Chemical Properties of Valeric acid, 2,2,4-trimethyl-3-oxo-, butyl ester (CAS 4447-69-2)

InChI

InChI=1S/C12H22O3/c1-6-7-8-15-11(14)12(4,5)10(13)9(2)3/h9H,6-8H2,1-5H3

InChI Key

IOCDAKOKYMMTRL-UHFFFAOYSA-N

Formula

C12H22O3

SMILES

CCCCOC(=O)C(C)(C)C(=O)C(C)C

Molecular Weight¹

214.30

CAS

4447-69-2

• ω : Acentric Factor.
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[275.53; 637.55]	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			-1.40700e+00
Coefficient B			1.19280e+00
Coefficient C			-6.90700e-04
Coefficient D			1.36860e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	275.53	J/mol×K	273.00	Calculated Property
Cp,gas	340.19	J/mol×K	353.78	Calculated Property
Cp,gas	397.73	J/mol×K	434.56	Calculated Property
Cp,gas	448.58	J/mol×K	515.33	Calculated Property
Cp,gas	493.19	J/mol×K	596.11	Calculated Property
Cp,gas	531.97	J/mol×K	676.89	Calculated Property
Cp,gas	565.36	J/mol×K	757.67	Calculated Property
Cp,gas	593.80	J/mol×K	838.44	Calculated Property
Cp,gas	617.72	J/mol×K	919.22	Calculated Property
Cp,gas	637.55	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0059737; 0.0002071]	Pa×s	[304.68; 539.25]	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			-1.28486e+01
Coefficient B			2.35463e+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.			304.68
Temperature range, max.			539.25
η	0.0059737	Pa×s	304.68	Calculated Property
η	0.0032490	Pa×s	330.74	Calculated Property
η	0.0019315	Pa×s	356.81	Calculated Property
η	0.0012325	Pa×s	382.87	Calculated Property
η	0.0008329	Pa×s	408.94	Calculated Property
η	0.0005898	Pa×s	435.00	Calculated Property
η	0.0004344	Pa×s	461.06	Calculated Property
η	0.0003305	Pa×s	487.13	Calculated Property
η	0.0002586	Pa×s	513.19	Calculated Property
η	0.0002071	Pa×s	539.25	Calculated Property

Similar Compounds

Find more compounds similar to Valeric acid, 2,2,4-trimethyl-3-oxo-, butyl ester.

Sources

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

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