Chemical Properties of 4H-3,1-Benzoxazin-4-one, 2-methyl- (CAS 54789-69-4)

InChI

InChI=1S/C9H7NO2/c1-6-10-8-5-3-2-4-7(8)9(11)12-6/h2-5H,1H3

InChI Key

WMQSKECCMQRJRX-UHFFFAOYSA-N

Formula

C9H7NO2

SMILES

Cc1nc2ccccc2c(=O)o1

Molecular Weight¹

161.16

CAS

54789-69-4

Other Names

• 4H-3,1-Benzoxazine-4-one, 2-methyl-
• 2-Methyl-4H-3,1-benzoxazin-4-one

• ω : Acentric Factor.
• Δ_fH°_gas : Enthalpy of formation 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4732		Relay (1.0) Calculated Property
ΔfH°gas	-191.64	kJ/mol	Relay (1.0) Calculated Property
IE	9.19	eV	Relay (1.0) Calculated Property
log10WS	-1.98		Relay (1.0) Calculated Property
logPoct/wat	1.496		Crippen Calculated Property
McVol	116.170	ml/mol	McGowan Calculated Property
Pc	4237.92	kPa	Relay (1.0-beta) Calculated Property
Inp	[1438.00; 1438.00]
Inp	1438.00		NIST
Inp	1438.00		NIST
Tboil	567.41	K	Relay (1.0) Calculated Property
Tc	807.20	K	Relay (1.0) Calculated Property
Tfus	352.41	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation 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 4H-3,1-Benzoxazin-4-one, 2-methyl-.

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

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