Chemical Properties of Bicyclo[3.1.1]heptan-2-one, 3,6,6-trimethyl-

InChI

InChI=1S/C10H16O/c1-6-4-7-5-8(9(6)11)10(7,2)3/h6-8H,4-5H2,1-3H3

InChI Key

WNGMDDBBDVQVEB-UHFFFAOYSA-N

Formula

C10H16O

SMILES

CC1CC2CC(C1=O)C2(C)C

Molecular Weight¹

152.24

Other Names

• 2-Norpinanone, 3,6,6-trimethyl-
• Methylnopinone

• 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.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	11.18	kJ/mol	Joback Calculated Property
logPoct/wat	2.258		Crippen Calculated Property
McVol	131.610	ml/mol	McGowan Calculated Property
Inp	[1137.00; 1176.00]
Inp	1137.00		NIST
Inp	1176.00		NIST
Inp	1176.00		NIST
Tboil	475.42	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[172.81; 516.27]	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			-1.13490e+02
Coefficient B			1.31666e+00
Coefficient C			-1.09200e-03
Coefficient D			4.05100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	172.81	J/mol×K	273.00	Calculated Property
Cp,gas	233.58	J/mol×K	353.78	Calculated Property
Cp,gas	285.70	J/mol×K	434.56	Calculated Property
Cp,gas	330.47	J/mol×K	515.33	Calculated Property
Cp,gas	369.16	J/mol×K	596.11	Calculated Property
Cp,gas	403.05	J/mol×K	676.89	Calculated Property
Cp,gas	433.42	J/mol×K	757.67	Calculated Property
Cp,gas	461.57	J/mol×K	838.44	Calculated Property
Cp,gas	488.75	J/mol×K	919.22	Calculated Property
Cp,gas	516.27	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Bicyclo[3.1.1]heptan-2-one, 3,6,6-trimethyl-.

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.
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