Chemical Properties of 3-Cyclohexen-1-one, 3,5,5-trimethyl- (CAS 471-01-2)

InChI

InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h5H,4,6H2,1-3H3

InChI Key

LKOKKQDYMZUSCG-UHFFFAOYSA-N

Formula

C9H14O

SMILES

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

Molecular Weight¹

138.21

CAS

471-01-2

Other Names

• «beta»-Isophorone
• «beta»-Phorone
• 3,5,5-Trimethyl-3-cyclohexene-1-one
• 3,5,5-Trimethylcyclohex-3-en-1-one
• 3,5,5-trimethyl-3-cyclohexen-1-one
• 3,5,5-Trimethylcyclohex-3-enone

• 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_p : Polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-165.27	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	4.95	kJ/mol	Joback Calculated Property
IE	8.84	eV	Relay (1.0) Calculated Property
logPoct/wat	2.322		Crippen Calculated Property
McVol	124.080	ml/mol	McGowan Calculated Property
Inp	[1042.50; 1044.00]
Inp	1044.00		NIST
Inp	1042.50		NIST
Inp	1044.00		NIST
Inp	1044.00		NIST
Inp	1042.50		NIST
Ip	[1402.00; 1429.00]
Ip	1416.00		NIST
Ip	1416.00		NIST
Ip	1408.00		NIST
Ip	1402.00		NIST
Ip	1402.00		NIST
Ip	Outlier 1429.00		NIST
Ip	1410.00		NIST
Ip	1402.00		NIST
Ip	1402.00		NIST
Ip	1420.00		NIST
Ip	1408.00		NIST
Ip	1416.00		NIST
Tfus	289.20	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[156.81; 440.84]	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			-6.23800e+01
Coefficient B			9.89060e-01
Coefficient C			-7.55640e-04
Coefficient D			2.69800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	156.81	J/mol×K	273.00	Calculated Property
Cp,gas	204.90	J/mol×K	353.78	Calculated Property
Cp,gas	246.87	J/mol×K	434.56	Calculated Property
Cp,gas	283.57	J/mol×K	515.33	Calculated Property
Cp,gas	315.85	J/mol×K	596.11	Calculated Property
Cp,gas	344.56	J/mol×K	676.89	Calculated Property
Cp,gas	370.56	J/mol×K	757.67	Calculated Property
Cp,gas	394.71	J/mol×K	838.44	Calculated Property
Cp,gas	417.85	J/mol×K	919.22	Calculated Property
Cp,gas	440.84	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Cyclohexen-1-one, 3,5,5-trimethyl-.

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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