Chemical Properties of Butanoic acid, 2-acetyl-3-methyl-, ethyl ester (CAS 1522-46-9)

InChI

InChI=1S/C9H16O3/c1-5-12-9(11)8(6(2)3)7(4)10/h6,8H,5H2,1-4H3

InChI Key

DMIFFKCVURTPTG-UHFFFAOYSA-N

Formula

C9H16O3

SMILES

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

Molecular Weight¹

172.22

CAS

1522-46-9

Other Names

• Acetoacetic acid, 2-isopropyl-, ethyl ester
• Ethyl «alpha»-isopropylacetoacetate
• Ethyl 2-acetyl-3-methylbutanoate
• Ethyl 2-isopropylacetoacetate
• 2-Isopropylacetoacetic acid ethyl ester
• ethyl 2-acetyl-3-methylbutyrate

• 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_boilr : Boiling point at reduced pressure (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

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[369.50; 370.70]	K	[2.70; 2.70]
Tboilr	370.70	K	2.70	NIST
Tboilr	369.50 ± 0.50	K	2.70	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[213.04; 481.85]	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			2.41110e+01
Coefficient B			7.87880e-01
Coefficient C			-3.58900e-04
Coefficient D			2.87600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	213.04	J/mol×K	273.00	Calculated Property
Cp,gas	259.20	J/mol×K	353.78	Calculated Property
Cp,gas	301.07	J/mol×K	434.56	Calculated Property
Cp,gas	338.76	J/mol×K	515.33	Calculated Property
Cp,gas	372.33	J/mol×K	596.11	Calculated Property
Cp,gas	401.90	J/mol×K	676.89	Calculated Property
Cp,gas	427.54	J/mol×K	757.67	Calculated Property
Cp,gas	449.35	J/mol×K	838.44	Calculated Property
Cp,gas	467.43	J/mol×K	919.22	Calculated Property
Cp,gas	481.85	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0091475; 0.0002540]	Pa×s	[253.45; 493.00]	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			-1.20702e+01
Coefficient B			1.86943e+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.			253.45
Temperature range, max.			493.00
η	0.0091475	Pa×s	253.45	Calculated Property
η	0.0045380	Pa×s	280.07	Calculated Property
η	0.0025426	Pa×s	306.68	Calculated Property
η	0.0015627	Pa×s	333.30	Calculated Property
η	0.0010321	Pa×s	359.92	Calculated Property
η	0.0007218	Pa×s	386.53	Calculated Property
η	0.0005285	Pa×s	413.15	Calculated Property
η	0.0004019	Pa×s	439.77	Calculated Property
η	0.0003153	Pa×s	466.39	Calculated Property
η	0.0002540	Pa×s	493.00	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 2-acetyl-3-methyl-, ethyl ester.

Sources

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

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