Chemical Properties of Benzoic acid, 2-(1-oxopropyl)-

InChI

InChI=1S/C10H10O3/c1-2-9(11)7-5-3-4-6-8(7)10(12)13/h3-6H,2H2,1H3,(H,12,13)

InChI Key

JYBOOAWVGOYQFU-UHFFFAOYSA-N

Formula

C10H10O3

SMILES

CCC(=O)c1ccccc1C(=O)O

Molecular Weight¹

178.19

Other Names

• 2-(1-oxopropyl)benzoic acid

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[177.46; 413.47]	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			-1.38490e+01
Coefficient B			8.38220e-01
Coefficient C			-5.38260e-04
Coefficient D			1.27360e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	177.46	J/mol×K	273.00	Calculated Property
Cp,gas	220.97	J/mol×K	353.78	Calculated Property
Cp,gas	259.21	J/mol×K	434.56	Calculated Property
Cp,gas	292.60	J/mol×K	515.33	Calculated Property
Cp,gas	321.53	J/mol×K	596.11	Calculated Property
Cp,gas	346.41	J/mol×K	676.89	Calculated Property
Cp,gas	367.64	J/mol×K	757.67	Calculated Property
Cp,gas	385.63	J/mol×K	838.44	Calculated Property
Cp,gas	400.77	J/mol×K	919.22	Calculated Property
Cp,gas	413.47	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0010364; 0.0002674]	Pa×s	[451.93; 620.97]	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			-1.18492e+01
Coefficient B			2.24933e+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.			451.93
Temperature range, max.			620.97
η	0.0010364	Pa×s	451.93	Calculated Property
η	0.0008497	Pa×s	470.71	Calculated Property
η	0.0007074	Pa×s	489.49	Calculated Property
η	0.0005969	Pa×s	508.28	Calculated Property
η	0.0005098	Pa×s	527.06	Calculated Property
η	0.0004402	Pa×s	545.84	Calculated Property
η	0.0003838	Pa×s	564.62	Calculated Property
η	0.0003376	Pa×s	583.41	Calculated Property
η	0.0002993	Pa×s	602.19	Calculated Property
η	0.0002674	Pa×s	620.97	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 2-(1-oxopropyl)-.

Sources

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

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