Chemical Properties of 2-Pyrrolidinone, 3-hydroxy-1-methyl-5-(3-pyridinyl)-, (3R-trans)- (CAS 34834-67-8)

InChI

InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9+/m0/s1

InChI Key

XOKCJXZZNAUIQN-DTWKUNHWSA-N

Formula

C10H12N2O2

SMILES

CN1C(=O)C(O)CC1c1cccnc1

Molecular Weight¹

192.21

CAS

34834-67-8

Other Names

• trans-3-Hydroxycotinine
• Hydroxycotinine
• 3-Hydroxycotinine
• trans-3'-Hydroxycotinine

• 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	0.5874		Relay (... Calculated Property
ΔfG°	32.28	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-182.88	kJ/mol	Relay (... Calculated Property
ΔvapH°	99.99	kJ/mol	Relay (... Calculated Property
IE	9.09	eV	Relay (... Calculated Property
log10WS	0.71		Relay (... Calculated Property
logPoct/wat	0.346		Crippen Calculated Property
McVol	144.540	ml/mol	McGowan Calculated Property
Pc	3306.13	kPa	Relay (... Calculated Property ⚠️
Inp	[1812.60; 1812.60]
Inp	1812.60		NIST
Inp	1812.60		NIST
Tboil	588.22	K	Relay (... Calculated Property
Tc	887.60	K	Relay (... Calculated Property
Tfus	345.98	K	Relay (... Calculated Property
Vc	0.524	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 2-Pyrrolidinone, 3-hydroxy-1-methyl-5-(3-pyridinyl)-, (3R-trans)-.

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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