Chemical Properties of Cyclohexanone, 4-(1,1-dimethylpropyl)- (CAS 16587-71-6)

InChI

InChI=1S/C11H20O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9H,4-8H2,1-3H3

InChI Key

DCSKAMGZSIRJAQ-UHFFFAOYSA-N

Formula

C11H20O

SMILES

CCC(C)(C)C1CCC(=O)CC1

Molecular Weight¹

168.28

CAS

16587-71-6

Other Names

• Cyclohexanone, 4-tert-pentyl-
• 4-(2-Methyl-sec-butyl)cyclohexanone
• p-tert-Amylcyclohexanone
• 4-tert-Amylcyclohexanone
• 4-(1,1-Dimethylpropyl)cyclohexanone
• 4-tert-Pentylcyclohexanone
• NSC 21167

• 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).
• I_p : Polar retention indices.
• 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	[205.62; 572.50]	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			-6.07590e+01
Coefficient B			1.12846e+00
Coefficient C			-5.83400e-04
Coefficient D			8.82000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	205.62	J/mol×K	273.00	Calculated Property
Cp,gas	269.35	J/mol×K	353.78	Calculated Property
Cp,gas	326.69	J/mol×K	434.56	Calculated Property
Cp,gas	377.91	J/mol×K	515.33	Calculated Property
Cp,gas	423.30	J/mol×K	596.11	Calculated Property
Cp,gas	463.14	J/mol×K	676.89	Calculated Property
Cp,gas	497.69	J/mol×K	757.67	Calculated Property
Cp,gas	527.25	J/mol×K	838.44	Calculated Property
Cp,gas	552.10	J/mol×K	919.22	Calculated Property
Cp,gas	572.50	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Cyclohexanone, 4-(1,1-dimethylpropyl)-.

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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