Chemical Properties of Sebacic acid, isobutyl 5-methoxy-3-phenylpentyl ester

InChI

InChI=1S/C26H42O5/c1-22(2)21-31-26(28)16-12-7-5-4-6-11-15-25(27)30-20-18-24(17-19-29-3)23-13-9-8-10-14-23/h8-10,13-14,22,24H,4-7,11-12,15-21H2,1-3H3

InChI Key

QZONAKBACCLWBY-UHFFFAOYSA-N

Formula

C26H42O5

SMILES

COCCC(CCOC(=O)CCCCCCCCC(=O)OCC(C)C)c1ccccc1

Molecular Weight¹

434.61

• 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).
• 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

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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[547.23; 1277.96]	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			1.83030e+01
Coefficient B			2.23396e+00
Coefficient C			-1.12800e-03
Coefficient D			1.53700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	547.23	J/mol×K	273.00	Calculated Property
Cp,gas	674.25	J/mol×K	353.78	Calculated Property
Cp,gas	788.69	J/mol×K	434.56	Calculated Property
Cp,gas	891.01	J/mol×K	515.33	Calculated Property
Cp,gas	981.72	J/mol×K	596.11	Calculated Property
Cp,gas	1061.29	J/mol×K	676.89	Calculated Property
Cp,gas	1130.21	J/mol×K	757.67	Calculated Property
Cp,gas	1188.98	J/mol×K	838.44	Calculated Property
Cp,gas	1238.06	J/mol×K	919.22	Calculated Property
Cp,gas	1277.96	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004716; 0.0000198]	Pa×s	[486.09; 822.02]	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			-1.54135e+01
Coefficient B			3.76919e+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.			486.09
Temperature range, max.			822.02
η	0.0004716	Pa×s	486.09	Calculated Property
η	0.0002713	Pa×s	523.42	Calculated Property
η	0.0001680	Pa×s	560.74	Calculated Property
η	0.0001104	Pa×s	598.07	Calculated Property
η	0.0000763	Pa×s	635.39	Calculated Property
η	0.0000549	Pa×s	672.72	Calculated Property
η	0.0000409	Pa×s	710.05	Calculated Property
η	0.0000314	Pa×s	747.37	Calculated Property
η	0.0000247	Pa×s	784.70	Calculated Property
η	0.0000198	Pa×s	822.02	Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, isobutyl 5-methoxy-3-phenylpentyl 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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