Chemical Properties of Isatoic anhydride (CAS 118-48-9)

InChI

InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)9-8(11)12-7/h1-4H,(H,9,11)

InChI Key

TXJUTRJFNRYTHH-UHFFFAOYSA-N

Formula

C8H5NO3

SMILES

O=c1[nH]c2ccccc2c(=O)o1

Molecular Weight¹

163.13

CAS

118-48-9

Other Names

• Isato acid anhydride
• 2H-3,1-Benzoxazine-2,4(1H)-dione
• Anthranilic acid, N-carboxy-, cyclic anhydride
• Benzoic acid, 2-(carboxyamino)-, cyclic anhydride
• Isatoic acid anhydride
• IA
• 4H-3,1-benzoxazine-2,4(1H)-dione

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_subH° : Enthalpy of sublimation 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

Property	Value	Unit	Source
ΔfH°gas	-355.50	kJ/mol	Relay (1.0) Calculated Property
ΔsubH°	[82.70; 115.60]	kJ/mol
ΔsubH°	115.60 ± 2.80	kJ/mol	NIST
ΔsubH°	82.70 ± 2.80	kJ/mol	NIST
ΔsubH°	82.70 ± 2.80	kJ/mol	NIST
IE	9.22	eV	Relay (1.0) Calculated Property
log10WS	-2.27		Relay (1.0) Calculated Property
logPoct/wat	-6.000e-04		Crippen Calculated Property
McVol	107.950	ml/mol	McGowan Calculated Property
Pc	4964.57	kPa	Relay (1.0-beta) Calculated Property
Tboil	623.76	K	Relay (1.0) Calculated Property
Tc	864.88	K	Relay (1.0) Calculated Property
Tfus	448.57	K	Relay (1.0) Calculated Property
Vc	0.404	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of vaporization at standard conditions, 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 Isatoic anhydride.

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
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.