Chemical Properties of acetoacetic acid (CAS 541-50-4)

InChI

InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)

InChI Key

WDJHALXBUFZDSR-UHFFFAOYSA-N

Formula

C4H6O3

SMILES

CC(=O)CC(=O)O

Molecular Weight¹

102.09

CAS

541-50-4

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[104.88; 225.49]	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			1.12110e+01
Coefficient B			4.06620e-01
Coefficient C			-2.47700e-04
Coefficient D			5.53600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	104.88	J/mol×K	273.00	Calculated Property
Cp,gas	126.51	J/mol×K	353.78	Calculated Property
Cp,gas	145.68	J/mol×K	434.56	Calculated Property
Cp,gas	162.55	J/mol×K	515.33	Calculated Property
Cp,gas	177.31	J/mol×K	596.11	Calculated Property
Cp,gas	190.13	J/mol×K	676.89	Calculated Property
Cp,gas	201.18	J/mol×K	757.67	Calculated Property
Cp,gas	210.64	J/mol×K	838.44	Calculated Property
Cp,gas	218.69	J/mol×K	919.22	Calculated Property
Cp,gas	225.49	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0026719; 0.0003632]	Pa×s	[309.65; 486.11]	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			-1.14222e+01
Coefficient B			1.70221e+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.			309.65
Temperature range, max.			486.11
η	0.0026719	Pa×s	309.65	Calculated Property
η	0.0019260	Pa×s	329.26	Calculated Property
η	0.0014404	Pa×s	348.86	Calculated Property
η	0.0011110	Pa×s	368.47	Calculated Property
η	0.0008797	Pa×s	388.08	Calculated Property
η	0.0007124	Pa×s	407.69	Calculated Property
η	0.0005882	Pa×s	427.29	Calculated Property
η	0.0004939	Pa×s	446.90	Calculated Property
η	0.0004208	Pa×s	466.51	Calculated Property
η	0.0003632	Pa×s	486.11	Calculated Property

Similar Compounds

Find more compounds similar to acetoacetic acid.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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