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

• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1375.54	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	57.47	kJ/mol	Joback Calculated Property
ΔvapH°	104.57	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	5.467		Crippen Calculated Property
McVol	303.180	ml/mol	McGowan Calculated Property
Pc	1064.48	kPa	Joback Calculated Property
Inp	[2488.00; 2488.00]
Inp	2488.00		NIST
Inp	2488.00		NIST
Tboil	637.05	K	Relay (1.0) Calculated Property
Tc	817.23	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[458.32; 1013.06]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			6.02000e+01
Coefficient B			1.67314e+00
Coefficient C			-8.11880e-04
Coefficient D			9.16000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	458.32	J/mol×K	273.00	Calculated Property
Cp,gas	554.56	J/mol×K	353.78	Calculated Property
Cp,gas	641.47	J/mol×K	434.56	Calculated Property
Cp,gas	719.35	J/mol×K	515.33	Calculated Property
Cp,gas	788.48	J/mol×K	596.11	Calculated Property
Cp,gas	849.15	J/mol×K	676.89	Calculated Property
Cp,gas	901.66	J/mol×K	757.67	Calculated Property
Cp,gas	946.28	J/mol×K	838.44	Calculated Property
Cp,gas	983.32	J/mol×K	919.22	Calculated Property
Cp,gas	1013.06	J/mol×K	1000.00	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

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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