Chemical Properties of Mepixanthone (CAS 17854-59-0)

InChI

InChI=1S/C20H21NO3/c1-23-17-10-9-15-19(22)14-7-3-4-8-18(14)24-20(15)16(17)13-21-11-5-2-6-12-21/h3-4,7-10H,2,5-6,11-13H2,1H3

InChI Key

PYSOHOOUXFWCFF-UHFFFAOYSA-N

Formula

C20H21NO3

SMILES

COc1ccc2c(=O)c3ccccc3oc2c1CN1CCCCC1

Molecular Weight¹

323.39

CAS

17854-59-0

Other Names

• mepixanox

• 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	0.7662		Relay (1.0) Calculated Property
ΔfG°	86.29	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-219.77	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	122.37	kJ/mol	Relay (1.0) Calculated Property
IE	7.83	eV	Relay (1.0) Calculated Property
log10WS	-3.94		Relay (1.0) Calculated Property
logPoct/wat	3.941		Crippen Calculated Property
McVol	246.710	ml/mol	McGowan Calculated Property
Pc	1475.00	kPa	Relay (1.0-beta) Calculated Property
Inp	[2799.00; 2799.00]
Inp	2799.00		NIST
Inp	2799.00		NIST
Tboil	733.30	K	Relay (1.0) Calculated Property
Tc	1011.52	K	Relay (1.0) Calculated Property
Tfus	433.11	K	Relay (1.0) Calculated Property
Vc	0.912	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Mepixanthone.

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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