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_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).
• 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.
• I : 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
ΔfG°	44.63	kJ/mol	Joback Calculated Property
ΔfH°gas	-185.56	kJ/mol	Joback Calculated Property
ΔfusH°	8.45	kJ/mol	Joback Calculated Property
ΔvapH°	41.34	kJ/mol	Joback Calculated Property
log10WS	-2.21		Crippen Calculated Property
logPoct/wat	2.178		Crippen Calculated Property
McVol	127.310	ml/mol	McGowan Calculated Property
Pc	3055.79	kPa	Joback 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	1174.30		NIST
Inp	1168.00		NIST
Inp	1160.00		NIST
I	[1610.00; 1676.00]
I	1676.00		NIST
I	1616.00		NIST
I	1667.00		NIST
I	1646.00		NIST
I	1637.00		NIST
I	1666.00		NIST
I	1610.00		NIST
I	1656.00		NIST
I	1614.00		NIST
I	1657.00		NIST
I	1657.00		NIST
I	1658.00		NIST
I	1658.00		NIST
Tboil	513.44	K	Joback Calculated Property
Tc	736.91	K	Joback Calculated Property
Tfus	328.74	K	Joback Calculated Property
Vc	0.494	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[306.56; 387.15]	J/mol×K	[513.44; 736.91]
Cp,gas	306.56	J/mol×K	513.44	Joback Calculated Property
Cp,gas	322.25	J/mol×K	550.69	Joback Calculated Property
Cp,gas	336.84	J/mol×K	587.93	Joback Calculated Property
Cp,gas	350.48	J/mol×K	625.18	Joback Calculated Property
Cp,gas	363.32	J/mol×K	662.42	Joback Calculated Property
Cp,gas	375.49	J/mol×K	699.67	Joback Calculated Property
Cp,gas	387.15	J/mol×K	736.91	Joback Calculated Property

Similar Compounds

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

Sources

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

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