Chemical Properties of Sebacic acid, isohexyl 3-methylbut-2-yl ester

InChI

InChI=1S/C21H40O4/c1-17(2)13-12-16-24-20(22)14-10-8-6-7-9-11-15-21(23)25-19(5)18(3)4/h17-19H,6-16H2,1-5H3

InChI Key

FSNCWZMNEZKZPF-UHFFFAOYSA-N

Formula

C21H40O4

SMILES

CC(C)CCCOC(=O)CCCCCCCCC(=O)OC(C)C(C)C

Molecular Weight¹

356.54

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[482.70; 1120.57]	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			2.95710e+01
Coefficient B			1.90700e+00
Coefficient C			-9.39000e-04
Coefficient D			1.23000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	482.70	J/mol×K	273.00	Calculated Property
Cp,gas	592.15	J/mol×K	353.78	Calculated Property
Cp,gas	691.04	J/mol×K	434.56	Calculated Property
Cp,gas	779.78	J/mol×K	515.33	Calculated Property
Cp,gas	858.74	J/mol×K	596.11	Calculated Property
Cp,gas	928.32	J/mol×K	676.89	Calculated Property
Cp,gas	988.90	J/mol×K	757.67	Calculated Property
Cp,gas	1040.88	J/mol×K	838.44	Calculated Property
Cp,gas	1084.64	J/mol×K	919.22	Calculated Property
Cp,gas	1120.57	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0030512; 0.0000537]	Pa×s	[366.09; 684.37]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.44805e+01
Coefficient B			3.18070e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			366.09
Temperature range, max.			684.37
η	0.0030512	Pa×s	366.09	Calculated Property
η	0.0014193	Pa×s	401.45	Calculated Property
η	0.0007473	Pa×s	436.82	Calculated Property
η	0.0004332	Pa×s	472.18	Calculated Property
η	0.0002709	Pa×s	507.55	Calculated Property
η	0.0001801	Pa×s	542.91	Calculated Property
η	0.0001259	Pa×s	578.28	Calculated Property
η	0.0000917	Pa×s	613.64	Calculated Property
η	0.0000691	Pa×s	649.01	Calculated Property
η	0.0000537	Pa×s	684.37	Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, isohexyl 3-methylbut-2-yl 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

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