Chemical Properties of 13«beta»-Acetoxyanagyrine

InChI

InChI=1S/C17H22N2O3/c1-11(20)22-14-5-6-18-9-12-7-13(16(18)8-14)10-19-15(12)3-2-4-17(19)21/h2-4,12-14,16H,5-10H2,1H3/t12?,13?,14-,16?/m0/s1

InChI Key

WOXXKFZZPFAEHI-JNJRBNHSSA-N

Formula

C17H22N2O3

SMILES

CC(=O)OC1CCN2CC3CC(Cn4c3cccc4=O)C2C1

Molecular Weight¹

302.37

• 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	0.6476		Relay (1.0) Calculated Property
ΔfG°	-2.40	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-455.59	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	121.96	kJ/mol	Relay (1.0) Calculated Property
IE	7.52	eV	Relay (1.0) Calculated Property
log10WS	-1.49		Relay (1.0) Calculated Property
logPoct/wat	1.361		Crippen Calculated Property
McVol	227.320	ml/mol	McGowan Calculated Property
Pc	1646.12	kPa	Relay (1.0-beta) Calculated Property
Inp	[2749.00; 2749.00]
Inp	2749.00		NIST
Inp	2749.00		NIST
Tboil	673.11	K	Relay (1.0) Calculated Property
Tc	945.36	K	Relay (1.0) Calculated Property
Tfus	413.77	K	Relay (1.0) Calculated Property
Vc	0.842	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 13«beta»-Acetoxyanagyrine.

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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