Chemical Properties of Aposcopolamine

InChI

InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12?,13-,14+,15-,16+

InChI Key

STECJAGHUSJQJN-QBMZJCKTSA-N

Formula

C17H21NO4

SMILES

CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12

Molecular Weight¹

303.35

• 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	0.7779		Relay (... Calculated Property
ΔfG°	-164.64	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-539.32	kJ/mol	Relay (... Calculated Property
ΔvapH°	108.00	kJ/mol	Relay (... Calculated Property
IE	8.46	eV	Relay (... Calculated Property
log10WS	-1.90		Relay (... Calculated Property
logPoct/wat	0.918		Crippen Calculated Property
McVol	223.210	ml/mol	McGowan Calculated Property
Pc	1740.71	kPa	Relay (... Calculated Property ⚠️
Inp	[2130.00; 2130.00]
Inp	2130.00		NIST
Inp	2130.00		NIST
Inp	2130.00		NIST
Tboil	649.05	K	Relay (... Calculated Property
Tc	961.52	K	Relay (... Calculated Property
Tfus	455.74	K	Relay (... Calculated Property
Vc	0.851	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Aposcopolamine.

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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