Chemical Properties of 3-Chloro-5,5-dimethyl-2-cyclohexene-1-one

InChI

InChI=1S/C8H11ClO/c1-8(2)4-6(9)3-7(10)5-8/h3H,4-5H2,1-2H3

InChI Key

PJYTYJGMJDIKEJ-UHFFFAOYSA-N

Formula

C8H11ClO

SMILES

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

Molecular Weight¹

158.63

Other Names

• 3-Chloro-5,5-dimethyl-2-cyclohexen-1-one
• 5,5-Dimethyl-3-chloro-2-cyclohexen-1-one
• 3-Chloro-5,5-dimethyl-2-cyclohexenone
• 5,5-Dimethyl-3-chlorocyclohex-2-enone

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate 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 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	[149.00; 397.52]	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			-4.85800e+01
Coefficient B			9.00840e-01
Coefficient C			-7.21640e-04
Coefficient D			2.66900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	149.00	J/mol×K	273.00	Calculated Property
Cp,gas	191.62	J/mol×K	353.78	Calculated Property
Cp,gas	228.51	J/mol×K	434.56	Calculated Property
Cp,gas	260.54	J/mol×K	515.33	Calculated Property
Cp,gas	288.52	J/mol×K	596.11	Calculated Property
Cp,gas	313.32	J/mol×K	676.89	Calculated Property
Cp,gas	335.78	J/mol×K	757.67	Calculated Property
Cp,gas	356.73	J/mol×K	838.44	Calculated Property
Cp,gas	377.03	J/mol×K	919.22	Calculated Property
Cp,gas	397.52	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Chloro-5,5-dimethyl-2-cyclohexene-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

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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