Chemical Properties of Pentanoic acid, 4-oxo-, methyl ester (CAS 624-45-3)

InChI

InChI=1S/C6H10O3/c1-5(7)3-4-6(8)9-2/h3-4H2,1-2H3

InChI Key

UAGJVSRUFNSIHR-UHFFFAOYSA-N

Formula

C6H10O3

SMILES

COC(=O)CCC(C)=O

Molecular Weight¹

130.14

CAS

624-45-3

Other Names

• 4-Oxo-pentanoic acid methyl ester
• 4-Oxo-pentanoic acid methyl ester (methyl levulinate)
• Levulinic acid, methyl ester
• Methyl ester of 4-Oxopentanoic acid
• methyl 4-oxopentanoate
• methyl 4-oxovalerate
• methyl levulate
• methyl 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_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	0.4844		Relay (1.0) Calculated Property
ΔfG°	-439.65	kJ/mol	Joback Calculated Property
ΔfH°gas	-582.43	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.26	kJ/mol	Joback Calculated Property
ΔvapH°	56.78	kJ/mol	Relay (1.0) Calculated Property
IE	9.68	eV	Relay (1.0) Calculated Property
log10WS	0.19		Relay (1.0) Calculated Property
logPoct/wat	0.529		Crippen Calculated Property
McVol	104.410	ml/mol	McGowan Calculated Property
Pc	3356.75	kPa	Joback Calculated Property
Inp	[946.00; 1002.00]
Inp	946.00		NIST
Inp	981.00		NIST
Inp	1002.00		NIST
Inp	946.00		NIST
Inp	948.00		NIST
Inp	956.00		NIST
Inp	956.00		NIST
Inp	981.00		NIST
I	[1534.00; 1560.00]
I	1560.00		NIST
I	1534.00		NIST
I	1560.00		NIST
I	1534.00		NIST
Tboil	469.20	K	NIST
Tc	668.00	K	Critical temperatures and pressures, heat capacities, and thermal diffusivities of levulinic acid and four n-alkyl levulinates
Tfus	248.75	K	Relay (1.0) Calculated Property
Vc	0.391	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[50.40; 51.10]	kJ/mol	[391.50; 410.00]
ΔvapH	50.40	kJ/mol	391.50	NIST
ΔvapH	51.10	kJ/mol	410.00	NIST
Pvap	[0.03; 1.47]	kPa	[293.50; 353.20]
Pvap	0.03	kPa	293.50	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	0.04	kPa	298.50	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	0.06	kPa	303.30	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	0.09	kPa	308.50	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	0.14	kPa	313.40	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	0.18	kPa	318.30	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	0.26	kPa	323.20	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	0.36	kPa	328.20	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	0.50	kPa	333.20	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	0.66	kPa	338.20	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	0.88	kPa	343.10	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	1.14	kPa	348.20	Renewable platform chemicals: Thermochemical study of levulinic acid esters
Pvap	1.47	kPa	353.20	Renewable platform chemicals: Thermochemical study of levulinic acid esters
ρl	1045.40	kg/m3	298.15	Self-aggregation of liquids from biomass in aqueous solution

