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

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3605		Relay (... Calculated Property
ΔcH°liquid	-5991.10	kJ/mol	NIST
ΔfG°	16.59	kJ/mol	Joback Calculated Property
ΔfH°gas	-155.35	kJ/mol	Relay (... Calculated Property
ΔfusH°	8.69	kJ/mol	Joback Calculated Property
ΔvapH°	52.96	kJ/mol	Relay (... Calculated Property
IE	8.99	eV	Relay (... Calculated Property
log10WS	-2.49		Relay (... Calculated Property
logPoct/wat	2.258		Crippen Calculated Property
McVol	131.610	ml/mol	McGowan Calculated Property
Pc	2881.21	kPa	Joback Calculated Property
Inp	[1114.00; 1124.00]
Inp	1124.00		NIST
Inp	1114.00		NIST
Inp	1114.00		NIST
Tboil	358.20	K	NIST
Tc	703.25	K	Relay (... Calculated Property
Tfus	356.51	K	Relay (... Calculated Property
Vc	0.439	m3/kmol	Relay (... Calculated Property

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)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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