Chemical Properties of .alpha.-Kessyl hexanoate

InChI

InChI=1S/C21H36O3/c1-6-7-8-9-19(22)23-18-13-21(5)16-11-10-14(2)15(16)12-17(18)20(3,4)24-21/h14-18H,6-13H2,1-5H3/t14-,15?,16?,17+,18+,21-/m0/s1

InChI Key

MNBLJUIWDVQHEP-AYNZCFQGSA-N

Formula

C21H36O3

SMILES

CCCCCC(=O)O[C@@H]1C[C@]2(C)OC(C)(C)[C@@H]1CC1C2CC[C@@H]1C

Molecular Weight¹

336.52

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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	[400.87; 1116.21]	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			-2.15786e+02
Coefficient B			2.84280e+00
Coefficient C			-2.37510e-03
Coefficient D			8.64300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	400.87	J/mol×K	273.00	Calculated Property
Cp,gas	530.94	J/mol×K	353.78	Calculated Property
Cp,gas	641.98	J/mol×K	434.56	Calculated Property
Cp,gas	736.74	J/mol×K	515.33	Calculated Property
Cp,gas	817.93	J/mol×K	596.11	Calculated Property
Cp,gas	888.30	J/mol×K	676.89	Calculated Property
Cp,gas	950.58	J/mol×K	757.67	Calculated Property
Cp,gas	1007.51	J/mol×K	838.44	Calculated Property
Cp,gas	1061.81	J/mol×K	919.22	Calculated Property
Cp,gas	1116.21	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to .alpha.-Kessyl hexanoate.

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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