Chemical Properties of Propanoic acid, 2-oxo- (CAS 127-17-3)

InChI

InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)

InChI Key

LCTONWCANYUPML-UHFFFAOYSA-N

Formula

C3H4O3

SMILES

CC(=O)C(=O)O

Molecular Weight¹

88.06

CAS

127-17-3

Other Names

• 2-oxopropanoic acid
• 2-oxopropionic acid
• Acetylformic acid
• BTS
• CH3COCOOH
• Pyroracemic Acid
• pyruvic acid
• «alpha»-Ketopropionic acid

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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).
• I_np : Non-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	0.6200		Relay (1.0) Calculated Property
ΔcH°liquid	-1165.30	kJ/mol	NIST
ΔcH°solid	-1166.40	kJ/mol	NIST
ΔfG°	-498.45	kJ/mol	Joback Calculated Property
ΔfH°gas	-526.64	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.27	kJ/mol	Joback Calculated Property
ΔvapH°	60.43	kJ/mol	Relay (1.0) Calculated Property
IE	[9.90; 10.42]	eV
IE	9.90	eV	NIST
IE	10.42	eV	NIST
log10WS	0.74		Relay (1.0) Calculated Property
logPoct/wat	-0.340		Crippen Calculated Property
McVol	62.140	ml/mol	McGowan Calculated Property
Pc	5454.60	kPa	Joback Calculated Property
Inp	[1249.00; 1249.00]
Inp	1249.00		NIST
Inp	1249.00		NIST
Tboil	438.20	K	NIST
Tc	675.99	K	Relay (1.0) Calculated Property
Tfus	327.96	K	Relay (1.0) Calculated Property
Vc	0.249	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	51.40	kJ/mol	366.00	NIST
Pvap	[0.29; 1.52]	kPa	[308.20; 336.40]
Pvap	0.29	kPa	308.20	Thermodynamic properties of pyruvic acid and its methyl ester
Pvap	0.38	kPa	313.30	Thermodynamic properties of pyruvic acid and its methyl ester
Pvap	0.38	kPa	313.30	Thermodynamic properties of pyruvic acid and its methyl ester
Pvap	0.43	kPa	315.90	Thermodynamic properties of pyruvic acid and its methyl ester
Pvap	0.45	kPa	316.80	Thermodynamic properties of pyruvic acid and its methyl ester
Pvap	0.51	kPa	318.30	Thermodynamic properties of pyruvic acid and its methyl ester
Pvap	0.60	kPa	320.90	Thermodynamic properties of pyruvic acid and its methyl ester
Pvap	0.60	kPa	320.90	Thermodynamic properties of pyruvic acid and its methyl ester
Pvap	0.80	kPa	325.80	Thermodynamic properties of pyruvic acid and its methyl ester
Pvap	1.09	kPa	330.80	Thermodynamic properties of pyruvic acid and its methyl ester
Pvap	1.27	kPa	333.20	Thermodynamic properties of pyruvic acid and its methyl ester
Pvap	1.52	kPa	336.40	Thermodynamic properties of pyruvic acid and its methyl ester

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[83.67; 173.90]	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			1.21200e+01
Coefficient B			3.11620e-01
Coefficient C			-1.93300e-04
Coefficient D			4.34600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	83.67	J/mol×K	273.00	Calculated Property
Cp,gas	100.10	J/mol×K	353.78	Calculated Property
Cp,gas	114.60	J/mol×K	434.56	Calculated Property
Cp,gas	127.32	J/mol×K	515.33	Calculated Property
Cp,gas	138.40	J/mol×K	596.11	Calculated Property
Cp,gas	147.96	J/mol×K	676.89	Calculated Property
Cp,gas	156.16	J/mol×K	757.67	Calculated Property
Cp,gas	163.12	J/mol×K	838.44	Calculated Property
Cp,gas	168.99	J/mol×K	919.22	Calculated Property
Cp,gas	173.90	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0014189; 0.0003475]	Pa×s	[334.10; 472.07]	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			-1.13710e+01
Coefficient B			1.60805e+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.			334.10
Temperature range, max.			472.07
η	0.0014189	Pa×s	334.10	Calculated Property
η	0.0011488	Pa×s	349.43	Calculated Property
η	0.0009468	Pa×s	364.76	Calculated Property
η	0.0007925	Pa×s	380.09	Calculated Property
η	0.0006726	Pa×s	395.42	Calculated Property
η	0.0005779	Pa×s	410.75	Calculated Property
η	0.0005020	Pa×s	426.08	Calculated Property
η	0.0004403	Pa×s	441.41	Calculated Property
η	0.0003896	Pa×s	456.74	Calculated Property
η	0.0003475	Pa×s	472.07	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.71]	kPa	[331.70; 384.47]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			3.45292e+01
Coefficient B			-1.05077e+04
Coefficient C			-2.48320e+01
Temperature range, min.			331.70
Temperature range, max.			384.47
Pvap	1.33	kPa	331.70	Calculated Property
Pvap	2.53	kPa	337.56	Calculated Property
Pvap	4.70	kPa	343.43	Calculated Property
Pvap	8.53	kPa	349.29	Calculated Property
Pvap	15.16	kPa	355.15	Calculated Property
Pvap	26.40	kPa	361.02	Calculated Property
Pvap	45.12	kPa	366.88	Calculated Property
Pvap	75.71	kPa	372.74	Calculated Property
Pvap	124.90	kPa	378.61	Calculated Property
Pvap	202.71	kPa	384.47	Calculated Property
Pvap	[0.13; 100.26]	kPa	[294.60; 438.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.63021e+01
Coefficient B			-4.63999e+03
Coefficient C			-4.12270e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			294.60
Temperature range, max.			438.00
Pvap	0.13	kPa	294.60	Calculated Property
Pvap	0.40	kPa	310.53	Calculated Property
Pvap	1.04	kPa	326.47	Calculated Property
Pvap	2.45	kPa	342.40	Calculated Property
Pvap	5.31	kPa	358.33	Calculated Property
Pvap	10.70	kPa	374.27	Calculated Property
Pvap	20.21	kPa	390.20	Calculated Property
Pvap	36.11	kPa	406.13	Calculated Property
Pvap	61.47	kPa	422.07	Calculated Property
Pvap	100.26	kPa	438.00	Calculated Property

Similar Compounds

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

Mixtures

• Cyclohexanol + Propanoic acid, 2-oxo- + Water
• Propanoic acid, 2-oxo- + 1-Decanol + Water
• Benzenemethanol, «alpha»-methyl- + Propanoic acid, 2-oxo- + Water
• Propanoic acid, 2-oxo- + 1-Hexanol + Water
• Trichloromethane + Propanoic acid, 2-oxo- + Water

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Liquid liquid equilibria for the system (water + carboxylic acid + chloroform): Thermodynamic modeling
• Phase equilibria for ternary liquid systems of (water + carboxylic acid or alcohol + 1-hexanol) at T = 293.15 K: modelling considerations
• Phase equilibria of ternary systems (water + pyruvic acid + high boiling alcohol). Thermodynamic modeling and optimization of extraction
• Crystal structure and thermochemical properties of a novel coordination compound sodium pyruvate C3H3O3Na(s)
• Thermodynamic properties of pyruvic acid and its methyl ester
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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