Chemical Properties of 2-Nitro-6H-dibenzo[b,d]pyran-6-one

InChI

InChI=1S/C13H7NO4/c15-13-10-4-2-1-3-9(10)11-7-8(14(16)17)5-6-12(11)18-13/h1-7H

InChI Key

NSXRBWUONVTXSK-UHFFFAOYSA-N

Formula

C13H7NO4

SMILES

O=c1oc2ccc([N+](=O)[O-])cc2c2ccccc12

Molecular Weight¹

241.20

• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
IE	9.27	eV	Relay (1.0) Calculated Property
log10WS	-4.37		Relay (1.0) Calculated Property
logPoct/wat	2.854		Crippen Calculated Property
McVol	160.510	ml/mol	McGowan Calculated Property
Inp	[385.15; 385.15]
Inp	385.15		NIST
Inp	385.15		NIST
Tboil	678.59	K	Relay (1.0) Calculated Property
Tfus	451.50	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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 2-Nitro-6H-dibenzo[b,d]pyran-6-one.

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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