Chemical Properties of Methyl acetoacetate (CAS 105-45-3)

InChI

InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3

InChI Key

WRQNANDWMGAFTP-UHFFFAOYSA-N

Formula

C5H8O3

SMILES

COC(=O)CC(C)=O

Molecular Weight¹

116.12

CAS

105-45-3

Other Names

• 3-Oxobutanoic acid methyl ester
• 3-oxobutanoic acid, methyl ester
• Acetoacetic methyl ester
• Butanoic acid, 3-oxo-, methyl ester
• Methyl 3-oxobutyrate
• Methyl acetylacetate
• Methyl acetylacetonate
• Methylester kyseliny acetoctove
• acetoacetic acid, methyl ester
• methyl 3-oxobutanoate

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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_fH°_liquid : Liquid phase 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• ρ_l : Liquid Density (kg/m³).
• I : Polar retention indices.
• γ : Surface Tension (N/m).
• 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

Property	Value	Unit	Source
ω	0.4417		Relay (1.0) Calculated Property
ΔcH°liquid	-2487.70	kJ/mol	NIST
ΔfH°gas	-558.43	kJ/mol	Relay (1.0) Calculated Property
ΔfH°liquid	-623.21	kJ/mol	NIST
ΔfusH°	13.09	kJ/mol	Joback Calculated Property
ΔvapH°	48.83	kJ/mol	Relay (1.0) Calculated Property
IE	9.81	eV	NIST
log10WS	0.13		Relay (1.0) Calculated Property
logPoct/wat	0.138		Crippen Calculated Property
McVol	90.320	ml/mol	McGowan Calculated Property
Pc	3960.52	kPa	Joback Calculated Property
I	1396.00		NIST
Tboil	[442.70; 445.20]	K
Tboil	442.70	K	NIST
Tboil	444.90	K	NIST
Tboil	443.00	K	NIST
Tboil	443.00 ± 3.00	K	NIST
Tboil	444.75	K	NIST
Tboil	445.20 ± 0.80	K	NIST
Tboil	442.70 ± 0.50	K	NIST
Tc	652.80	K	DIPPR Project 851 - Thirty Years of Vapor-Liquid Critical Point Measurements and Experimental Technique Development
Tfus	241.25	K	NIST
Vc	0.331	m3/kmol	Relay (1.0) Calculated Property

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[176.41; 220.34]	J/mol×K	[443.96; 634.74]
Cp,gas	176.41	J/mol×K	443.96	Joback Calculated Property
Cp,gas	184.43	J/mol×K	475.76	Joback Calculated Property
Cp,gas	192.17	J/mol×K	507.55	Joback Calculated Property
Cp,gas	199.65	J/mol×K	539.35	Joback Calculated Property
Cp,gas	206.83	J/mol×K	571.15	Joback Calculated Property
Cp,gas	213.74	J/mol×K	602.95	Joback Calculated Property
Cp,gas	220.34	J/mol×K	634.74	Joback Calculated Property
η	[0.0003266; 0.0025634]	Pa×s	[268.20; 443.96]
η	0.0025634	Pa×s	268.20	Joback Calculated Property
η	0.0015356	Pa×s	297.49	Joback Calculated Property
η	0.0010084	Pa×s	326.79	Joback Calculated Property
η	0.0007096	Pa×s	356.08	Joback Calculated Property
η	0.0005268	Pa×s	385.37	Joback Calculated Property
η	0.0004079	Pa×s	414.67	Joback Calculated Property
η	0.0003266	Pa×s	443.96	Joback Calculated Property
ΔvapH	45.40	kJ/mol	367.50	NIST
ρl	[1016.95; 1081.93]	kg/m3	[288.20; 348.20]
ρl	1081.93	kg/m3	288.20	Excess Molar Enthalpies of Methyl Acetoacetate + (Methanol, + Ethanol, + 1-Propanol, and + 2-Propanol) at T = (288.2, 298.2, 313.2, and 328.2) K and p = 101.3 kPa
ρl	1071.18	kg/m3	298.20	Excess Molar Enthalpies of Methyl Acetoacetate + (Methanol, + Ethanol, + 1-Propanol, and + 2-Propanol) at T = (288.2, 298.2, 313.2, and 328.2) K and p = 101.3 kPa
ρl	1055.01	kg/m3	313.20	Excess Molar Enthalpies of Methyl Acetoacetate + (Methanol, + Ethanol, + 1-Propanol, and + 2-Propanol) at T = (288.2, 298.2, 313.2, and 328.2) K and p = 101.3 kPa
ρl	1038.78	kg/m3	328.20	Excess Molar Enthalpies of Methyl Acetoacetate + (Methanol, + Ethanol, + 1-Propanol, and + 2-Propanol) at T = (288.2, 298.2, 313.2, and 328.2) K and p = 101.3 kPa
ρl	1027.89	kg/m3	338.20	Excess Molar Enthalpies of Methyl Acetoacetate + (Methanol, + Ethanol, + 1-Propanol, and + 2-Propanol) at T = (288.2, 298.2, 313.2, and 328.2) K and p = 101.3 kPa
ρl	1016.95	kg/m3	348.20	Excess Molar Enthalpies of Methyl Acetoacetate + (Methanol, + Ethanol, + 1-Propanol, and + 2-Propanol) at T = (288.2, 298.2, 313.2, and 328.2) K and p = 101.3 kPa
γ	0.04	N/m	298.15	Concentration Dependence of Surface Tension for Very Dilute Aqueous Solutions of Organic Non-Electrolytes

Similar Compounds

Find more compounds similar to Methyl acetoacetate.

Mixtures

• Methyl acetoacetate + Water
• Methyl acetoacetate + Methyl Alcohol
• Ethanol + Methyl acetoacetate
• 1-Propanol + Methyl acetoacetate
• 2-Propanol + Methyl acetoacetate

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Solute-Solvent Interactions of Alkyl Acetoacetates in Aqueous {1-Butyl-3-Methylimidazolium Bromide [bmim][Br]}Ionic Liquid Solutions in the Temperature Interval (288.15 - 308.15 ) K
• DIPPR Project 851 - Thirty Years of Vapor-Liquid Critical Point Measurements and Experimental Technique Development
• Concentration Dependence of Surface Tension for Very Dilute Aqueous Solutions of Organic Non-Electrolytes
• Excess Molar Enthalpies of Methyl Acetoacetate + (Methanol, + Ethanol, + 1-Propanol, and + 2-Propanol) at T = (288.2, 298.2, 313.2, and 328.2) K and p = 101.3 kPa
• Solute Solvent Interactions of Alkyl Acetoacetates in Aqueous {1-Butyl-3-methylimidazolium Chloride [bmim][Cl]} Ionic Liquid Solutions in the Temperature Interval (288.15 308.15) K
• Joback Method
• McGowan Method
• NIST Webbook

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