Chemical Properties of Benzenepropanoic acid, «alpha»-oxo- (CAS 156-06-9)

InChI

InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)

InChI Key

BTNMPGBKDVTSJY-UHFFFAOYSA-N

Formula

C9H8O3

SMILES

O=C(O)C(=O)Cc1ccccc1

Molecular Weight¹

164.16

CAS

156-06-9

Other Names

• 114-76-1 (hydrochloride)
• 2-Oxo-3-phenylpropanoic acid
• 3-Phenyl-2-oxopropanoic acid
• 3-Phenylpyruvic acid
• Phenylpyroracemic acid
• Phenylpyruvic acid
• Pyruvic acid, phenyl-
• «beta»-Phenylpyruvic acid

• 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).
• 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

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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[153.70; 364.92]	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			-2.72390e+01
Coefficient B			8.02700e-01
Coefficient C			-5.50900e-04
Coefficient D			1.40360e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	153.70	J/mol×K	273.00	Calculated Property
Cp,gas	194.00	J/mol×K	353.78	Calculated Property
Cp,gas	229.07	J/mol×K	434.56	Calculated Property
Cp,gas	259.33	J/mol×K	515.33	Calculated Property
Cp,gas	285.23	J/mol×K	596.11	Calculated Property
Cp,gas	307.22	J/mol×K	676.89	Calculated Property
Cp,gas	325.74	J/mol×K	757.67	Calculated Property
Cp,gas	341.23	J/mol×K	838.44	Calculated Property
Cp,gas	354.15	J/mol×K	919.22	Calculated Property
Cp,gas	364.92	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0012651; 0.0002822]	Pa×s	[428.14; 603.96]	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			-1.18262e+01
Coefficient B			2.20643e+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.			428.14
Temperature range, max.			603.96
η	0.0012651	Pa×s	428.14	Calculated Property
η	0.0010103	Pa×s	447.68	Calculated Property
η	0.0008221	Pa×s	467.21	Calculated Property
η	0.0006802	Pa×s	486.75	Calculated Property
η	0.0005710	Pa×s	506.28	Calculated Property
η	0.0004857	Pa×s	525.82	Calculated Property
η	0.0004179	Pa×s	545.36	Calculated Property
η	0.0003633	Pa×s	564.89	Calculated Property
η	0.0003189	Pa×s	584.43	Calculated Property
η	0.0002822	Pa×s	603.96	Calculated Property

Similar Compounds

Find more compounds similar to Benzenepropanoic acid, «alpha»-oxo-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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