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_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
ΔfH°gas	-274.38	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	89.99	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	2095.03	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	869.98	K	Relay (1.0) Calculated Property
Tfus	392.22	K	Relay (1.0) Calculated Property
Vc	0.712	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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