Chemical Properties of ISOAMYL ACETOACETATE

InChI

InChI=1S/C9H16O3/c1-7(2)4-5-12-9(11)6-8(3)10/h7H,4-6H2,1-3H3

InChI Key

XHRGPLDMNNGHCX-UHFFFAOYSA-N

Formula

C9H16O3

SMILES

CC(=O)CC(=O)OCCC(C)C

Molecular Weight¹

172.22

Other Names

• Butanoic acid, 3-oxo-, 3-methylbutyl ester
• 3-Methylbutyl 3-oxobutanoate
• Isoamyl acetylacetate
• Isoamyl «beta»-ketobutyrate
• Isopentyl «beta»-ketobutyrate
• isopentyl acetoacetate

• 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	[213.35; 481.31]	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			2.57930e+01
Coefficient B			7.81960e-01
Coefficient C			-3.55700e-04
Coefficient D			2.92600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	213.35	J/mol×K	273.00	Calculated Property
Cp,gas	259.21	J/mol×K	353.78	Calculated Property
Cp,gas	300.83	J/mol×K	434.56	Calculated Property
Cp,gas	338.30	J/mol×K	515.33	Calculated Property
Cp,gas	371.73	J/mol×K	596.11	Calculated Property
Cp,gas	401.19	J/mol×K	676.89	Calculated Property
Cp,gas	426.79	J/mol×K	757.67	Calculated Property
Cp,gas	448.62	J/mol×K	838.44	Calculated Property
Cp,gas	466.76	J/mol×K	919.22	Calculated Property
Cp,gas	481.31	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0060162; 0.0002738]	Pa×s	[268.45; 490.64]	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			-1.19362e+01
Coefficient B			1.83161e+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.			268.45
Temperature range, max.			490.64
η	0.0060162	Pa×s	268.45	Calculated Property
η	0.0033866	Pa×s	293.14	Calculated Property
η	0.0020844	Pa×s	317.83	Calculated Property
η	0.0013759	Pa×s	342.51	Calculated Property
η	0.0009604	Pa×s	367.20	Calculated Property
η	0.0007014	Pa×s	391.89	Calculated Property
η	0.0005317	Pa×s	416.58	Calculated Property
η	0.0004158	Pa×s	441.27	Calculated Property
η	0.0003337	Pa×s	465.96	Calculated Property
η	0.0002738	Pa×s	490.64	Calculated Property

Similar Compounds

Find more compounds similar to ISOAMYL ACETOACETATE.

Sources

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

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