Chemical Properties of 2,6,6-trimethyl-2-hydroxycyclohexanone

InChI

InChI=1S/C9H16O2/c1-8(2)5-4-6-9(3,11)7(8)10/h11H,4-6H2,1-3H3

InChI Key

FWCGLHYHGUHPRY-UHFFFAOYSA-N

Formula

C9H16O2

SMILES

CC1(C)CCCC(C)(O)C1=O

Molecular Weight¹

156.22

Other Names

• 2,2,6-trimethyl-2-hydroxycyclohexanone
• 2-hydroxy-2,6,6-trimethyl-cyclohexanone

• 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°	2.97	kJ/mol	Joback Calculated Property
logPoct/wat	1.517		Crippen Calculated Property
McVol	134.250	ml/mol	McGowan Calculated Property
Inp	[1092.00; 1108.00]
Inp	1093.00		NIST
Inp	1093.00		NIST
Inp	1092.00		NIST
Inp	1108.00		NIST
Inp	1093.00		NIST
Ip	[1557.00; 1620.00]
Ip	1561.00		NIST
Ip	1565.00		NIST
Ip	1601.00		NIST
Ip	Outlier 1620.00		NIST
Ip	1570.00		NIST
Ip	1557.00		NIST
Ip	1570.00		NIST
Ip	1570.00		NIST
Ip	1588.00		NIST
Ip	1561.00		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	[171.57; 507.84]	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			-1.23220e+02
Coefficient B			1.40396e+00
Coefficient C			-1.34300e-03
Coefficient D			5.70100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	171.57	J/mol×K	273.00	Calculated Property
Cp,gas	230.62	J/mol×K	353.78	Calculated Property
Cp,gas	280.05	J/mol×K	434.56	Calculated Property
Cp,gas	321.65	J/mol×K	515.33	Calculated Property
Cp,gas	357.23	J/mol×K	596.11	Calculated Property
Cp,gas	388.58	J/mol×K	676.89	Calculated Property
Cp,gas	417.52	J/mol×K	757.67	Calculated Property
Cp,gas	445.83	J/mol×K	838.44	Calculated Property
Cp,gas	475.34	J/mol×K	919.22	Calculated Property
Cp,gas	507.84	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2,6,6-trimethyl-2-hydroxycyclohexanone.

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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