Chemical Properties of Hexanoic acid, 5-oxo-, methyl ester (CAS 13984-50-4)

InChI

InChI=1S/C7H12O3/c1-6(8)4-3-5-7(9)10-2/h3-5H2,1-2H3

InChI Key

AVVPOKSKJSJVIX-UHFFFAOYSA-N

Formula

C7H12O3

SMILES

COC(=O)CCCC(C)=O

Molecular Weight¹

144.17

CAS

13984-50-4

Other Names

• Methyl 4-acetylbutyrate
• Methyl 5-oxohexanoate
• 5-Oxohexanoic acid methyl ester
• Methyl ester of 5-oxohexanoic acid

• 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	[171.24; 377.59]	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			2.92930e+01
Coefficient B			5.86040e-01
Coefficient C			-2.43700e-04
Coefficient D			5.96000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	171.24	J/mol×K	273.00	Calculated Property
Cp,gas	206.38	J/mol×K	353.78	Calculated Property
Cp,gas	238.43	J/mol×K	434.56	Calculated Property
Cp,gas	267.40	J/mol×K	515.33	Calculated Property
Cp,gas	293.30	J/mol×K	596.11	Calculated Property
Cp,gas	316.17	J/mol×K	676.89	Calculated Property
Cp,gas	336.01	J/mol×K	757.67	Calculated Property
Cp,gas	352.85	J/mol×K	838.44	Calculated Property
Cp,gas	366.70	J/mol×K	919.22	Calculated Property
Cp,gas	377.59	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0043890; 0.0003086]	Pa×s	[260.91; 458.89]	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			-1.15820e+01
Coefficient B			1.60547e+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.			260.91
Temperature range, max.			458.89
η	0.0043890	Pa×s	260.91	Calculated Property
η	0.0027200	Pa×s	282.91	Calculated Property
η	0.0018062	Pa×s	304.90	Calculated Property
η	0.0012673	Pa×s	326.90	Calculated Property
η	0.0009299	Pa×s	348.90	Calculated Property
η	0.0007078	Pa×s	370.90	Calculated Property
η	0.0005554	Pa×s	392.89	Calculated Property
η	0.0004472	Pa×s	414.89	Calculated Property
η	0.0003681	Pa×s	436.89	Calculated Property
η	0.0003086	Pa×s	458.89	Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, 5-oxo-, methyl ester.

Sources

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

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