Chemical Properties of 13-Tigloyloxy-17-oxolupanine

InChI

InChI=1S/C20H28N2O4/c1-3-12(2)20(25)26-14-7-8-21-17(10-14)13-9-15(19(21)24)16-5-4-6-18(23)22(16)11-13/h3,13-17H,4-11H2,1-2H3/b12-3+

InChI Key

HUDZBAALYALAER-KGVSQERTSA-N

Formula

C20H28N2O4

SMILES

CC=C(C)C(=O)OC1CCN2C(=O)C3CC(CN4C(=O)CCCC34)C2C1

Molecular Weight¹

360.45

• 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	0.7052		Relay (1.0) Calculated Property
ΔfG°	-99.75	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-731.07	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	122.96	kJ/mol	Relay (1.0) Calculated Property
IE	8.04	eV	Relay (1.0) Calculated Property
log10WS	-2.36		Relay (1.0) Calculated Property
logPoct/wat	1.886		Crippen Calculated Property
McVol	275.460	ml/mol	McGowan Calculated Property
Pc	901.93	kPa	Relay (1.0-beta) Calculated Property
Inp	[2905.00; 2971.00]
Inp	2971.00		NIST
Inp	2905.00		NIST
Tboil	684.31	K	Relay (1.0) Calculated Property
Tc	1014.65	K	Relay (1.0) Calculated Property
Tfus	414.54	K	Relay (1.0) Calculated Property
Vc	1.002	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 13-Tigloyloxy-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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