Chemical Properties of Benzoic acid, 2-(acetylamino)- (CAS 89-52-1)

InChI

InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)

InChI Key

QSACCXVHEVWNMX-UHFFFAOYSA-N

Formula

C9H9NO3

SMILES

CC(O)=Nc1ccccc1C(=O)O

Molecular Weight¹

179.17

CAS

89-52-1

Other Names

• 2-(Acetylamino)benzoic acid
• 2-Carboxyacetanilide
• 2-acetamidobenzoic acid
• Acetylanthranilic acid
• Anthranilic acid, N-acetyl-
• N-(Acetylamino)benzoic acid
• N-acetylanthranilic acid
• NSC 17831
• o-Acetoaminobenozic acid
• o-Acetoaminobenzoic acid
• o-Acetylaminobenzoic acid
• o-acetamidobenzoic acid

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

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-439.57	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	[29.32; 49.40]	kJ/mol
ΔfusH°	29.32	kJ/mol	Thermodynamic properties of sublimation of the ortho and meta isomers of acetoxy and acetamido benzoic acids
ΔfusH°	49.40	kJ/mol	Acetamidobenzoic acid isomers: Studying sublimation and fusion processes and their connection with crystal structures
ΔvapH°	111.46	kJ/mol	Relay (1.0) Calculated Property
IE	8.35	eV	Relay (1.0) Calculated Property
log10WS	-1.70		Relay (1.0) Calculated Property
logPoct/wat	1.993		Crippen Calculated Property
McVol	132.900	ml/mol	McGowan Calculated Property
Inp	[1707.00; 1707.00]
Inp	1707.00		NIST
Inp	1707.00		NIST
Tboil	573.49	K	Relay (1.0) Calculated Property
Tc	853.74	K	Relay (1.0) Calculated Property
Tfus	458.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Pressure, 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.

Similar Compounds

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

Mixtures

• 1-Octanol + Benzoic acid, 2-(acetylamino)-

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Partial molar volumes of some drug and pro-drug substances in 1-octanol at T = 298.15 K
• Thermodynamic properties of sublimation of the ortho and meta isomers of acetoxy and acetamido benzoic acids
• Acetamidobenzoic acid isomers: Studying sublimation and fusion processes and their connection with crystal structures
• Joback Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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