Chemical Properties of Ethyl 2-benzylacetoacetate (CAS 620-79-1)

InChI

InChI=1S/C13H16O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3

InChI Key

XDWQYMXQMNUWID-UHFFFAOYSA-N

Formula

C13H16O3

SMILES

CCOC(=O)C(Cc1ccccc1)C(C)=O

Molecular Weight¹

220.26

CAS

620-79-1

Other Names

• Ethyl «alpha»-benzylacetoacetate
• Ethyl benzylacetoacetate
• Benzenepropanoic acid, «alpha»-acetyl-, ethyl ester
• Ethyl «alpha»-acetylhydrocinnamate
• Ethyl 2-acetyl-3-phenylpropionate
• Hydrocinnamic acid, «alpha»-acetyl-, ethyl ester
• Ethyl 2-benzyl-3-oxobutanoate
• Ethyl-a-benzylacetoacetate

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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	[240.95; 569.15]	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			-1.17480e+01
Coefficient B			1.08304e+00
Coefficient C			-6.04500e-04
Coefficient D			1.02360e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	240.95	J/mol×K	273.00	Calculated Property
Cp,gas	300.28	J/mol×K	353.78	Calculated Property
Cp,gas	353.14	J/mol×K	434.56	Calculated Property
Cp,gas	399.85	J/mol×K	515.33	Calculated Property
Cp,gas	440.74	J/mol×K	596.11	Calculated Property
Cp,gas	476.13	J/mol×K	676.89	Calculated Property
Cp,gas	506.34	J/mol×K	757.67	Calculated Property
Cp,gas	531.70	J/mol×K	838.44	Calculated Property
Cp,gas	552.53	J/mol×K	919.22	Calculated Property
Cp,gas	569.15	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0031010; 0.0001858]	Pa×s	[339.95; 593.11]	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			-1.23702e+01
Coefficient B			2.24167e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			339.95
Temperature range, max.			593.11
η	0.0031010	Pa×s	339.95	Calculated Property
η	0.0018735	Pa×s	368.08	Calculated Property
η	0.0012158	Pa×s	396.21	Calculated Property
η	0.0008356	Pa×s	424.34	Calculated Property
η	0.0006017	Pa×s	452.46	Calculated Property
η	0.0004502	Pa×s	480.59	Calculated Property
η	0.0003479	Pa×s	508.72	Calculated Property
η	0.0002762	Pa×s	536.85	Calculated Property
η	0.0002243	Pa×s	564.98	Calculated Property
η	0.0001858	Pa×s	593.11	Calculated Property

Similar Compounds

Find more compounds similar to Ethyl 2-benzylacetoacetate.

Sources

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

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