Datasets

Mass density, kg/m3

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Mass density, kg/m3 - Liquid
278.15	101.00	1065.229
280.65	101.00	1062.751
283.15	101.00	1060.272
285.65	101.00	1057.79
288.15	101.00	1055.311
290.65	101.00	1052.833
293.15	101.00	1050.353
295.65	101.00	1047.876
298.15	101.00	1045.396
300.65	101.00	1042.916
303.15	101.00	1040.435
305.65	101.00	1037.953
308.15	101.00	1035.47
310.65	101.00	1032.987
313.15	101.00	1030.502
315.65	101.00	1028.015
318.15	101.00	1025.528
320.65	101.00	1023.039
323.15	101.00	1020.547
325.65	101.00	1018.054
328.15	101.00	1015.557
330.65	101.00	1013.06
333.15	101.00	1010.561
335.65	101.00	1008.058
338.15	101.00	1005.552
283.15	100.00	1060.29
288.15	100.00	1055.31
293.15	100.00	1050.3
298.15	100.00	1045.38
303.15	100.00	1040.44
308.15	100.00	1035.54
313.15	100.00	1030.55
318.15	100.00	1025.58
323.15	100.00	1020.49
328.15	100.00	1015.61
333.15	100.00	1010.56
338.15	100.00	1005.52
283.15	2500.00	1062.16
288.15	2500.00	1057.25
293.15	2500.00	1052.33
298.15	2500.00	1047.36
303.15	2500.00	1042.52
308.15	2500.00	1037.62
313.15	2500.00	1032.72
318.15	2500.00	1027.81
323.15	2500.00	1022.88
328.15	2500.00	1017.91
333.15	2500.00	1012.95
338.15	2500.00	1007.98
283.15	5000.00	1063.68
288.15	5000.00	1058.78
293.15	5000.00	1053.92
298.15	5000.00	1049.14
303.15	5000.00	1044.34
308.15	5000.00	1039.43
313.15	5000.00	1034.49
318.15	5000.00	1029.63
323.15	5000.00	1024.69
328.15	5000.00	1019.85
333.15	5000.00	1014.89
338.15	5000.00	1009.95
283.15	7500.00	1065.19
288.15	7500.00	1060.35
293.15	7500.00	1055.56
298.15	7500.00	1050.79
303.15	7500.00	1045.93
308.15	7500.00	1041.06
313.15	7500.00	1036.23
318.15	7500.00	1031.41
323.15	7500.00	1026.57
328.15	7500.00	1021.73
333.15	7500.00	1016.89
338.15	7500.00	1012.01
283.15	10000.00	1066.72
288.15	10000.00	1061.84
293.15	10000.00	1057.05
298.15	10000.00	1052.35
303.15	10000.00	1047.54
308.15	10000.00	1042.78
313.15	10000.00	1037.95
318.15	10000.00	1033.21
323.15	10000.00	1028.34
328.15	10000.00	1023.55
333.15	10000.00	1018.69
338.15	10000.00	1013.94
283.15	20000.00	1072.35
288.15	20000.00	1067.71
293.15	20000.00	1063.03
298.15	20000.00	1058.57
303.15	20000.00	1053.84
308.15	20000.00	1049.29
313.15	20000.00	1044.5
318.15	20000.00	1039.93
323.15	20000.00	1035.2
328.15	20000.00	1030.73
333.15	20000.00	1025.95
338.15	20000.00	1021.4
283.15	30000.00	1077.77
288.15	30000.00	1073.2
293.15	30000.00	1068.66
298.15	30000.00	1064.4
303.15	30000.00	1059.68
308.15	30000.00	1055.2
313.15	30000.00	1050.69
318.15	30000.00	1046.25
323.15	30000.00	1041.67
328.15	30000.00	1037.3
333.15	30000.00	1032.71
338.15	30000.00	1028.29
283.15	40000.00	1082.9
288.15	40000.00	1078.45
293.15	40000.00	1073.99
298.15	40000.00	1069.98
303.15	40000.00	1065.23
308.15	40000.00	1060.99
313.15	40000.00	1056.5
318.15	40000.00	1052.2
323.15	40000.00	1047.68
328.15	40000.00	1043.5
333.15	40000.00	1039.01
338.15	40000.00	1034.77
283.15	50000.00	1087.68
288.15	50000.00	1083.39
293.15	50000.00	1079.05
298.15	50000.00	1075.16
303.15	50000.00	1070.58
308.15	50000.00	1066.36
313.15	50000.00	1061.97
318.15	50000.00	1057.79
323.15	50000.00	1053.46
328.15	50000.00	1049.36
333.15	50000.00	1044.91
338.15	50000.00	1040.88
283.15	60000.00	1092.28
288.15	60000.00	1088.19
293.15	60000.00	1083.84
298.15	60000.00	1079.87
303.15	60000.00	1075.6
308.15	60000.00	1071.57
313.15	60000.00	1067.19
318.15	60000.00	1063.14
323.15	60000.00	1058.87
328.15	60000.00	1054.88
333.15	60000.00	1050.58
338.15	60000.00	1046.63
Reference

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[150.03; 326.00]	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			3.02020e+01
Coefficient B			4.91040e-01
Coefficient C			-1.89300e-04
Coefficient D			-5.94000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	150.03	J/mol×K	273.00	Calculated Property
Cp,gas	179.97	J/mol×K	353.78	Calculated Property
Cp,gas	207.35	J/mol×K	434.56	Calculated Property
Cp,gas	232.17	J/mol×K	515.33	Calculated Property
Cp,gas	254.39	J/mol×K	596.11	Calculated Property
Cp,gas	274.01	J/mol×K	676.89	Calculated Property
Cp,gas	290.99	J/mol×K	757.67	Calculated Property
Cp,gas	305.33	J/mol×K	838.44	Calculated Property
Cp,gas	317.01	J/mol×K	919.22	Calculated Property
Cp,gas	326.00	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0043769; 0.0002604]	Pa×s	[249.64; 467.60]	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			-1.14854e+01
Coefficient B			1.51131e+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.			249.64
Temperature range, max.			467.60
η	0.0043769	Pa×s	249.64	Calculated Property
η	0.0025625	Pa×s	273.86	Calculated Property
η	0.0016366	Pa×s	298.08	Calculated Property
η	0.0011181	Pa×s	322.29	Calculated Property
η	0.0008057	Pa×s	346.51	Calculated Property
η	0.0006059	Pa×s	370.73	Calculated Property
η	0.0004719	Pa×s	394.95	Calculated Property
η	0.0003783	Pa×s	419.16	Calculated Property
η	0.0003107	Pa×s	443.38	Calculated Property
η	0.0002604	Pa×s	467.60	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.13; 99.89]	kPa	[312.90; 470.90]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.58629e+01
Coefficient B			-4.80332e+03
Coefficient C			-4.42710e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			312.90
Temperature range, max.			470.90
Pvap	0.13	kPa	312.90	Calculated Property
Pvap	0.40	kPa	330.46	Calculated Property
Pvap	1.05	kPa	348.01	Calculated Property
Pvap	2.49	kPa	365.57	Calculated Property
Pvap	5.41	kPa	383.12	Calculated Property
Pvap	10.87	kPa	400.68	Calculated Property
Pvap	20.46	kPa	418.23	Calculated Property
Pvap	36.39	kPa	435.79	Calculated Property
Pvap	61.61	kPa	453.34	Calculated Property
Pvap	99.89	kPa	470.90	Calculated Property

Similar Compounds

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

Mixtures

• Water + Pentanoic acid, 4-oxo-, methyl ester

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Thermophysical study of methyl levulinate
• Self-aggregation of liquids from biomass in aqueous solution
• 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
• Joback Method
• McGowan Method
• NIST Webbook

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