Chemical Properties of Pentanoic acid, 3-methyl-4-oxo- (CAS 6628-79-1)

InChI

InChI=1S/C6H10O3/c1-4(5(2)7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)

InChI Key

NFIWUVRBASXMGK-UHFFFAOYSA-N

Formula

C6H10O3

SMILES

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

Molecular Weight¹

130.14

CAS

6628-79-1

Other Names

• 3-Methyl-4-oxopentanoic acid
• Levulinic acid, 3-methyl
• 3-Methyllevulinic 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	[147.00; 329.21]	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			7.71100e+00
Coefficient B			6.02540e-01
Coefficient C			-3.59700e-04
Coefficient D			7.86600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	147.00	J/mol×K	273.00	Calculated Property
Cp,gas	179.34	J/mol×K	353.78	Calculated Property
Cp,gas	208.08	J/mol×K	434.56	Calculated Property
Cp,gas	233.46	J/mol×K	515.33	Calculated Property
Cp,gas	255.74	J/mol×K	596.11	Calculated Property
Cp,gas	275.15	J/mol×K	676.89	Calculated Property
Cp,gas	291.96	J/mol×K	757.67	Calculated Property
Cp,gas	306.41	J/mol×K	838.44	Calculated Property
Cp,gas	318.74	J/mol×K	919.22	Calculated Property
Cp,gas	329.21	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0019358; 0.0003421]	Pa×s	[352.91; 516.87]	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			-1.17114e+01
Coefficient B			1.92835e+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.			352.91
Temperature range, max.			516.87
η	0.0019358	Pa×s	352.91	Calculated Property
η	0.0014804	Pa×s	371.13	Calculated Property
η	0.0011609	Pa×s	389.35	Calculated Property
η	0.0009303	Pa×s	407.56	Calculated Property
η	0.0007598	Pa×s	425.78	Calculated Property
η	0.0006310	Pa×s	444.00	Calculated Property
η	0.0005317	Pa×s	462.22	Calculated Property
η	0.0004539	Pa×s	480.44	Calculated Property
η	0.0003920	Pa×s	498.65	Calculated Property
η	0.0003421	Pa×s	516.87	Calculated Property

Similar Compounds

Find more compounds similar to Pentanoic acid, 3-methyl-4-oxo-.

Sources

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

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