Chemical Properties of Aposcopolamine (CAS 535-26-2)

InChI

InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3

InChI Key

JJNVDCBKBUSUII-UHFFFAOYSA-N

Formula

C17H19NO3

SMILES

C=C(C(=O)OC1CC2C3OC3C(C1)N2C)c1ccccc1

Molecular Weight¹

285.34

CAS

535-26-2

• 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	0.6311		Relay (1.0) Calculated Property
ΔfG°	15.30	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-252.04	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	97.20	kJ/mol	Relay (1.0) Calculated Property
IE	8.43	eV	Relay (1.0) Calculated Property
log10WS	-2.32		Relay (1.0) Calculated Property
logPoct/wat	1.855		Crippen Calculated Property
McVol	213.040	ml/mol	McGowan Calculated Property
Pc	1738.54	kPa	Relay (1.0-beta) Calculated Property
Inp	[2223.50; 2223.50]
Inp	2223.50		NIST
Inp	2223.50		NIST
Tboil	633.42	K	Relay (1.0) Calculated Property
Tc	918.40	K	Relay (1.0) Calculated Property
Tfus	437.34	K	Relay (1.0) Calculated Property
Vc	0.819	m3/kmol	Relay (1.0) 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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