Chemical Properties of Methyl ecgonine (CAS 7143-09-1)

InChI

InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3

InChI Key

QIQNNBXHAYSQRY-UHFFFAOYSA-N

Formula

C10H17NO3

SMILES

COC(=O)C1C(O)CC2CCC1N2C

Molecular Weight¹

199.25

CAS

7143-09-1

Other Names

• Ecgonine methyl ester

• 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	0.5541		Relay (1.0) Calculated Property
ΔfG°	-220.17	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-552.84	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	94.22	kJ/mol	Relay (1.0) Calculated Property
IE	8.43	eV	Relay (1.0) Calculated Property
log10WS	-0.22		Relay (1.0) Calculated Property
logPoct/wat	0.003		Crippen Calculated Property
McVol	153.330	ml/mol	McGowan Calculated Property
Pc	2648.25	kPa	Relay (1.0-beta) Calculated Property
Inp	[1439.00; 1516.00]
Inp	1504.00		NIST
Inp	1504.00		NIST
Inp	1516.00		NIST
Inp	1439.00		NIST
Tboil	540.48	K	Relay (1.0) Calculated Property
Tc	790.84	K	Relay (1.0) Calculated Property
Tfus	449.43	K	Relay (1.0) Calculated Property
Vc	0.549	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Methyl ecgonine.

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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