Chemical Properties of 2-Cyclohexen-1-one, 4-hydroxy-3,5,6-trimethyl-4-(3-oxo-1-butenyl)- (CAS 77846-84-5)

InChI

InChI=1S/C13H18O3/c1-8-7-12(15)10(3)11(4)13(8,16)6-5-9(2)14/h5-7,10-11,16H,1-4H3/b6-5+

InChI Key

IDUJXWVBKIRUFN-AATRIKPKSA-N

Formula

C13H18O3

SMILES

CC(=O)C=CC1(O)C(C)=CC(=O)C(C)C1C

Molecular Weight¹

222.28

CAS

77846-84-5

Other Names

• 4-hydroxy-3,5,6-trimethyl-4-(3-oxo-1-butenyl)-2-cyclohexene-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_p : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	23.34	kJ/mol	Joback Calculated Property
logPoct/wat	1.664		Crippen Calculated Property
McVol	183.580	ml/mol	McGowan Calculated Property
Ip	[2632.00; 2632.00]
Ip	2632.00		NIST
Ip	2632.00		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	[245.61; 637.63]	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			-5.56700e+01
Coefficient B			1.34208e+00
Coefficient C			-9.57940e-04
Coefficient D			3.09160e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	245.61	J/mol×K	273.00	Calculated Property
Cp,gas	312.92	J/mol×K	353.78	Calculated Property
Cp,gas	372.01	J/mol×K	434.56	Calculated Property
Cp,gas	423.86	J/mol×K	515.33	Calculated Property
Cp,gas	469.44	J/mol×K	596.11	Calculated Property
Cp,gas	509.74	J/mol×K	676.89	Calculated Property
Cp,gas	545.73	J/mol×K	757.67	Calculated Property
Cp,gas	578.39	J/mol×K	838.44	Calculated Property
Cp,gas	608.70	J/mol×K	919.22	Calculated Property
Cp,gas	637.63	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Cyclohexen-1-one, 4-hydroxy-3,5,6-trimethyl-4-(3-oxo-1-butenyl)-.

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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