Chemical Properties of 2H-1-Benzopyran-2-one, 6-amino- (CAS 14415-44-2)

InChI

InChI=1S/C9H7NO2/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5H,10H2

InChI Key

ZOJAINJCZSVZGW-UHFFFAOYSA-N

Formula

C9H7NO2

SMILES

Nc1ccc2oc(=O)ccc2c1

Molecular Weight¹

161.16

CAS

14415-44-2

Other Names

• Coumarin, 6-amino-
• 6-Amino-1,2-benzopyrone
• 6-Aminocoumarin

• 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	0.5810		Relay (1.0) Calculated Property
ΔfG°	-32.53	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-171.17	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	95.96	kJ/mol	Relay (1.0) Calculated Property
IE	7.89	eV	Relay (1.0) Calculated Property
log10WS	-1.97		Relay (1.0) Calculated Property
logPoct/wat	1.375		Crippen Calculated Property
McVol	116.170	ml/mol	McGowan Calculated Property
Pc	4299.60	kPa	Relay (1.0-beta) Calculated Property
Inp	[1806.00; 1880.00]
Inp	1806.00		NIST
Inp	1816.00		NIST
Inp	1872.00		NIST
Inp	1880.00		NIST
Inp	1806.00		NIST
Tboil	636.95	K	Relay (1.0) Calculated Property
Tc	856.83	K	Relay (1.0) Calculated Property
Tfus	435.55	K	Relay (1.0) Calculated Property
Vc	0.429	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 2H-1-Benzopyran-2-one, 6-amino-.

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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