Chemical Properties of (3S,6S)-6-Isopropyl-3-methyl-2-(propan-2-ylidene)-3-vinylcyclohexanone (CAS 21698-46-4)

InChI

InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12H,1,8-9H2,2-6H3/t12-,15+/m1/s1

InChI Key

YMIHAYABXZORPU-DOMZBBRYSA-N

Formula

C15H24O

SMILES

C=CC1(C)CCC(C(C)C)C(=O)C1=C(C)C

Molecular Weight¹

220.35

CAS

21698-46-4

• 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[552.85; 666.23]	J/mol×K	[628.50; 851.55]
Cp,gas	552.85	J/mol×K	628.50	Joback Calculated Property
Cp,gas	574.13	J/mol×K	665.67	Joback Calculated Property
Cp,gas	594.31	J/mol×K	702.85	Joback Calculated Property
Cp,gas	613.51	J/mol×K	740.02	Joback Calculated Property
Cp,gas	631.82	J/mol×K	777.20	Joback Calculated Property
Cp,gas	649.35	J/mol×K	814.37	Joback Calculated Property
Cp,gas	666.23	J/mol×K	851.55	Joback Calculated Property

Similar Compounds

Find more compounds similar to (3S,6S)-6-Isopropyl-3-methyl-2-(propan-2-ylidene)-3-vinylcyclohexanone.

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

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