Chemical Properties of Acetoacetic acid, benzyl ester (CAS 38432-58-5)

InChI

InChI=1S/C11H12O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

InChI Key

WOFAGNLBCJWEOE-UHFFFAOYSA-N

Formula

C11H12O3

SMILES

CC(=O)CC(=O)OCc1ccccc1

Molecular Weight¹

192.21

CAS

38432-58-5

Other Names

• Benzyl 3-oxobutanoate
• Benzyl acetoacetate
• Benzyl acetylacetate
• NSC 4391
• Phenylmethyl 3-oxobutanoate

• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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 Pressure, 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.

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[198.84; 465.43]	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			-8.24800e+00
Coefficient B			8.87120e-01
Coefficient C			-4.92500e-04
Coefficient D			7.90600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	198.84	J/mol×K	273.00	Calculated Property
Cp,gas	247.46	J/mol×K	353.78	Calculated Property
Cp,gas	290.74	J/mol×K	434.56	Calculated Property
Cp,gas	328.94	J/mol×K	515.33	Calculated Property
Cp,gas	362.31	J/mol×K	596.11	Calculated Property
Cp,gas	391.10	J/mol×K	676.89	Calculated Property
Cp,gas	415.56	J/mol×K	757.67	Calculated Property
Cp,gas	435.93	J/mol×K	838.44	Calculated Property
Cp,gas	452.47	J/mol×K	919.22	Calculated Property
Cp,gas	465.43	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0027095; 0.0002256]	Pa×s	[332.41; 563.36]	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			-1.19744e+01
Coefficient B			2.01553e+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.			332.41
Temperature range, max.			563.36
η	0.0027095	Pa×s	332.41	Calculated Property
η	0.0017546	Pa×s	358.07	Calculated Property
η	0.0012042	Pa×s	383.73	Calculated Property
η	0.0008664	Pa×s	409.39	Calculated Property
η	0.0006480	Pa×s	435.05	Calculated Property
η	0.0005007	Pa×s	460.71	Calculated Property
η	0.0003975	Pa×s	486.37	Calculated Property
η	0.0003229	Pa×s	512.03	Calculated Property
η	0.0002676	Pa×s	537.69	Calculated Property
η	0.0002256	Pa×s	563.36	Calculated Property

Similar Compounds

Find more compounds similar to Acetoacetic acid, benzyl ester.

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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