Chemical Properties of Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)- (CAS 1125-12-8)

InChI

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

InChI Key

USMNOWBWPHYOEA-UHFFFAOYSA-N

Formula

C10H16O

SMILES

CC1C(=O)CC2(C(C)C)CC12

Molecular Weight¹

152.23

CAS

1125-12-8

Other Names

• 3-Thujanone
• Chrysanthone
• Tanacetone
• 1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one
• (-)-Thujone
• Thujan-3-one
• NSC 407281
• Thujone

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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
ΔcH°liquid	-5991.10	kJ/mol	NIST
ΔfusH°	8.69	kJ/mol	Joback Calculated Property
logPoct/wat	2.258		Crippen Calculated Property
McVol	131.610	ml/mol	McGowan Calculated Property
Inp	[1114.00; 1124.00]
Inp	1124.00		NIST
Inp	1114.00		NIST
Inp	1114.00		NIST
Tboil	358.20	K	NIST

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[324.27; 416.01]	J/mol×K	[504.63; 724.49]
Cp,gas	324.27	J/mol×K	504.63	Joback Calculated Property
Cp,gas	342.10	J/mol×K	541.27	Joback Calculated Property
Cp,gas	358.73	J/mol×K	577.92	Joback Calculated Property
Cp,gas	374.30	J/mol×K	614.56	Joback Calculated Property
Cp,gas	388.94	J/mol×K	651.20	Joback Calculated Property
Cp,gas	402.80	J/mol×K	687.84	Joback Calculated Property
Cp,gas	416.01	J/mol×K	724.49	Joback Calculated Property

Similar Compounds

Find more compounds similar to Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-.

Sources

• 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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