Chemical Properties of 2,2,4-Trimethyl-3-oxovaleric acid, isopropyl ester (CAS 4337-62-6)

InChI

InChI=1S/C11H20O3/c1-7(2)9(12)11(5,6)10(13)14-8(3)4/h7-8H,1-6H3

InChI Key

YXEZWCORRAYTTO-UHFFFAOYSA-N

Formula

C11H20O3

SMILES

CC(C)OC(=O)C(C)(C)C(=O)C(C)C

Molecular Weight¹

200.27

CAS

4337-62-6

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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_c : Critical Pressure (kPa).
• T_boil : Normal Boiling Point Temperature (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 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[254.01; 586.50]	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			-2.18000e+00
Coefficient B			1.10372e+00
Coefficient C			-6.39500e-04
Coefficient D			1.24460e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	254.01	J/mol×K	273.00	Calculated Property
Cp,gas	313.76	J/mol×K	353.78	Calculated Property
Cp,gas	366.90	J/mol×K	434.56	Calculated Property
Cp,gas	413.81	J/mol×K	515.33	Calculated Property
Cp,gas	454.88	J/mol×K	596.11	Calculated Property
Cp,gas	490.51	J/mol×K	676.89	Calculated Property
Cp,gas	521.09	J/mol×K	757.67	Calculated Property
Cp,gas	547.03	J/mol×K	838.44	Calculated Property
Cp,gas	568.70	J/mol×K	919.22	Calculated Property
Cp,gas	586.50	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0100897; 0.0002052]	Pa×s	[278.41; 527.14]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.28513e+01
Coefficient B			2.29829e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			278.41
Temperature range, max.			527.14
η	0.0100897	Pa×s	278.41	Calculated Property
η	0.0047878	Pa×s	306.05	Calculated Property
η	0.0025705	Pa×s	333.68	Calculated Property
η	0.0015179	Pa×s	361.32	Calculated Property
η	0.0009659	Pa×s	388.95	Calculated Property
η	0.0006527	Pa×s	416.59	Calculated Property
η	0.0004631	Pa×s	444.23	Calculated Property
η	0.0003420	Pa×s	471.86	Calculated Property
η	0.0002612	Pa×s	499.50	Calculated Property
η	0.0002052	Pa×s	527.14	Calculated Property

Similar Compounds

Find more compounds similar to 2,2,4-Trimethyl-3-oxovaleric acid, isopropyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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