Chemical Properties of Propanoic acid, 2-oxo-, methyl ester (CAS 600-22-6)

InChI

InChI=1S/C4H6O3/c1-3(5)4(6)7-2/h1-2H3

InChI Key

CWKLZLBVOJRSOM-UHFFFAOYSA-N

Formula

C4H6O3

SMILES

COC(=O)C(C)=O

Molecular Weight¹

102.09

CAS

600-22-6

Other Names

• 2-oxopropanoic acid, methyl ester
• Methylglyoxylic acid methyl ester
• methyl 2-oxopropanoate
• methyl pyruvate
• pyruvic acid, methyl ester

• 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).
• P_vap : Vapor pressure (kPa).
• 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	0.4302		Relay (1.0) Calculated Property
ΔfH°gas	-501.99	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.08	kJ/mol	Joback Calculated Property
ΔvapH°	46.28	kJ/mol	Relay (1.0) Calculated Property
IE	9.88	eV	NIST
log10WS	0.11		Relay (1.0) Calculated Property
logPoct/wat	-0.252		Crippen Calculated Property
McVol	76.230	ml/mol	McGowan Calculated Property
Pc	4249.61	kPa	Joback Calculated Property
Inp	[680.00; 710.00]
Inp	701.00		NIST
Inp	701.00		NIST
Inp	680.00		NIST
Inp	710.00		NIST
Inp	680.00		NIST
Inp	701.00		NIST
I	[1180.00; 1217.00]
I	1217.00		NIST
I	1180.00		NIST
I	1217.00		NIST
I	1217.00		NIST
Tboil	[408.70; 411.00]	K
Tboil	408.70	K	NIST
Tboil	411.00 ± 6.00	K	NIST
Tboil	410.70 ± 0.60	K	NIST
Tc	600.28	K	Relay (1.0) Calculated Property
Tfus	258.92	K	Relay (1.0) Calculated Property
Vc	0.303	m3/kmol	Relay (1.0) Calculated Property

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.17; 1.23]	kPa	[279.40; 307.80]
Pvap	0.18	kPa	279.40	Thermodynamic properties of pyruvic acid and its methyl ester
Pvap	0.17	kPa	279.40	Thermodynamic properties of pyruvic acid and its methyl ester
Pvap	0.19	kPa	280.90	Thermodynamic properties of pyruvic acid and its methyl ester
Pvap	0.23	kPa	282.40	Thermodynamic properties of pyruvic acid and its methyl ester
Pvap	0.25	kPa	283.80	Thermodynamic properties of pyruvic acid and its methyl ester
Pvap	0.30	kPa	286.20	Thermodynamic properties of pyruvic acid and its methyl ester
Pvap	0.29	kPa	286.20	Thermodynamic properties of pyruvic acid and its methyl ester
Pvap	0.30	kPa	287.00	Thermodynamic properties of pyruvic acid and its methyl ester
Pvap	0.36	kPa	289.20	Thermodynamic properties of pyruvic acid and its methyl ester
Pvap	0.43	kPa	291.00	Thermodynamic properties of pyruvic acid and its methyl ester
Pvap	0.53	kPa	294.90	Thermodynamic properties of pyruvic acid and its methyl ester
Pvap	0.71	kPa	298.90	Thermodynamic properties of pyruvic acid and its methyl ester
Pvap	0.92	kPa	302.90	Thermodynamic properties of pyruvic acid and its methyl ester
Pvap	1.23	kPa	307.80	Thermodynamic properties of pyruvic acid and its methyl ester

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[107.60; 222.82]	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			3.20200e+01
Coefficient B			3.01040e-01
Coefficient C			-8.05000e-05
Coefficient D			-2.97400e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	107.60	J/mol×K	273.00	Calculated Property
Cp,gas	127.13	J/mol×K	353.78	Calculated Property
Cp,gas	145.20	J/mol×K	434.56	Calculated Property
Cp,gas	161.71	J/mol×K	515.33	Calculated Property
Cp,gas	176.57	J/mol×K	596.11	Calculated Property
Cp,gas	189.68	J/mol×K	676.89	Calculated Property
Cp,gas	200.96	J/mol×K	757.67	Calculated Property
Cp,gas	210.31	J/mol×K	838.44	Calculated Property
Cp,gas	217.62	J/mol×K	919.22	Calculated Property
Cp,gas	222.82	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0040681; 0.0002925]	Pa×s	[227.10; 414.32]	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			-1.13302e+01
Coefficient B			1.32299e+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.			227.10
Temperature range, max.			414.32
η	0.0040681	Pa×s	227.10	Calculated Property
η	0.0024952	Pa×s	247.90	Calculated Property
η	0.0016507	Pa×s	268.70	Calculated Property
η	0.0011588	Pa×s	289.51	Calculated Property
η	0.0008531	Pa×s	310.31	Calculated Property
η	0.0006526	Pa×s	331.11	Calculated Property
η	0.0005153	Pa×s	351.91	Calculated Property
η	0.0004178	Pa×s	372.71	Calculated Property
η	0.0003463	Pa×s	393.51	Calculated Property
η	0.0002925	Pa×s	414.32	Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, 2-oxo-, methyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Thermodynamic properties of pyruvic acid and its methyl ester
• Joback Method
• McGowan Method
• NIST Webbook

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