Chemical Properties of 7-Nitro-3,4-benzocoumarin (CAS 6638-64-8)

InChI

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

InChI Key

KWGYGQPIDANWAX-UHFFFAOYSA-N

Formula

C13H7NO4

SMILES

O=c1oc2cc([N+](=O)[O-])ccc2c2ccccc12

Molecular Weight¹

241.20

CAS

6638-64-8

Other Names

• 3-Nitro-6H-dibenzo[b,d]pyran-6-one

• 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	0.6796		Relay (1.0) Calculated Property
ΔfG°	113.98	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-99.65	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	114.10	kJ/mol	Relay (1.0) Calculated Property
IE	9.23	eV	Relay (1.0) Calculated Property
log10WS	-4.44		Relay (1.0) Calculated Property
logPoct/wat	2.854		Crippen Calculated Property
McVol	160.510	ml/mol	McGowan Calculated Property
Pc	3192.08	kPa	Relay (1.0-beta) Calculated Property
Inp	[391.48; 394.97]
Inp	394.97		NIST
Inp	394.41		NIST
Inp	391.48		NIST
Inp	394.97		NIST
Inp	391.48		NIST
Tboil	677.93	K	Relay (1.0) Calculated Property
Tc	995.70	K	Relay (1.0) Calculated Property
Tfus	445.99	K	Relay (1.0) Calculated Property
Vc	0.593	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 7-Nitro-3,4-benzocoumarin.

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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