Chemical Properties of Kolavelool (2 epimers)

InChI

InChI=1S/C21H36O/c1-16(12-15-22-6)10-13-20(4)18(3)11-14-21(5)17(2)8-7-9-19(20)21/h8,12,18-19H,7,9-11,13-15H2,1-6H3/b16-12+/t18-,19-,20+,21+/m0/s1

InChI Key

YAJBRZZIZBUICV-COIMSNGRSA-N

Formula

C21H36O

SMILES

COC/C=C(\C)CC[C@]1(C)[C@@H](C)CC[C@]2(C)C(C)=CCC[C@@H]12

Molecular Weight¹

304.52

• 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	[378.82; 1050.61]	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			-1.91567e+02
Coefficient B			2.63432e+00
Coefficient C			-2.22314e-03
Coefficient D			8.31000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	378.82	J/mol×K	273.00	Calculated Property
Cp,gas	498.95	J/mol×K	353.78	Calculated Property
Cp,gas	601.57	J/mol×K	434.56	Calculated Property
Cp,gas	689.32	J/mol×K	515.33	Calculated Property
Cp,gas	764.82	J/mol×K	596.11	Calculated Property
Cp,gas	830.70	J/mol×K	676.89	Calculated Property
Cp,gas	889.60	J/mol×K	757.67	Calculated Property
Cp,gas	944.13	J/mol×K	838.44	Calculated Property
Cp,gas	996.92	J/mol×K	919.22	Calculated Property
Cp,gas	1050.61	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Kolavelool (2 epimers).

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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