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

• 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).
• 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
ΔfH°gas	-159.52	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	100.22	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
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
Tfus	417.52	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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