Chemical Properties of Benzoyltropeine

InChI

InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14+

InChI Key

XQJMXPAEFMWDOZ-WDNDVIMCSA-N

Formula

C15H19NO2

SMILES

CN1C2CCC1CC(OC(=O)c1ccccc1)C2

Molecular Weight¹

245.32

Other Names

• 3«alpha»-Benzoyloxytropane

• 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	0.5656		Relay (1.0) Calculated Property
ΔfG°	19.45	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-274.38	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	89.02	kJ/mol	Relay (1.0) Calculated Property
IE	8.16	eV	Relay (1.0) Calculated Property
log10WS	-2.04		Relay (1.0) Calculated Property
logPoct/wat	2.469		Crippen Calculated Property
McVol	194.150	ml/mol	McGowan Calculated Property
Pc	2101.36	kPa	Relay (1.0-beta) Calculated Property
Inp	[1907.00; 1968.00]
Inp	1968.00		NIST
Inp	1930.00		NIST
Inp	1907.00		NIST
Inp	1907.00		NIST
Tboil	603.06	K	Relay (1.0) Calculated Property
Tc	867.56	K	Relay (1.0) Calculated Property
Tfus	403.27	K	Relay (1.0) Calculated Property
Vc	0.711	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Benzoyltropeine.

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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