Chemical Properties of Bicyclo[3.1.0]hex-3-en-2-one, 4-methyl-1-(1-methylethyl)- (CAS 24545-81-1)

InChI

InChI=1S/C10H14O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6,8H,5H2,1-3H3

InChI Key

LTTVJAQLCIHAFV-UHFFFAOYSA-N

Formula

C10H14O

SMILES

CC1=CC(=O)C2(C(C)C)CC12

Molecular Weight¹

150.22

CAS

24545-81-1

Other Names

• 3-Thujen-2-one
• Umbellulon
• Umbellulone
• THUJEN-2-ONE
• 1-Isopropyl-4-methylbicyclo[3.1.0]hex-3-en-2-one
• 3-Thujene-2-one
• Thuj-3-en-2-one
• NSC 22046
• Umbellunone

• 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.
• I_p : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	8.45	kJ/mol	Joback Calculated Property
logPoct/wat	2.178		Crippen Calculated Property
McVol	127.310	ml/mol	McGowan Calculated Property
Inp	[1142.00; 1187.00]
Inp	1160.00		NIST
Inp	1168.00		NIST
Inp	1171.00		NIST
Inp	1171.00		NIST
Inp	1146.00		NIST
Inp	1169.00		NIST
Inp	1165.00		NIST
Inp	1165.00		NIST
Inp	1184.00		NIST
Inp	1181.00		NIST
Inp	1151.00		NIST
Inp	1172.00		NIST
Inp	1173.00		NIST
Inp	Outlier 1142.00		NIST
Inp	1174.30		NIST
Inp	1187.00		NIST
Inp	1171.00		NIST
Inp	1171.00		NIST
Inp	1168.00		NIST
Inp	1171.00		NIST
Inp	1177.00		NIST
Inp	1171.00		NIST
Inp	1170.00		NIST
Inp	Outlier 1144.00		NIST
Inp	1161.00		NIST
Inp	Outlier 1144.00		NIST
Inp	1168.00		NIST
Inp	1169.00		NIST
Inp	1169.00		NIST
Inp	1171.00		NIST
Inp	1171.00		NIST
Inp	1159.00		NIST
Inp	1171.00		NIST
Inp	1152.00		NIST
Inp	1169.00		NIST
Inp	1151.00		NIST
Inp	1160.00		NIST
Inp	1174.30		NIST
Inp	1168.00		NIST
Ip	[1610.00; 1676.00]
Ip	1676.00		NIST
Ip	1616.00		NIST
Ip	1667.00		NIST
Ip	1646.00		NIST
Ip	1637.00		NIST
Ip	1666.00		NIST
Ip	1610.00		NIST
Ip	1656.00		NIST
Ip	1614.00		NIST
Ip	1657.00		NIST
Ip	1657.00		NIST
Ip	1658.00		NIST
Ip	1658.00		NIST
Ip	1676.00		NIST

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	[168.94; 467.37]	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			-9.98500e+01
Coefficient B			1.26966e+00
Coefficient C			-1.17264e-03
Coefficient D			4.70200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	168.94	J/mol×K	273.00	Calculated Property
Cp,gas	223.38	J/mol×K	353.78	Calculated Property
Cp,gas	269.03	J/mol×K	434.56	Calculated Property
Cp,gas	307.38	J/mol×K	515.33	Calculated Property
Cp,gas	339.91	J/mol×K	596.11	Calculated Property
Cp,gas	368.12	J/mol×K	676.89	Calculated Property
Cp,gas	393.48	J/mol×K	757.67	Calculated Property
Cp,gas	417.48	J/mol×K	838.44	Calculated Property
Cp,gas	441.62	J/mol×K	919.22	Calculated Property
Cp,gas	467.37	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Bicyclo[3.1.0]hex-3-en-2-one, 4-methyl-1-(1-methylethyl)-.

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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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