Chemical Properties of Sebacic acid, heptyl neopentyl ester

InChI

InChI=1S/C22H42O4/c1-5-6-7-12-15-18-25-20(23)16-13-10-8-9-11-14-17-21(24)26-19-22(2,3)4/h5-19H2,1-4H3

InChI Key

DQKAYUGBQBLMAS-UHFFFAOYSA-N

Formula

C22H42O4

SMILES

CCCCCCCOC(=O)CCCCCCCCC(=O)OCC(C)(C)C

Molecular Weight¹

370.57

• 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).
• 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, 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	[503.40; 1172.02]	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			9.23500e+00
Coefficient B			2.11008e+00
Coefficient C			-1.15560e-03
Coefficient D			2.08300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	503.40	J/mol×K	273.00	Calculated Property
Cp,gas	620.32	J/mol×K	353.78	Calculated Property
Cp,gas	725.05	J/mol×K	434.56	Calculated Property
Cp,gas	818.25	J/mol×K	515.33	Calculated Property
Cp,gas	900.56	J/mol×K	596.11	Calculated Property
Cp,gas	972.65	J/mol×K	676.89	Calculated Property
Cp,gas	1035.19	J/mol×K	757.67	Calculated Property
Cp,gas	1088.82	J/mol×K	838.44	Calculated Property
Cp,gas	1134.21	J/mol×K	919.22	Calculated Property
Cp,gas	1172.02	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011543; 0.0000492]	Pa×s	[424.78; 700.81]	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			-1.47729e+01
Coefficient B			3.40194e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			424.78
Temperature range, max.			700.81
η	0.0011543	Pa×s	424.78	Calculated Property
η	0.0006732	Pa×s	455.45	Calculated Property
η	0.0004202	Pa×s	486.12	Calculated Property
η	0.0002774	Pa×s	516.79	Calculated Property
η	0.0001918	Pa×s	547.46	Calculated Property
η	0.0001380	Pa×s	578.13	Calculated Property
η	0.0001026	Pa×s	608.80	Calculated Property
η	0.0000785	Pa×s	639.47	Calculated Property
η	0.0000615	Pa×s	670.14	Calculated Property
η	0.0000492	Pa×s	700.81	Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, heptyl neopentyl ester.

Sources

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

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