Chemical Properties of Pyridine, 3-(1-methyl-2-pyrrolidinyl)-, 1-oxide, (S)- (CAS 2820-55-5)

InChI

InChI=1S/C10H14N2O/c1-11-6-3-5-10(11)9-4-2-7-12(13)8-9/h2,4,7-8,10H,3,5-6H2,1H3

InChI Key

YHXKVHQFWVYXIC-UHFFFAOYSA-N

Formula

C10H14N2O

SMILES

CN1CCCC1c1ccc[n+]([O-])c1

Molecular Weight¹

178.23

CAS

2820-55-5

Other Names

• Nicotine, 1-oxide
• Nicotine N-oxide
• Nicotine 1-N-oxide
• Nikotin-N-oxyd

• 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	0.4170		Relay (1.0) Calculated Property
ΔfG°	322.71	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	154.17	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	80.58	kJ/mol	Relay (1.0) Calculated Property
IE	7.85	eV	Relay (1.0) Calculated Property
log10WS	0.42		Relay (1.0) Calculated Property
logPoct/wat	1.087		Crippen Calculated Property
McVol	142.970	ml/mol	McGowan Calculated Property
Pc	3146.33	kPa	Relay (1.0-beta) Calculated Property
Inp	[1477.80; 1477.80]
Inp	1477.80		NIST
Inp	1477.80		NIST
Tboil	550.10	K	Relay (1.0) Calculated Property
Tc	786.57	K	Relay (1.0) Calculated Property
Tfus	370.00	K	Relay (1.0) Calculated Property
Vc	0.487	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Pyridine, 3-(1-methyl-2-pyrrolidinyl)-, 1-oxide, (S)-.

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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