Chemical Properties of 5-Hydroxy-2,2,6,6-tetramethyl-4-cyclohexene-1,3-dione

InChI

InChI=1S/C10H14O3/c1-9(2)6(11)5-7(12)10(3,4)8(9)13/h5,11H,1-4H3

InChI Key

ICXMZHQQUWNXSF-UHFFFAOYSA-N

Formula

C10H14O3

SMILES

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

Molecular Weight¹

182.22

Other Names

• 5-hydroxy-2,2,6,6-tetramethyl-4-cyclohexene-1,3-dione, enol form (syncarpic acid)

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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
ΔfH°gas	-520.09	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	5.91	kJ/mol	Joback Calculated Property
IE	8.50	eV	Relay (1.0) Calculated Property
logPoct/wat	1.632		Crippen Calculated Property
McVol	145.610	ml/mol	McGowan Calculated Property
Inp	[1280.00; 1280.00]
Inp	1280.00		NIST
Inp	1280.00		NIST
I	[2190.00; 2190.00]
I	2190.00		NIST
I	2190.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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	[403.59; 486.93]	J/mol×K	[675.72; 904.64]
Cp,gas	403.59	J/mol×K	675.72	Joback Calculated Property
Cp,gas	417.81	J/mol×K	713.87	Joback Calculated Property
Cp,gas	431.70	J/mol×K	752.03	Joback Calculated Property
Cp,gas	445.41	J/mol×K	790.18	Joback Calculated Property
Cp,gas	459.08	J/mol×K	828.33	Joback Calculated Property
Cp,gas	472.87	J/mol×K	866.48	Joback Calculated Property
Cp,gas	486.93	J/mol×K	904.64	Joback Calculated Property

Similar Compounds

Find more compounds similar to 5-Hydroxy-2,2,6,6-tetramethyl-4-cyclohexene-1,3-dione.

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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