Chemical Properties of «gamma»-Irone (CAS 79-68-5)

InChI

InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h8-9,11,13H,1,6-7H2,2-5H3/b9-8+

InChI Key

MVPDTCQYNRKWJA-CMDGGOBGSA-N

Formula

C14H22O

SMILES

C=C1CCC(C)C(C)(C)C1C=CC(C)=O

Molecular Weight¹

206.32

CAS

79-68-5

Other Names

• 6-Methyl- «gamma»-(E)-ionone
• 4-(2,2,3-trimethyl-6-methylenecyclohexyl)-3-buten-2-one
• 4-(2,2,3-trimethyl-6-methylenecyclohexyl)but-3-en-2-one

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	20.34	kJ/mol	Joback Calculated Property
logPoct/wat	3.760		Crippen Calculated Property
McVol	190.230	ml/mol	McGowan Calculated Property
Inp	[1476.00; 1561.90]
Inp	1476.00		NIST
Inp	1478.00		NIST
Inp	1561.90		NIST
Inp	1502.00		NIST
Inp	1502.00		NIST
Inp	1561.90		NIST
Inp	1478.00		NIST
Inp	1476.00		NIST
I	[1834.00; 1834.00]
I	1834.00		NIST
I	1834.00		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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[489.39; 594.01]	J/mol×K	[587.36; 800.43]
Cp,gas	489.39	J/mol×K	587.36	Joback Calculated Property
Cp,gas	509.20	J/mol×K	622.87	Joback Calculated Property
Cp,gas	527.92	J/mol×K	658.38	Joback Calculated Property
Cp,gas	545.64	J/mol×K	693.90	Joback Calculated Property
Cp,gas	562.49	J/mol×K	729.41	Joback Calculated Property
Cp,gas	578.58	J/mol×K	764.92	Joback Calculated Property
Cp,gas	594.01	J/mol×K	800.43	Joback Calculated Property

Similar Compounds

Find more compounds similar to «gamma»-Irone.

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.