Chemical Properties of Sebacic acid, 2,6-dimethylnon-1-en-3-yn-5-yl octyl ester

InChI

InChI=1S/C29H50O4/c1-6-8-9-10-15-18-24-32-28(30)20-16-13-11-12-14-17-21-29(31)33-27(23-22-25(3)4)26(5)19-7-2/h26-27H,3,6-21,24H2,1-2,4-5H3

InChI Key

PCLLCYBBVNKYAX-UHFFFAOYSA-N

Formula

C29H50O4

SMILES

C=C(C)C#CC(OC(=O)CCCCCCCCC(=O)OCCCCCCCC)C(C)CCC

Molecular Weight¹

462.70

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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 Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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	[626.17; 1442.86]	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			3.88570e+01
Coefficient B			2.49118e+00
Coefficient C			-1.30406e-03
Coefficient D			2.16880e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	626.17	J/mol×K	273.00	Calculated Property
Cp,gas	766.57	J/mol×K	353.78	Calculated Property
Cp,gas	892.95	J/mol×K	434.56	Calculated Property
Cp,gas	1006.01	J/mol×K	515.33	Calculated Property
Cp,gas	1106.42	J/mol×K	596.11	Calculated Property
Cp,gas	1194.88	J/mol×K	676.89	Calculated Property
Cp,gas	1272.06	J/mol×K	757.67	Calculated Property
Cp,gas	1338.67	J/mol×K	838.44	Calculated Property
Cp,gas	1395.37	J/mol×K	919.22	Calculated Property
Cp,gas	1442.86	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Sebacic acid, 2,6-dimethylnon-1-en-3-yn-5-yl octyl 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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