Chemical Properties of Sebacic acid, 2-acetylphenyl isohexyl ester

InChI

InChI=1S/C24H36O5/c1-19(2)13-12-18-28-23(26)16-8-6-4-5-7-9-17-24(27)29-22-15-11-10-14-21(22)20(3)25/h10-11,14-15,19H,4-9,12-13,16-18H2,1-3H3

InChI Key

DMWGFPIKOKSOGV-UHFFFAOYSA-N

Formula

C24H36O5

SMILES

CC(=O)c1ccccc1OC(=O)CCCCCCCCC(=O)OCCCC(C)C

Molecular Weight¹

404.54

• 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).
• 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 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	[493.19; 1141.72]	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			1.79610e+01
Coefficient B			2.01376e+00
Coefficient C			-1.04126e-03
Coefficient D			1.51260e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	493.19	J/mol×K	273.00	Calculated Property
Cp,gas	606.76	J/mol×K	353.78	Calculated Property
Cp,gas	708.83	J/mol×K	434.56	Calculated Property
Cp,gas	799.89	J/mol×K	515.33	Calculated Property
Cp,gas	880.42	J/mol×K	596.11	Calculated Property
Cp,gas	950.88	J/mol×K	676.89	Calculated Property
Cp,gas	1011.77	J/mol×K	757.67	Calculated Property
Cp,gas	1063.55	J/mol×K	838.44	Calculated Property
Cp,gas	1106.71	J/mol×K	919.22	Calculated Property
Cp,gas	1141.72	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004741; 0.0000377]	Pa×s	[518.77; 814.77]	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			-1.46242e+01
Coefficient B			3.61589e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			518.77
Temperature range, max.			814.77
η	0.0004741	Pa×s	518.77	Calculated Property
η	0.0003129	Pa×s	551.66	Calculated Property
η	0.0002164	Pa×s	584.55	Calculated Property
η	0.0001556	Pa×s	617.44	Calculated Property
η	0.0001157	Pa×s	650.33	Calculated Property
η	0.0000886	Pa×s	683.22	Calculated Property
η	0.0000695	Pa×s	716.10	Calculated Property
η	0.0000556	Pa×s	748.99	Calculated Property
η	0.0000454	Pa×s	781.88	Calculated Property
η	0.0000377	Pa×s	814.77	Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, 2-acetylphenyl isohexyl 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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