Chemical Properties of Sebacic acid, isobutyl 4-phenoxybenzyl ester

InChI

InChI=1S/C27H36O5/c1-22(2)20-30-26(28)14-10-5-3-4-6-11-15-27(29)31-21-23-16-18-25(19-17-23)32-24-12-8-7-9-13-24/h7-9,12-13,16-19,22H,3-6,10-11,14-15,20-21H2,1-2H3

InChI Key

XUNJNWYFEMJHNK-UHFFFAOYSA-N

Formula

C27H36O5

SMILES

CC(C)COC(=O)CCCCCCCCC(=O)OCc1ccc(Oc2ccccc2)cc1

Molecular Weight¹

440.58

• 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).
• IE : Ionization energy (eV).
• 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 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	[514.05; 1207.45]	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			-5.30000e-01
Coefficient B			2.18464e+00
Coefficient C			-1.14336e-03
Coefficient D			1.66700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	514.05	J/mol×K	273.00	Calculated Property
Cp,gas	636.63	J/mol×K	353.78	Calculated Property
Cp,gas	746.59	J/mol×K	434.56	Calculated Property
Cp,gas	844.46	J/mol×K	515.33	Calculated Property
Cp,gas	930.78	J/mol×K	596.11	Calculated Property
Cp,gas	1006.07	J/mol×K	676.89	Calculated Property
Cp,gas	1070.85	J/mol×K	757.67	Calculated Property
Cp,gas	1125.66	J/mol×K	838.44	Calculated Property
Cp,gas	1171.01	J/mol×K	919.22	Calculated Property
Cp,gas	1207.45	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0002368; 0.0000189]	Pa×s	[551.30; 869.49]	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			-1.52549e+01
Coefficient B			3.80769e+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.			551.30
Temperature range, max.			869.49
η	0.0002368	Pa×s	551.30	Calculated Property
η	0.0001562	Pa×s	586.65	Calculated Property
η	0.0001080	Pa×s	622.01	Calculated Property
η	0.0000777	Pa×s	657.36	Calculated Property
η	0.0000578	Pa×s	692.72	Calculated Property
η	0.0000443	Pa×s	728.07	Calculated Property
η	0.0000348	Pa×s	763.43	Calculated Property
η	0.0000279	Pa×s	798.78	Calculated Property
η	0.0000228	Pa×s	834.14	Calculated Property
η	0.0000189	Pa×s	869.49	Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, isobutyl 4-phenoxybenzyl 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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