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

• 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_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	0.6792		Relay (... Calculated Property
ΔfG°	112.96	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-96.72	kJ/mol	Relay (... Calculated Property
ΔvapH°	112.19	kJ/mol	Relay (... Calculated Property
IE	9.27	eV	Relay (... Calculated Property
log10WS	-4.37		Relay (... Calculated Property
logPoct/wat	2.854		Crippen Calculated Property
McVol	160.510	ml/mol	McGowan Calculated Property
Pc	3219.47	kPa	Relay (... Calculated Property ⚠️
Inp	[385.15; 385.15]
Inp	385.15		NIST
Inp	385.15		NIST
Tboil	678.59	K	Relay (... Calculated Property
Tc	994.75	K	Relay (... Calculated Property
Tfus	450.25	K	Relay (... Calculated Property
Vc	0.592	m3/kmol	Relay (... Calculated Property

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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