Chemical Properties of Sebacic acid, isobutyl 3-methylphenyl ester

InChI

InChI=1S/C21H32O4/c1-17(2)16-24-20(22)13-8-6-4-5-7-9-14-21(23)25-19-12-10-11-18(3)15-19/h10-12,15,17H,4-9,13-14,16H2,1-3H3

InChI Key

AHOGFFMTKVTVLG-UHFFFAOYSA-N

Formula

C21H32O4

SMILES

Cc1cccc(OC(=O)CCCCCCCCC(=O)OCC(C)C)c1

Molecular Weight¹

348.48

• 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).
• P_c : Critical Pressure (kPa).
• 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 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	[428.63; 997.93]	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			1.33290e+01
Coefficient B			1.75676e+00
Coefficient C			-8.96760e-04
Coefficient D			1.24600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	428.63	J/mol×K	273.00	Calculated Property
Cp,gas	528.11	J/mol×K	353.78	Calculated Property
Cp,gas	617.62	J/mol×K	434.56	Calculated Property
Cp,gas	697.55	J/mol×K	515.33	Calculated Property
Cp,gas	768.28	J/mol×K	596.11	Calculated Property
Cp,gas	830.23	J/mol×K	676.89	Calculated Property
Cp,gas	883.77	J/mol×K	757.67	Calculated Property
Cp,gas	929.30	J/mol×K	838.44	Calculated Property
Cp,gas	967.23	J/mol×K	919.22	Calculated Property
Cp,gas	997.93	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0009791; 0.0000599]	Pa×s	[435.03; 717.48]	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			-1.40254e+01
Coefficient B			3.08722e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			435.03
Temperature range, max.			717.48
η	0.0009791	Pa×s	435.03	Calculated Property
η	0.0006074	Pa×s	466.41	Calculated Property
η	0.0004002	Pa×s	497.80	Calculated Property
η	0.0002770	Pa×s	529.18	Calculated Property
η	0.0001998	Pa×s	560.56	Calculated Property
η	0.0001492	Pa×s	591.95	Calculated Property
η	0.0001148	Pa×s	623.33	Calculated Property
η	0.0000905	Pa×s	654.72	Calculated Property
η	0.0000729	Pa×s	686.10	Calculated Property
η	0.0000599	Pa×s	717.48	Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, isobutyl 3-methylphenyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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