Chemical Properties of Tetrahydroionone (CAS 60761-23-1)

InChI

InChI=1S/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h10,12H,5-9H2,1-4H3

InChI Key

PQCDGQHNORPNBR-UHFFFAOYSA-N

Formula

C13H24O

SMILES

CC(=O)CCC1C(C)CCCC1(C)C

Molecular Weight¹

196.33

CAS

60761-23-1

Other Names

• 4-(2,2,6-Trimethylcyclohexyl)-2-butanone
• 4-(2,6,6-trimethylcyclohexyl)butan-2-one
• 2-Butanone, 4-(2,2,6-trimethylcyclohexyl)-

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	18.70	kJ/mol	Joback Calculated Property
logPoct/wat	3.818		Crippen Calculated Property
McVol	184.740	ml/mol	McGowan Calculated Property
Inp	[1427.10; 1456.00]
Inp	1456.00		NIST
Inp	1427.10		NIST
Inp	1427.10		NIST
Inp	1456.00		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	[244.67; 684.75]	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			-1.05288e+02
Coefficient B			1.57188e+00
Coefficient C			-1.16750e-03
Coefficient D			3.85660e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	244.67	J/mol×K	273.00	Calculated Property
Cp,gas	321.76	J/mol×K	353.78	Calculated Property
Cp,gas	388.96	J/mol×K	434.56	Calculated Property
Cp,gas	447.48	J/mol×K	515.33	Calculated Property
Cp,gas	498.55	J/mol×K	596.11	Calculated Property
Cp,gas	543.38	J/mol×K	676.89	Calculated Property
Cp,gas	583.20	J/mol×K	757.67	Calculated Property
Cp,gas	619.22	J/mol×K	838.44	Calculated Property
Cp,gas	652.66	J/mol×K	919.22	Calculated Property
Cp,gas	684.75	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Tetrahydroionone.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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