Chemical Properties of 6-Nitrocoumarin (CAS 2725-81-7)

InChI

InChI=1S/C9H5NO4/c11-9-4-1-6-5-7(10(12)13)2-3-8(6)14-9/h1-5H

InChI Key

RMERXEXZXIVNBF-UHFFFAOYSA-N

Formula

C9H5NO4

SMILES

O=c1ccc2cc([N+](=O)[O-])ccc2o1

Molecular Weight¹

191.14

CAS

2725-81-7

Other Names

• 2H-1-Benzopyran-2-one, 6-nitro-
• 6-nitro-2-benzopyrone

• 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	0.6129		Relay (1.0) Calculated Property
ΔfG°	18.94	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-159.52	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	100.44	kJ/mol	Relay (1.0) Calculated Property
IE	9.44	eV	Relay (1.0) Calculated Property
log10WS	-3.04		Relay (1.0) Calculated Property
logPoct/wat	1.701		Crippen Calculated Property
McVol	123.610	ml/mol	McGowan Calculated Property
Pc	4156.09	kPa	Relay (1.0-beta) Calculated Property
Inp	[313.44; 1889.00]
Inp	1795.00		NIST
Inp	1805.00		NIST
Inp	1875.00		NIST
Inp	1889.00		NIST
Inp	313.44		NIST
Inp	313.75		NIST
Inp	1795.00		NIST
Tboil	618.44	K	Relay (1.0) Calculated Property
Tc	867.87	K	Relay (1.0) Calculated Property
Tfus	416.37	K	Relay (1.0) Calculated Property
Vc	0.454	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 6-Nitrocoumarin.

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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