Chemical Properties of Sebacic acid, isobutyl 3-oxobut-2-yl ester

InChI

InChI=1S/C18H32O5/c1-14(2)13-22-17(20)11-9-7-5-6-8-10-12-18(21)23-16(4)15(3)19/h14,16H,5-13H2,1-4H3

InChI Key

SMQVSQKGXHMWOI-UHFFFAOYSA-N

Formula

C18H32O5

SMILES

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

Molecular Weight¹

328.44

• ω : Acentric Factor.
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[420.30; 954.28]	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			4.13390e+01
Coefficient B			1.58808e+00
Coefficient C			-7.53900e-04
Coefficient D			7.87600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	420.30	J/mol×K	273.00	Calculated Property
Cp,gas	512.30	J/mol×K	353.78	Calculated Property
Cp,gas	595.55	J/mol×K	434.56	Calculated Property
Cp,gas	670.30	J/mol×K	515.33	Calculated Property
Cp,gas	736.80	J/mol×K	596.11	Calculated Property
Cp,gas	795.30	J/mol×K	676.89	Calculated Property
Cp,gas	846.05	J/mol×K	757.67	Calculated Property
Cp,gas	889.29	J/mol×K	838.44	Calculated Property
Cp,gas	925.29	J/mol×K	919.22	Calculated Property
Cp,gas	954.28	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0021089; 0.0000839]	Pa×s	[397.21; 675.76]	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			-1.39826e+01
Coefficient B			3.10659e+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.			397.21
Temperature range, max.			675.76
η	0.0021089	Pa×s	397.21	Calculated Property
η	0.0011982	Pa×s	428.16	Calculated Property
η	0.0007347	Pa×s	459.11	Calculated Property
η	0.0004792	Pa×s	490.06	Calculated Property
η	0.0003288	Pa×s	521.01	Calculated Property
η	0.0002354	Pa×s	551.96	Calculated Property
η	0.0001746	Pa×s	582.91	Calculated Property
η	0.0001334	Pa×s	613.86	Calculated Property
η	0.0001047	Pa×s	644.81	Calculated Property
η	0.0000839	Pa×s	675.76	Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, isobutyl 3-oxobut-2-yl ester.

Sources

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

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