Chemical Properties of trans-2-Ethyl-4-tert-butylcyclohexanone

InChI

InChI=1S/C12H22O/c1-5-9-8-10(12(2,3)4)6-7-11(9)13/h9-10H,5-8H2,1-4H3/t9-,10+/m0/s1

InChI Key

UMEJTHPXAININP-ZJUUUORDSA-N

Formula

C12H22O

SMILES

CC[C@H]1C[C@H](C(C)(C)C)CCC1=O

Molecular Weight¹

182.31

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

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, 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	[229.10; 630.75]	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			-5.57290e+01
Coefficient B			1.19698e+00
Coefficient C			-5.82400e-04
Coefficient D			7.19000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	229.10	J/mol×K	273.00	Calculated Property
Cp,gas	298.03	J/mol×K	353.78	Calculated Property
Cp,gas	360.35	J/mol×K	434.56	Calculated Property
Cp,gas	416.29	J/mol×K	515.33	Calculated Property
Cp,gas	466.08	J/mol×K	596.11	Calculated Property
Cp,gas	509.95	J/mol×K	676.89	Calculated Property
Cp,gas	548.12	J/mol×K	757.67	Calculated Property
Cp,gas	580.83	J/mol×K	838.44	Calculated Property
Cp,gas	608.30	J/mol×K	919.22	Calculated Property
Cp,gas	630.75	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to trans-2-Ethyl-4-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

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