Chemical Properties of Methyl 1-methyl-1,2,3,6-tetrahydropyridine-3-carboxylate (CAS 86447-15-6)

InChI

InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h3-4,7H,5-6H2,1-2H3

InChI Key

LGPGDOKRMJRCLE-UHFFFAOYSA-N

Formula

C8H13NO2

SMILES

COC(=O)C1C=CCN(C)C1

Molecular Weight¹

155.19

CAS

86447-15-6

• 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	0.3569		Relay (1.0) Calculated Property
ΔfG°	-51.54	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-277.97	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	67.07	kJ/mol	Relay (1.0) Calculated Property
IE	8.71	eV	Relay (1.0) Calculated Property
log10WS	0.28		Relay (1.0) Calculated Property
logPoct/wat	0.277		Crippen Calculated Property
McVol	125.840	ml/mol	McGowan Calculated Property
Pc	3086.13	kPa	Relay (1.0-beta) Calculated Property
Inp	[1170.80; 1170.80]
Inp	1170.80		NIST
Inp	1170.80		NIST
Tboil	456.78	K	Relay (1.0) Calculated Property
Tc	654.28	K	Relay (1.0) Calculated Property
Tfus	290.68	K	Relay (1.0) Calculated Property
Vc	0.435	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Methyl 1-methyl-1,2,3,6-tetrahydropyridine-3-carboxylate.

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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