Chemical Properties of (E)-N-Acetylanhydronornarceine

InChI

InChI=1S/C23H23NO8/c1-12(25)24-8-7-14-10-17-21(32-11-31-17)22(30-4)18(14)15(24)9-13-5-6-16(28-2)20(29-3)19(13)23(26)27/h5-6,9-10H,7-8,11H2,1-4H3,(H,26,27)/b15-9+

InChI Key

ZBARHYHPRYXSAN-OQLLNIDSSA-N

Formula

C23H23NO8

SMILES

COc1ccc(C=C2c3c(cc4c(c3OC)OCO4)CCN2C(C)=O)c(C(=O)O)c1OC

Molecular Weight¹

441.43

• 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	1.2419		Relay (1.0) Calculated Property
ΔfG°	-499.31	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-954.00	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	141.08	kJ/mol	Relay (1.0) Calculated Property
IE	6.90	eV	Relay (1.0) Calculated Property
log10WS	-3.81		Relay (1.0) Calculated Property
logPoct/wat	3.042		Crippen Calculated Property
McVol	309.730	ml/mol	McGowan Calculated Property
Pc	951.12	kPa	Relay (1.0-beta) Calculated Property
Inp	[3757.00; 3757.00]
Inp	3757.00		NIST
Inp	3757.00		NIST
Tboil	757.31	K	Relay (1.0) Calculated Property
Tc	1136.74	K	Relay (1.0) Calculated Property
Tfus	478.56	K	Relay (1.0) Calculated Property
Vc	1.148	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to (E)-N-Acetylanhydronornarceine.

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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