Chemical Properties of 2',3-N-Methylpyrrolidinylhygrine

InChI

InChI=1S/C13H24N2O/c1-10(16)9-13-11(6-8-15(13)3)12-5-4-7-14(12)2/h11-13H,4-9H2,1-3H3/t11?,12?,13-/m0/s1

InChI Key

SZBJLDZJDLLKKT-BPCQOVAHSA-N

Formula

C13H24N2O

SMILES

CC(=O)CC1C(C2CCCN2C)CCN1C

Molecular Weight¹

224.34

Other Names

• 2',3-N-Methylpyrrolidinyhygrine

• 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	0.4983		Relay (1.0) Calculated Property
ΔfG°	114.39	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-238.45	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	81.19	kJ/mol	Relay (1.0) Calculated Property
IE	7.62	eV	Relay (1.0) Calculated Property
log10WS	-0.23		Relay (1.0) Calculated Property
logPoct/wat	1.380		Crippen Calculated Property
McVol	193.840	ml/mol	McGowan Calculated Property
Pc	2114.50	kPa	Relay (1.0-beta) Calculated Property
Inp	[1577.00; 1580.00]
Inp	1577.00		NIST
Inp	1580.00		NIST
Inp	1580.00		NIST
Tboil	562.13	K	Relay (1.0) Calculated Property
Tc	790.68	K	Relay (1.0) Calculated Property
Tfus	323.79	K	Relay (1.0) Calculated Property
Vc	0.687	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 2',3-N-Methylpyrrolidinylhygrine.

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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