Chemical Properties of 1,3-Cyclobutanedione, 2,4-diethyl-2,4-dimethyl- (CAS 7116-94-1)

InChI

InChI=1S/C10H16O2/c1-5-9(3)7(11)10(4,6-2)8(9)12/h5-6H2,1-4H3

InChI Key

XDYPAGRCWAXXGS-UHFFFAOYSA-N

Formula

C10H16O2

SMILES

CCC1(C)C(=O)C(C)(CC)C1=O

Molecular Weight¹

168.23

CAS

7116-94-1

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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	[196.43; 536.33]	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			-8.27480e+01
Coefficient B			1.31588e+00
Coefficient C			-1.21580e-03
Coefficient D			5.19000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	196.43	J/mol×K	273.00	Calculated Property
Cp,gas	253.59	J/mol×K	353.78	Calculated Property
Cp,gas	302.07	J/mol×K	434.56	Calculated Property
Cp,gas	343.52	J/mol×K	515.33	Calculated Property
Cp,gas	379.57	J/mol×K	596.11	Calculated Property
Cp,gas	411.86	J/mol×K	676.89	Calculated Property
Cp,gas	442.05	J/mol×K	757.67	Calculated Property
Cp,gas	471.76	J/mol×K	838.44	Calculated Property
Cp,gas	502.64	J/mol×K	919.22	Calculated Property
Cp,gas	536.33	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Cyclobutanedione, 2,4-diethyl-2,4-dimethyl-.

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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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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