Chemical Properties of Bicyclo[3.1.1]heptan-2-one, 6,6-dimethyl-, (1R)- (CAS 38651-65-9)

InChI

InChI=1S/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3

InChI Key

XZFDKWMYCUEKSS-UHFFFAOYSA-N

Formula

C9H14O

SMILES

CC1(C)C2CCC(=O)C1C2

Molecular Weight¹

138.21

CAS

38651-65-9

Other Names

• (1R)-(+)-Nopinone
• 6,6-Dimethylbicyclo[3.1.1]heptan-2-one-, (1R)-
• (+)-Nopinone
• (1R)-(+)-Norinone

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	7.52	kJ/mol	Joback Calculated Property
ΔvapH°	53.07	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.012		Crippen Calculated Property
McVol	117.520	ml/mol	McGowan Calculated Property
Inp	[1142.40; 1183.00]
Inp	1183.00		NIST
Inp	1142.40		NIST
Inp	1152.40		NIST
Inp	1183.00		NIST
Tboil	482.20	K	NIST
Tfus	355.29	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation 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	[149.34; 458.02]	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			-1.18520e+02
Coefficient B			1.24814e+00
Coefficient C			-1.09300e-03
Coefficient D			4.21400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	149.34	J/mol×K	273.00	Calculated Property
Cp,gas	204.90	J/mol×K	353.78	Calculated Property
Cp,gas	252.05	J/mol×K	434.56	Calculated Property
Cp,gas	292.09	J/mol×K	515.33	Calculated Property
Cp,gas	326.38	J/mol×K	596.11	Calculated Property
Cp,gas	356.23	J/mol×K	676.89	Calculated Property
Cp,gas	382.99	J/mol×K	757.67	Calculated Property
Cp,gas	407.99	J/mol×K	838.44	Calculated Property
Cp,gas	432.55	J/mol×K	919.22	Calculated Property
Cp,gas	458.02	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Bicyclo[3.1.1]heptan-2-one, 6,6-dimethyl-, (1R)-.

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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