Chemical Properties of Benzoic acid, 3-(acetylamino)- (CAS 587-48-4)

InChI

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

InChI Key

RGDPZMQZWZMONQ-UHFFFAOYSA-N

Formula

C9H9NO3

SMILES

CC(O)=Nc1cccc(C(=O)O)c1

Molecular Weight¹

179.17

CAS

587-48-4

Other Names

• 3-(acetylamino)benzoic acid
• 3-acetamidobenzoic acid
• Acetyl-m-aminobenzoic acid
• Benzoic acid, m-acetamido-
• N-Acetyl-m-aminobenzoic acid
• NSC 4001
• m-Acetamidobenzoic acid
• m-Acetamino benzoic acid
• m-Acetylaminobenzoic acid

• ω : Acentric Factor.
• 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).
• 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).
• 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	0.8461		Relay (1.0) Calculated Property
ΔfG°	-208.44	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-439.14	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	[39.40; 42.28]	kJ/mol
ΔfusH°	42.28	kJ/mol	Thermodynamic properties of sublimation of the ortho and meta isomers of acetoxy and acetamido benzoic acids
ΔfusH°	39.40	kJ/mol	Acetamidobenzoic acid isomers: Studying sublimation and fusion processes and their connection with crystal structures
ΔvapH°	118.69	kJ/mol	Relay (1.0) Calculated Property
IE	8.63	eV	Relay (1.0) Calculated Property
log10WS	-1.75		Relay (1.0) Calculated Property
logPoct/wat	1.993		Crippen Calculated Property
McVol	132.900	ml/mol	McGowan Calculated Property
Pc	3815.10	kPa	Joback Calculated Property
Inp	[1977.00; 1977.00]
Inp	1977.00		NIST
Inp	1977.00		NIST
Tboil	583.81	K	Relay (1.0) Calculated Property
Tc	859.26	K	Relay (1.0) Calculated Property
Tfus	492.00	K	Relay (1.0) Calculated Property
Vc	0.484	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 3-(acetylamino)-.

Mixtures

• 1-Octanol + Benzoic acid, 3-(acetylamino)-

Sources

• 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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