Chemical Properties of 3,4,4a,5,8,8a-hexahydro-4a-methyl-2(1H)-naphthalenone (CAS 91967-81-6)

InChI

InChI=1S/C11H16O/c1-11-6-3-2-4-9(11)8-10(12)5-7-11/h2-3,9H,4-8H2,1H3

InChI Key

OMGBHCMLAUUNBP-UHFFFAOYSA-N

Formula

C11H16O

SMILES

CC12CC=CCC1CC(=O)CC2

Molecular Weight¹

164.24

CAS

91967-81-6

• 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 : 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	[168.35; 528.58]	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			-1.33860e+02
Coefficient B			1.37982e+00
Coefficient C			-1.10528e-03
Coefficient D			3.87900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	168.35	J/mol×K	273.00	Calculated Property
Cp,gas	233.13	J/mol×K	353.78	Calculated Property
Cp,gas	288.86	J/mol×K	434.56	Calculated Property
Cp,gas	336.77	J/mol×K	515.33	Calculated Property
Cp,gas	378.07	J/mol×K	596.11	Calculated Property
Cp,gas	414.01	J/mol×K	676.89	Calculated Property
Cp,gas	445.80	J/mol×K	757.67	Calculated Property
Cp,gas	474.68	J/mol×K	838.44	Calculated Property
Cp,gas	501.86	J/mol×K	919.22	Calculated Property
Cp,gas	528.58	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3,4,4a,5,8,8a-hexahydro-4a-methyl-2(1H)-naphthalenone.

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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