Chemical Properties of 2-TERT-BUTYLCYCLOHEXANONE (CAS 1728-46-7)

InChI

InChI=1S/C10H18O/c1-10(2,3)8-6-4-5-7-9(8)11/h8H,4-7H2,1-3H3

InChI Key

ZRYDPLOWJSFQAE-UHFFFAOYSA-N

Formula

C10H18O

SMILES

CC(C)(C)C1CCCCC1=O

Molecular Weight¹

154.25

CAS

1728-46-7

Other Names

• 2-t-Butylcyclohexanone
• Cyclohexanone, 2-(1,1-dimethylethyl)-

• 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).
• Δ_vapH° : Enthalpy of vaporization 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).
• P_vap : Vapor pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_c : Critical 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 Pressure, Critical Volume, 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.

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[184.41; 520.91]	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			-5.98500e+01
Coefficient B			1.03346e+00
Coefficient C			-5.29000e-04
Coefficient D			7.63000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	184.41	J/mol×K	273.00	Calculated Property
Cp,gas	242.93	J/mol×K	353.78	Calculated Property
Cp,gas	295.61	J/mol×K	434.56	Calculated Property
Cp,gas	342.68	J/mol×K	515.33	Calculated Property
Cp,gas	384.39	J/mol×K	596.11	Calculated Property
Cp,gas	420.97	J/mol×K	676.89	Calculated Property
Cp,gas	452.68	J/mol×K	757.67	Calculated Property
Cp,gas	479.74	J/mol×K	838.44	Calculated Property
Cp,gas	502.40	J/mol×K	919.22	Calculated Property
Cp,gas	520.91	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[357.78; 524.64]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.38300e+01
Coefficient B			-3.83144e+03
Coefficient C			-7.48620e+01
Temperature range, min.			357.78
Temperature range, max.			524.64
Pvap	1.33	kPa	357.78	Calculated Property
Pvap	3.07	kPa	376.32	Calculated Property
Pvap	6.40	kPa	394.86	Calculated Property
Pvap	12.33	kPa	413.40	Calculated Property
Pvap	22.20	kPa	431.94	Calculated Property
Pvap	37.70	kPa	450.48	Calculated Property
Pvap	60.91	kPa	469.02	Calculated Property
Pvap	94.27	kPa	487.56	Calculated Property
Pvap	140.51	kPa	506.10	Calculated Property
Pvap	202.66	kPa	524.64	Calculated Property

Similar Compounds

Find more compounds similar to 2-TERT-BUTYLCYCLOHEXANONE.

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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