Chemical Properties of Khellin

InChI

InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3

InChI Key

HSMPDPBYAYSOBC-UHFFFAOYSA-N

Formula

C14H12O5

SMILES

COc1c2occc2c(OC)c2c(=O)cc(C)oc12

Molecular Weight¹

260.24

• 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).
• 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	0.7406		Relay (... Calculated Property
ΔfG°	-299.03	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-464.27	kJ/mol	Relay (... Calculated Property
ΔvapH°	106.35	kJ/mol	Relay (... Calculated Property
IE	7.93	eV	Relay (... Calculated Property
log10WS	[-3.02; -2.63]
log10WS	-2.63		Aq. Sol...
log10WS	-3.02		Estimat...
logPoct/wat	2.865		Crippen Calculated Property
McVol	179.090	ml/mol	McGowan Calculated Property
Pc	2115.36	kPa	Relay (... Calculated Property ⚠️
Tboil	663.29	K	Relay (... Calculated Property
Tc	932.07	K	Relay (... Calculated Property
Tfus	436.81	K	Relay (... Calculated Property
Vc	0.712	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Khellin.

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
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method

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