Chemical Properties of 2,4,4-trimethylcyclohexanone (CAS 2230-70-8)

InChI

InChI=1S/C9H16O/c1-7-6-9(2,3)5-4-8(7)10/h7H,4-6H2,1-3H3

InChI Key

JEANOXXXGPLTOI-UHFFFAOYSA-N

Formula

C9H16O

SMILES

CC1CC(C)(C)CCC1=O

Molecular Weight¹

140.22

CAS

2230-70-8

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• P_vap : Vapor pressure (kPa).
• 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, 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	[162.99; 481.84]	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			-7.85200e+01
Coefficient B			1.07806e+00
Coefficient C			-7.80000e-04
Coefficient D			2.62300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	162.99	J/mol×K	273.00	Calculated Property
Cp,gas	216.86	J/mol×K	353.78	Calculated Property
Cp,gas	264.19	J/mol×K	434.56	Calculated Property
Cp,gas	305.79	J/mol×K	515.33	Calculated Property
Cp,gas	342.51	J/mol×K	596.11	Calculated Property
Cp,gas	375.18	J/mol×K	676.89	Calculated Property
Cp,gas	404.61	J/mol×K	757.67	Calculated Property
Cp,gas	431.65	J/mol×K	838.44	Calculated Property
Cp,gas	457.11	J/mol×K	919.22	Calculated Property
Cp,gas	481.84	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[343.92; 493.74]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.44908e+01
Coefficient B			-3.88792e+03
Coefficient C			-7.01840e+01
Temperature range, min.			343.92
Temperature range, max.			493.74
Pvap	1.33	kPa	343.92	Calculated Property
Pvap	3.01	kPa	360.57	Calculated Property
Pvap	6.22	kPa	377.21	Calculated Property
Pvap	11.93	kPa	393.86	Calculated Property
Pvap	21.47	kPa	410.51	Calculated Property
Pvap	36.57	kPa	427.15	Calculated Property
Pvap	59.42	kPa	443.80	Calculated Property
Pvap	92.61	kPa	460.45	Calculated Property
Pvap	139.21	kPa	477.09	Calculated Property
Pvap	202.66	kPa	493.74	Calculated Property

Similar Compounds

Find more compounds similar to 2,4,4-trimethylcyclohexanone.

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
• The Yaws Handbook of Vapor Pressure

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