Chemical Properties of Butanoic acid, 3-oxo-, 2-propenyl ester (CAS 1118-84-9)

InChI

InChI=1S/C7H10O3/c1-3-4-10-7(9)5-6(2)8/h3H,1,4-5H2,2H3

InChI Key

AXLMPTNTPOWPLT-UHFFFAOYSA-N

Formula

C7H10O3

SMILES

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

Molecular Weight¹

142.15

CAS

1118-84-9

Other Names

• Acetoacetic acid, allyl ester
• Allyl acetoacetate
• Allyl acetylacetate

• 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).
• 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, Log10 of Water solubility in mol/l 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	[161.43; 349.08]	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			2.63020e+01
Coefficient B			5.66020e-01
Coefficient C			-2.66600e-04
Coefficient D			2.33600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	161.43	J/mol×K	273.00	Calculated Property
Cp,gas	194.21	J/mol×K	353.78	Calculated Property
Cp,gas	223.84	J/mol×K	434.56	Calculated Property
Cp,gas	250.39	J/mol×K	515.33	Calculated Property
Cp,gas	273.93	J/mol×K	596.11	Calculated Property
Cp,gas	294.53	J/mol×K	676.89	Calculated Property
Cp,gas	312.27	J/mol×K	757.67	Calculated Property
Cp,gas	327.23	J/mol×K	838.44	Calculated Property
Cp,gas	339.48	J/mol×K	919.22	Calculated Property
Cp,gas	349.08	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0040244; 0.0003021]	Pa×s	[259.15; 459.21]	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			-1.14591e+01
Coefficient B			1.54031e+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.			259.15
Temperature range, max.			459.21
η	0.0040244	Pa×s	259.15	Calculated Property
η	0.0025164	Pa×s	281.38	Calculated Property
η	0.0016855	Pa×s	303.61	Calculated Property
η	0.0011924	Pa×s	325.84	Calculated Property
η	0.0008816	Pa×s	348.06	Calculated Property
η	0.0006760	Pa×s	370.29	Calculated Property
η	0.0005341	Pa×s	392.52	Calculated Property
η	0.0004328	Pa×s	414.75	Calculated Property
η	0.0003583	Pa×s	436.98	Calculated Property
η	0.0003021	Pa×s	459.21	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 3-oxo-, 2-propenyl 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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