Chemical Properties of Traginone=4-(6-methylbicyclo[4.1.0]hept-2-en-7-yl)-butan-2-one

InChI

InChI=1S/C12H18O/c1-9(13)6-7-11-10-5-3-4-8-12(10,11)2/h3,5,10-11H,4,6-8H2,1-2H3

InChI Key

RWTVZLVKCBBKII-UHFFFAOYSA-N

Formula

C12H18O

SMILES

CC(=O)CCC1C2C=CCCC21C

Molecular Weight¹

178.28

Other Names

• Traginone

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	18.60	kJ/mol	Joback Calculated Property
logPoct/wat	2.958		Crippen Calculated Property
McVol	155.490	ml/mol	McGowan Calculated Property
I	[1881.00; 1881.00]
I	1881.00		NIST
I	1881.00		NIST
I	1881.00		NIST
I	1881.00		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	[201.06; 571.38]	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			-1.42538e+02
Coefficient B			1.61744e+00
Coefficient C			-1.46878e-03
Coefficient D			5.65260e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	201.06	J/mol×K	273.00	Calculated Property
Cp,gas	270.87	J/mol×K	353.78	Calculated Property
Cp,gas	329.35	J/mol×K	434.56	Calculated Property
Cp,gas	378.28	J/mol×K	515.33	Calculated Property
Cp,gas	419.44	J/mol×K	596.11	Calculated Property
Cp,gas	454.63	J/mol×K	676.89	Calculated Property
Cp,gas	485.63	J/mol×K	757.67	Calculated Property
Cp,gas	514.23	J/mol×K	838.44	Calculated Property
Cp,gas	542.22	J/mol×K	919.22	Calculated Property
Cp,gas	571.38	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Traginone=4-(6-methylbicyclo[4.1.0]hept-2-en-7-yl)-butan-2-one.

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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