Chemical Properties of 3-(2-Methylbutyryloxy)-tropane

InChI

InChI=1S/C13H23NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h9-12H,4-8H2,1-3H3/t9?,10-,11+,12?

InChI Key

OGQXAZJUVVPCRL-WSVSKBAQSA-N

Formula

C13H23NO2

SMILES

CCC(C)C(=O)OC1CC2CCC(C1)N2C

Molecular Weight¹

225.33

• 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	0.5345		Relay (1.0) Calculated Property
ΔfG°	-114.42	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-498.96	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	71.45	kJ/mol	Relay (1.0) Calculated Property
IE	7.98	eV	Relay (1.0) Calculated Property
log10WS	-1.61		Relay (1.0) Calculated Property
logPoct/wat	2.201		Crippen Calculated Property
McVol	189.730	ml/mol	McGowan Calculated Property
Pc	2039.22	kPa	Relay (1.0-beta) Calculated Property
Inp	[1493.00; 1493.00]
Inp	1493.00		NIST
Inp	1493.00		NIST
Tboil	530.83	K	Relay (1.0) Calculated Property
Tc	780.27	K	Relay (1.0) Calculated Property
Tfus	347.90	K	Relay (1.0) Calculated Property
Vc	0.697	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 3-(2-Methylbutyryloxy)-tropane.

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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