Chemical Properties of 13-Benzoyloxy-17-oxolupanine

InChI

InChI=1S/C22H26N2O4/c25-20-8-4-7-19-16-12-23-11-15(28-22(27)14-5-2-1-3-6-14)9-10-18(23)17(21(16)26)13-24(19)20/h1-3,5-6,15-19H,4,7-13H2

InChI Key

AWQNHENUIAQUCO-UHFFFAOYSA-N

Formula

C22H26N2O4

SMILES

O=C(OC1CCC2C3CN4C(=O)CCCC4C(CN2C1)C3=O)c1ccccc1

Molecular Weight¹

382.45

• 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	0.7527		Relay (... Calculated Property
ΔfG°	-39.00	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-554.08	kJ/mol	Relay (... Calculated Property
ΔvapH°	140.55	kJ/mol	Relay (... Calculated Property
IE	8.29	eV	Relay (... Calculated Property
log10WS	-2.17		Relay (... Calculated Property
logPoct/wat	1.886		Crippen Calculated Property
McVol	284.180	ml/mol	McGowan Calculated Property
Pc	919.43	kPa	Relay (... Calculated Property ⚠️
Inp	[3255.00; 3255.00]
Inp	3255.00		NIST
Inp	3255.00		NIST
Tboil	724.25	K	Relay (... Calculated Property
Tc	1062.75	K	Relay (... Calculated Property
Tfus	481.49	K	Relay (... Calculated Property
Vc	1.037	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 13-Benzoyloxy-17-oxolupanine.

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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