Chemical Properties of 4-Acetylbutyric acid (CAS 3128-06-1)

InChI

InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)

InChI Key

MGTZCLMLSSAXLD-UHFFFAOYSA-N

Formula

C6H10O3

SMILES

CC(=O)CCCC(=O)O

Molecular Weight¹

130.14

CAS

3128-06-1

Other Names

• 5-Oxohexanoic acid
• 5-Ketohexanoic acid
• Hexanoic acid, 5-oxo-
• «delta»-Ketocaproic acid
• «delta»-Oxocaproic acid
• «gamma»-Acetylbutyric acid
• 5-Ketocaproic acid

• 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_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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[147.31; 328.67]	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			9.39300e+00
Coefficient B			5.96620e-01
Coefficient C			-3.56500e-04
Coefficient D			7.91600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	147.31	J/mol×K	273.00	Calculated Property
Cp,gas	179.35	J/mol×K	353.78	Calculated Property
Cp,gas	207.83	J/mol×K	434.56	Calculated Property
Cp,gas	233.01	J/mol×K	515.33	Calculated Property
Cp,gas	255.13	J/mol×K	596.11	Calculated Property
Cp,gas	274.45	J/mol×K	676.89	Calculated Property
Cp,gas	291.21	J/mol×K	757.67	Calculated Property
Cp,gas	305.67	J/mol×K	838.44	Calculated Property
Cp,gas	318.07	J/mol×K	919.22	Calculated Property
Cp,gas	328.67	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0015983; 0.0003704]	Pa×s	[367.91; 514.21]	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			-1.15774e+01
Coefficient B			1.89053e+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.			367.91
Temperature range, max.			514.21
η	0.0015983	Pa×s	367.91	Calculated Property
η	0.0012860	Pa×s	384.17	Calculated Property
η	0.0010531	Pa×s	400.42	Calculated Property
η	0.0008759	Pa×s	416.68	Calculated Property
η	0.0007387	Pa×s	432.93	Calculated Property
η	0.0006308	Pa×s	449.19	Calculated Property
η	0.0005445	Pa×s	465.44	Calculated Property
η	0.0004748	Pa×s	481.70	Calculated Property
η	0.0004177	Pa×s	497.95	Calculated Property
η	0.0003704	Pa×s	514.21	Calculated Property

Similar Compounds

Find more compounds similar to 4-Acetylbutyric acid.

Sources

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

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