Chemical Properties of Phenadoxone (CAS 467-84-5)

InChI

InChI=1S/C23H29NO2/c1-3-22(25)23(20-10-6-4-7-11-20,21-12-8-5-9-13-21)18-19(2)24-14-16-26-17-15-24/h4-13,19H,3,14-18H2,1-2H3

InChI Key

LOXCOAXRHYDLOW-UHFFFAOYSA-N

Formula

C23H29NO2

SMILES

CCC(=O)C(CC(C)N1CCOCC1)(c1ccccc1)c1ccccc1

Molecular Weight¹

351.48

CAS

467-84-5

Other Names

• 3-Heptanone, 6-(4-morpholinyl)-4,4-diphenyl-
• 3-Heptanone, 6-morpholino-4,4-diphenyl-
• Phenodoxone
• 3-Heptanone, 4,4-diphenyl-6-morpholino-
• 4,4-Diphenyl-6-morpholino-3-heptanone
• 6-Morpholino-4,4-diphenyl-3-heptanone
• Heptazone
• Morphodone

• 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	0.6427		Relay (... Calculated Property
ΔfG°	226.37	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-166.01	kJ/mol	Relay (... Calculated Property
ΔvapH°	95.80	kJ/mol	Relay (... Calculated Property
IE	7.72	eV	Relay (... Calculated Property
log10WS	-3.03		Relay (... Calculated Property
logPoct/wat	4.063		Crippen Calculated Property
McVol	293.970	ml/mol	McGowan Calculated Property
Pc	1211.37	kPa	Relay (... Calculated Property ⚠️
Inp	[2510.00; 2522.00]
Inp	2510.00		NIST
Inp	2522.00		NIST
Tboil	681.31	K	Relay (... Calculated Property
Tc	948.27	K	Relay (... Calculated Property
Tfus	383.12	K	Relay (... Calculated Property
Vc	1.014	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Phenadoxone.

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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