Chemical Properties of Pentanoic acid, 4-oxo-, ethyl ester (CAS 539-88-8)

InChI

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

InChI Key

GMEONFUTDYJSNV-UHFFFAOYSA-N

Formula

C7H12O3

SMILES

CCOC(=O)CCC(C)=O

Molecular Weight¹

144.17

CAS

539-88-8

Other Names

• 4-Oxopentanoic acid ethyl ester
• Ethyl 3-acetylpropionate
• Ethyl 4-ketovalerate
• Ethyl ketovalerate
• Ethyl laevulinate
• Ethyl levulate
• Levulinic acid, ethyl ester
• NSC 24876
• ethyl 4-oxopentanoate
• ethyl 4-oxovalerate
• ethyl 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_p : 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	0.5141		Relay (1.0) Calculated Property
ΔfG°	-431.23	kJ/mol	Joback Calculated Property
ΔfH°gas	-628.45	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.85	kJ/mol	Joback Calculated Property
ΔvapH°	56.42	kJ/mol	Relay (1.0) Calculated Property
IE	9.54	eV	Relay (1.0) Calculated Property
log10WS	-0.13		Relay (1.0) Calculated Property
logPoct/wat	0.919		Crippen Calculated Property
McVol	118.500	ml/mol	McGowan Calculated Property
Pc	3012.33	kPa	Joback Calculated Property
Inp	[1020.00; 1070.00]
Inp	1023.00		NIST
Inp	1024.00		NIST
Inp	Outlier 1070.00		NIST
Inp	1020.00		NIST
Inp	1029.00		NIST
Inp	1023.00		NIST
Ip	[1567.00; 1614.00]
Ip	1607.00		NIST
Ip	1610.00		NIST
Ip	1607.00		NIST
Ip	1600.00		NIST
Ip	1607.00		NIST
Ip	1614.00		NIST
Ip	1607.00		NIST
Ip	1602.00		NIST
Ip	Outlier 1567.00		NIST
Ip	1601.00		NIST
Ip	1607.00		NIST
Tboil	479.00	K	NIST
Tc	669.00	K	Critical temperatures and pressures, heat capacities, and thermal diffusivities of levulinic acid and four n-alkyl levulinates
Tfus	254.56	K	Relay (1.0) Calculated Property
Vc	0.449	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[51.60; 58.30]	kJ/mol	[400.00; 420.00]
ΔvapH	58.30	kJ/mol	400.00	NIST
ΔvapH	51.60	kJ/mol	420.00	NIST
Pvap	[0.02; 0.76]	kPa	[293.50; 348.80]
Pvap	0.02	kPa	293.50	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	0.03	kPa	298.40	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	0.04	kPa	303.30	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	0.05	kPa	308.30	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	0.08	kPa	313.30	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	0.11	kPa	318.30	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	0.16	kPa	323.30	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	0.23	kPa	328.20	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	0.31	kPa	333.10	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	0.41	kPa	338.10	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	0.55	kPa	343.10	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	0.76	kPa	348.80	Renewable platform chemicals: Thermochemical study of levulinic acid esters
ρl	[975.10; 1013.20]	kg/m3	[293.15; 333.15]
ρl	1013.20	kg/m3	293.15	Solubilities and thermodynamic properties of SO2 in five biobased solvents
ρl	1007.54	kg/m3	298.15	Self-aggregation of liquids from biomass in aqueous solution
ρl	1005.30	kg/m3	303.15	Solubilities and thermodynamic properties of SO2 in five biobased solvents
ρl	994.90	kg/m3	313.15	Solubilities and thermodynamic properties of SO2 in five biobased solvents
ρl	984.60	kg/m3	323.15	Solubilities and thermodynamic properties of SO2 in five biobased solvents
ρl	975.10	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	[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; 0.0002877]	Pa×s	[260.91; 468.30]	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.			468.30
η	0.0043890	Pa×s	260.91	Calculated Property
η	0.0026638	Pa×s	283.95	Calculated Property
η	0.0017425	Pa×s	307.00	Calculated Property
η	0.0012095	Pa×s	330.04	Calculated Property
η	0.0008805	Pa×s	353.08	Calculated Property
η	0.0006664	Pa×s	376.13	Calculated Property
η	0.0005209	Pa×s	399.17	Calculated Property
η	0.0004182	Pa×s	422.21	Calculated Property
η	0.0003435	Pa×s	445.26	Calculated Property
η	0.0002877	Pa×s	468.30	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[361.00; 507.50]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.51235e+01
Coefficient B			-4.24496e+03
Coefficient C			-7.48680e+01
Temperature range, min.			361.00
Temperature range, max.			507.50
Pvap	1.33	kPa	361.00	Calculated Property
Pvap	2.96	kPa	377.28	Calculated Property
Pvap	6.07	kPa	393.56	Calculated Property
Pvap	11.60	kPa	409.83	Calculated Property
Pvap	20.86	kPa	426.11	Calculated Property
Pvap	35.63	kPa	442.39	Calculated Property
Pvap	58.16	kPa	458.67	Calculated Property
Pvap	91.21	kPa	474.94	Calculated Property
Pvap	138.10	kPa	491.22	Calculated Property
Pvap	202.67	kPa	507.50	Calculated Property
Pvap	[0.13; 102.03]	kPa	[320.40; 479.40]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.61134e+01
Coefficient B			-4.98512e+03
Coefficient C			-4.54660e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			320.40
Temperature range, max.			479.40
Pvap	0.13	kPa	320.40	Calculated Property
Pvap	0.40	kPa	338.07	Calculated Property
Pvap	1.05	kPa	355.73	Calculated Property
Pvap	2.49	kPa	373.40	Calculated Property
Pvap	5.41	kPa	391.07	Calculated Property
Pvap	10.92	kPa	408.73	Calculated Property
Pvap	20.63	kPa	426.40	Calculated Property
Pvap	36.85	kPa	444.07	Calculated Property
Pvap	62.66	kPa	461.73	Calculated Property
Pvap	102.03	kPa	479.40	Calculated Property

Similar Compounds

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

Mixtures

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

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
• Phase Equilibrium Measurements and Thermodynamic Modeling of the Systems (CO2 + Ethyl Levulinate) and (CO2 + Levulinic Acid)
• Phase Equilibria in Systems with Levulinic Acid and Ethyl Levulinate
• Solubilities of Carbon Dioxide in Five Bio-based Solvents
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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