Chemical Properties of Sebacic acid, isobutyl 4-trifluoromethoxybenzyl ester

InChI

InChI=1S/C22H31F3O5/c1-17(2)15-28-20(26)9-7-5-3-4-6-8-10-21(27)29-16-18-11-13-19(14-12-18)30-22(23,24)25/h11-14,17H,3-10,15-16H2,1-2H3

InChI Key

LVVHCJCSPGHUQW-UHFFFAOYSA-N

Formula

C22H31F3O5

SMILES

CC(C)COC(=O)CCCCCCCCC(=O)OCc1ccc(OC(F)(F)F)cc1

Molecular Weight¹

432.47

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1686.48	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	54.62	kJ/mol	Joback Calculated Property
ΔvapH°	101.47	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	5.948		Crippen Calculated Property
McVol	323.140	ml/mol	McGowan Calculated Property
Inp	[2389.00; 2389.00]
Inp	2389.00		NIST
Inp	2389.00		NIST
Tboil	646.41	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1035.84; 1110.10]	J/mol×K	[867.62; 1063.76]
Cp,gas	1035.84	J/mol×K	867.62	Joback Calculated Property
Cp,gas	1051.31	J/mol×K	900.31	Joback Calculated Property
Cp,gas	1065.49	J/mol×K	933.00	Joback Calculated Property
Cp,gas	1078.43	J/mol×K	965.69	Joback Calculated Property
Cp,gas	1090.15	J/mol×K	998.38	Joback Calculated Property
Cp,gas	1100.70	J/mol×K	1031.07	Joback Calculated Property
Cp,gas	1110.10	J/mol×K	1063.76	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, isobutyl 4-trifluoromethoxybenzyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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