated Property
Tc	813.87	K	Relay (... Calculated Property
Tfus	321.43	K	Relay (... Calculated Property
Vc	1.143	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[958.17; 1033.53]	J/mol×K	[871.45; 1068.27]
Cp,gas	958.17	J/mol×K	871.45	Joback Calculated Property
Cp,gas	973.52	J/mol×K	904.25	Joback Calculated Property
Cp,gas	987.74	J/mol×K	937.06	Joback Calculated Property
Cp,gas	1000.83	J/mol×K	969.86	Joback Calculated Property
Cp,gas	1012.81	J/mol×K	1002.66	Joback Calculated Property
Cp,gas	1023.71	J/mol×K	1035.47	Joback Calculated Property
Cp,gas	1033.53	J/mol×K	1068.27	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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