Chemical Properties of 1-(4-hydroxy-2,6,6-trimethylcyclohex-1-enyl)but-2-en-1-one (CAS 56915-02-7)

InChI

InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3/b6-5+

InChI Key

UPRXEFYRIACHQZ-AATRIKPKSA-N

Formula

C13H20O2

SMILES

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

Molecular Weight¹

208.30

CAS

56915-02-7

Other Names

• 1-(4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2-buten-1-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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

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	[239.53; 628.80]	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			-8.37400e+01
Coefficient B			1.47738e+00
Coefficient C			-1.19030e-03
Coefficient D			4.25460e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	239.53	J/mol×K	273.00	Calculated Property
Cp,gas	308.79	J/mol×K	353.78	Calculated Property
Cp,gas	368.40	J/mol×K	434.56	Calculated Property
Cp,gas	419.72	J/mol×K	515.33	Calculated Property
Cp,gas	464.10	J/mol×K	596.11	Calculated Property
Cp,gas	502.86	J/mol×K	676.89	Calculated Property
Cp,gas	537.37	J/mol×K	757.67	Calculated Property
Cp,gas	568.97	J/mol×K	838.44	Calculated Property
Cp,gas	598.99	J/mol×K	919.22	Calculated Property
Cp,gas	628.80	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1-(4-hydroxy-2,6,6-trimethylcyclohex-1-enyl)but-2-en-1-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

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