Chemical Properties of Cotinine (CAS 486-56-6)

InChI

InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3

InChI Key

UIKROCXWUNQSPJ-UHFFFAOYSA-N

Formula

C10H12N2O

SMILES

CN1C(=O)CCC1c1cccnc1

Molecular Weight¹

176.22

CAS

486-56-6

Other Names

• (-)-cotinine
• (S)-cotinine
• 1-Methyl-5-(3-pyridinyl)-2-pyrrolidinone
• 1-methyl-5-(3-pyridinyl)-(S)-2-pyrrolidinone
• 2-Pyrrolidinone, 1-methyl-5-(3-pyridinyl)-, (S)-
• S-(-)-Cotinine

• 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.4553		Relay (1.0) Calculated Property
ΔfG°	168.25	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-16.21	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	81.71	kJ/mol	Relay (1.0) Calculated Property
IE	9.09	eV	Relay (1.0) Calculated Property
log10WS	0.39		Relay (1.0) Calculated Property
logPoct/wat	1.375		Crippen Calculated Property
McVol	138.670	ml/mol	McGowan Calculated Property
Pc	3436.96	kPa	Relay (1.0-beta) Calculated Property
Inp	[1678.00; 1740.00]
Inp	1716.00		NIST
Inp	1730.00		NIST
Inp	1740.00		NIST
Inp	1678.00		NIST
Tboil	619.20	K	Vapor pressure data of nicotine, anabasine and cotinine using differential scanning calorimetry
Tc	848.88	K	Relay (1.0) Calculated Property
Tfus	303.86	K	Relay (1.0) Calculated Property
Vc	0.497	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Pvap	[14.95; 247.52]	kPa	[537.70; 669.70]
Pvap	14.95	kPa	537.70	Vapor pressure data of nicotine, anabasine and cotinine using differential scanning calorimetry
Pvap	19.90	kPa	548.40	Vapor pressure data of nicotine, anabasine and cotinine using differential scanning calorimetry
Pvap	29.82	kPa	564.20	Vapor pressure data of nicotine, anabasine and cotinine using differential scanning calorimetry
Pvap	49.74	kPa	585.60	Vapor pressure data of nicotine, anabasine and cotinine using differential scanning calorimetry
Pvap	69.56	kPa	601.30	Vapor pressure data of nicotine, anabasine and cotinine using differential scanning calorimetry
Pvap	79.50	kPa	607.40	Vapor pressure data of nicotine, anabasine and cotinine using differential scanning calorimetry
Pvap	101.32	kPa	619.20	Vapor pressure data of nicotine, anabasine and cotinine using differential scanning calorimetry
Pvap	197.04	kPa	655.40	Vapor pressure data of nicotine, anabasine and cotinine using differential scanning calorimetry
Pvap	247.52	kPa	669.70	Vapor pressure data of nicotine, anabasine and cotinine using differential scanning calorimetry

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to Cotinine.

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
• Vapor pressure data of nicotine, anabasine and cotinine using differential scanning calorimetry
• 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.