Chemical Properties of Pentanoic acid, 4-oxo-, butyl ester (CAS 2052-15-5)

InChI

InChI=1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3

InChI Key

ISBWNEKJSSLXOD-UHFFFAOYSA-N

Formula

C9H16O3

SMILES

CCCCOC(=O)CCC(C)=O

Molecular Weight¹

172.22

CAS

2052-15-5

Other Names

• 4-Ketopentanoic acid butyl ester
• Butyl laevulinate
• Levulinic acid n-butyl ester
• Levulinic acid, butyl ester
• NSC 78451
• butyl 4-oxopentanoate
• butyl 4-oxovalerate
• butyl levulinate
• n-Butyl laevulinate
• n-butyl 4-oxopentanoate
• n-butyl levulinate

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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

Property	Value	Unit	Source
ω	0.6042		Relay (1.0) Calculated Property
ΔfG°	-414.39	kJ/mol	Joback Calculated Property
ΔfH°gas	-665.57	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.03	kJ/mol	Joback Calculated Property
ΔvapH°	60.30	kJ/mol	Relay (1.0) Calculated Property
IE	9.46	eV	Relay (1.0) Calculated Property
log10WS	-1.07		Relay (1.0) Calculated Property
logPoct/wat	1.699		Crippen Calculated Property
McVol	146.680	ml/mol	McGowan Calculated Property
Pc	2465.36	kPa	Joback Calculated Property
Inp	[1225.00; 1225.00]
Inp	1225.00		NIST
Inp	1225.00		NIST
I	[1760.00; 1760.00]
I	1760.00		NIST
I	1760.00		NIST
Tboil	510.70	K	NIST
Tc	692.00	K	Critical temperatures and pressures, heat capacities, and thermal diffusivities of levulinic acid and four n-alkyl levulinates
Tfus	244.06	K	Relay (1.0) Calculated Property
Vc	0.555	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[51.00; 56.00]	kJ/mol	[424.50; 452.00]
ΔvapH	55.50	kJ/mol	424.50	NIST
ΔvapH	51.00	kJ/mol	446.00	NIST
ΔvapH	56.00	kJ/mol	452.00	NIST
Pvap	[3.93e-03; 0.18]	kPa	[298.20; 347.80]
Pvap	3.93e-03	kPa	298.20	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	6.11e-03	kPa	303.20	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	8.95e-03	kPa	308.10	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	0.01	kPa	313.00	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	0.02	kPa	318.00	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	0.03	kPa	323.00	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	0.04	kPa	327.90	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	0.06	kPa	332.80	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	0.09	kPa	337.80	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	0.13	kPa	342.80	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	0.18	kPa	347.80	Renewable platform chemicals: Thermochemical study of levulinic acid esters
ρl	[939.80; 975.60]	kg/m3	[293.15; 333.15]
ρl	975.60	kg/m3	293.15	Solubilities and thermodynamic properties of SO2 in five biobased solvents
ρl	969.93	kg/m3	298.15	Self-aggregation of liquids from biomass in aqueous solution
ρl	966.50	kg/m3	303.15	Solubilities and thermodynamic properties of SO2 in five biobased solvents
ρl	958.20	kg/m3	313.15	Solubilities and thermodynamic properties of SO2 in five biobased solvents
ρl	949.30	kg/m3	323.15	Solubilities and thermodynamic properties of SO2 in five biobased solvents
ρl	939.80	kg/m3	333.15	Solubilities and thermodynamic properties of SO2 in five biobased solvents

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[213.67; 480.77]	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			2.74750e+01
Coefficient B			7.76040e-01
Coefficient C			-3.52500e-04
Coefficient D			2.97600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	213.67	J/mol×K	273.00	Calculated Property
Cp,gas	259.22	J/mol×K	353.78	Calculated Property
Cp,gas	300.58	J/mol×K	434.56	Calculated Property
Cp,gas	337.85	J/mol×K	515.33	Calculated Property
Cp,gas	371.12	J/mol×K	596.11	Calculated Property
Cp,gas	400.49	J/mol×K	676.89	Calculated Property
Cp,gas	426.04	J/mol×K	757.67	Calculated Property
Cp,gas	447.88	J/mol×K	838.44	Calculated Property
Cp,gas	466.09	J/mol×K	919.22	Calculated Property
Cp,gas	480.77	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0041953; 0.0003038]	Pa×s	[283.45; 484.40]	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			-1.18022e+01
Coefficient B			1.79379e+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.			283.45
Temperature range, max.			484.40
η	0.0041953	Pa×s	283.45	Calculated Property
η	0.0026429	Pa×s	305.78	Calculated Property
η	0.0017730	Pa×s	328.11	Calculated Property
η	0.0012515	Pa×s	350.43	Calculated Property
η	0.0009210	Pa×s	372.76	Calculated Property
η	0.0007017	Pa×s	395.09	Calculated Property
η	0.0005504	Pa×s	417.42	Calculated Property
η	0.0004425	Pa×s	439.74	Calculated Property
η	0.0003633	Pa×s	462.07	Calculated Property
η	0.0003038	Pa×s	484.40	Calculated Property

Similar Compounds

Find more compounds similar to Pentanoic acid, 4-oxo-, butyl ester.

Mixtures

• Sulfur dioxide + Pentanoic acid, 4-oxo-, butyl ester
• Water + Pentanoic acid, 4-oxo-, butyl ester
• Carbon dioxide + Pentanoic acid, 4-oxo-, butyl ester

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Self-aggregation of liquids from biomass in aqueous solution
• Solubilities and thermodynamic properties of SO2 in five biobased solvents
• Critical temperatures and pressures, heat capacities, and thermal diffusivities of levulinic acid and four n-alkyl levulinates
• Renewable platform chemicals: Thermochemical study of levulinic acid esters
• Solubilities of Carbon Dioxide in Five Bio-based Solvents
• Joback Method
• McGowan Method
• NIST Webbook

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