Chemical Properties of 2,2,4-Trimethyl-3-oxovaleric acid, 2-ethylhexyl ester (CAS 4447-76-1)

InChI

InChI=1S/C16H30O3/c1-7-9-10-13(8-2)11-19-15(18)16(5,6)14(17)12(3)4/h12-13H,7-11H2,1-6H3

InChI Key

ZNMKKKLXWORYSF-UHFFFAOYSA-N

Formula

C16H30O3

SMILES

CCCCC(CC)COC(=O)C(C)(C)C(=O)C(C)C

Molecular Weight¹

270.41

CAS

4447-76-1

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[360.08; 844.45]	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			-6.72500e+00
Coefficient B			1.57872e+00
Coefficient C			-9.11500e-04
Coefficient D			1.83960e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	360.08	J/mol×K	273.00	Calculated Property
Cp,gas	445.85	J/mol×K	353.78	Calculated Property
Cp,gas	522.29	J/mol×K	434.56	Calculated Property
Cp,gas	589.95	J/mol×K	515.33	Calculated Property
Cp,gas	649.44	J/mol×K	596.11	Calculated Property
Cp,gas	701.32	J/mol×K	676.89	Calculated Property
Cp,gas	746.18	J/mol×K	757.67	Calculated Property
Cp,gas	784.60	J/mol×K	838.44	Calculated Property
Cp,gas	817.16	J/mol×K	919.22	Calculated Property
Cp,gas	844.45	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0051221; 0.0001317]	Pa×s	[334.76; 600.57]	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			-1.35460e+01
Coefficient B			2.76909e+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.			334.76
Temperature range, max.			600.57
η	0.0051221	Pa×s	334.76	Calculated Property
η	0.0026194	Pa×s	364.29	Calculated Property
η	0.0014813	Pa×s	393.83	Calculated Property
η	0.0009070	Pa×s	423.36	Calculated Property
η	0.0005921	Pa×s	452.90	Calculated Property
η	0.0004072	Pa×s	482.43	Calculated Property
η	0.0002924	Pa×s	511.97	Calculated Property
η	0.0002177	Pa×s	541.50	Calculated Property
η	0.0001671	Pa×s	571.03	Calculated Property
η	0.0001317	Pa×s	600.57	Calculated Property

Similar Compounds

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

Sources

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

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