Chemical Properties of 6-Chlorocoumarin (CAS 2051-59-4)

InChI

InChI=1S/C9H5ClO2/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5H

InChI Key

AMQSYJCKXPUEDR-UHFFFAOYSA-N

Formula

C9H5ClO2

SMILES

O=c1ccc2cc(Cl)ccc2o1

Molecular Weight¹

180.59

CAS

2051-59-4

• 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	0.4752		Relay (... Calculated Property
ΔfG°	-114.85	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-203.93	kJ/mol	Relay (... Calculated Property
ΔvapH°	87.17	kJ/mol	Relay (... Calculated Property
IE	8.81	eV	Relay (... Calculated Property
log10WS	-3.18		Relay (... Calculated Property
logPoct/wat	2.446		Crippen Calculated Property
McVol	118.430	ml/mol	McGowan Calculated Property
Pc	4210.52	kPa	Relay (... Calculated Property ⚠️
Inp	[1578.00; 1652.00]
Inp	1578.00		NIST
Inp	1599.00		NIST
Inp	1607.00		NIST
Inp	1639.00		NIST
Inp	1652.00		NIST
Tboil	585.34	K	Relay (... Calculated Property
Tc	812.84	K	Relay (... Calculated Property
Tfus	354.81	K	Relay (... Calculated Property
Vc	0.440	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 6-Chlorocoumarin.

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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