Chemical Properties of Butanoic acid, 2-chloro-3-oxo-, methyl ester (CAS 4755-81-1)

InChI

InChI=1S/C5H7ClO3/c1-3(7)4(6)5(8)9-2/h4H,1-2H3

InChI Key

GYQRIAVRKLRQKP-UHFFFAOYSA-N

Formula

C5H7ClO3

SMILES

COC(=O)C(Cl)C(C)=O

Molecular Weight¹

150.56

CAS

4755-81-1

Other Names

• Methyl 2-chloroacetoacetate

• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[141.90; 283.22]	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			4.23200e+01
Coefficient B			4.08740e-01
Coefficient C			-1.58500e-04
Coefficient D			-9.34000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	141.90	J/mol×K	273.00	Calculated Property
Cp,gas	166.67	J/mol×K	353.78	Calculated Property
Cp,gas	189.24	J/mol×K	434.56	Calculated Property
Cp,gas	209.59	J/mol×K	515.33	Calculated Property
Cp,gas	227.67	J/mol×K	596.11	Calculated Property
Cp,gas	243.47	J/mol×K	676.89	Calculated Property
Cp,gas	256.96	J/mol×K	757.67	Calculated Property
Cp,gas	268.10	J/mol×K	838.44	Calculated Property
Cp,gas	276.86	J/mol×K	919.22	Calculated Property
Cp,gas	283.22	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0058112; 0.0003175]	Pa×s	[253.29; 462.87]	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			-1.15686e+01
Coefficient B			1.62629e+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.			253.29
Temperature range, max.			462.87
η	0.0058112	Pa×s	253.29	Calculated Property
η	0.0033845	Pa×s	276.58	Calculated Property
η	0.0021438	Pa×s	299.86	Calculated Property
η	0.0014503	Pa×s	323.15	Calculated Property
η	0.0010340	Pa×s	346.44	Calculated Property
η	0.0007694	Pa×s	369.72	Calculated Property
η	0.0005928	Pa×s	393.01	Calculated Property
η	0.0004703	Pa×s	416.30	Calculated Property
η	0.0003824	Pa×s	439.58	Calculated Property
η	0.0003175	Pa×s	462.87	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 2-chloro-3-oxo-, methyl ester.

Sources

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

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