Chemical Properties of 6-Iodocoumarin

InChI

InChI=1S/C9H5IO2/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5H

InChI Key

JMTPGBQVDFBWFT-UHFFFAOYSA-N

Formula

C9H5IO2

SMILES

O=c1ccc2cc(I)ccc2o1

Molecular Weight¹

272.04

• 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	0.4639		Relay (... Calculated Property
ΔfG°	-59.91	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-90.42	kJ/mol	Relay (... Calculated Property
ΔvapH°	91.57	kJ/mol	Relay (... Calculated Property
IE	8.60	eV	Relay (... Calculated Property
log10WS	-3.89		Relay (... Calculated Property
logPoct/wat	2.398		Crippen Calculated Property
McVol	132.010	ml/mol	McGowan Calculated Property
Pc	4101.47	kPa	Relay (... Calculated Property ⚠️
Inp	[1805.00; 1859.00]
Inp	1805.00		NIST
Inp	1818.00		NIST
Inp	1859.00		NIST
Tboil	622.88	K	Relay (... Calculated Property
Tc	861.50	K	Relay (... Calculated Property
Tfus	401.96	K	Relay (... Calculated Property
Vc	0.462	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 6-Iodocoumarin.

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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