Chemical Properties of (S)-Laudanine (CAS 3122-95-0)

InChI

InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3/t16-/m1/s1

InChI Key

MPYHGNAJOKCMAQ-MRXNPFEDSA-N

Formula

C20H25NO4

SMILES

COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1O

Molecular Weight¹

343.42

CAS

3122-95-0

• 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	0.9140		Relay (1.0) Calculated Property
ΔfG°	-36.51	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-395.29	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	132.45	kJ/mol	Relay (1.0) Calculated Property
IE	7.67	eV	Relay (1.0) Calculated Property
log10WS	-2.31		Relay (1.0) Calculated Property
logPoct/wat	3.190		Crippen Calculated Property
McVol	267.740	ml/mol	McGowan Calculated Property
Pc	1898.86	kPa	Relay (1.0-beta) Calculated Property
Inp	[2784.80; 2784.80]
Inp	2784.80		NIST
Inp	2784.80		NIST
Tboil	683.33	K	Relay (1.0) Calculated Property
Tc	972.19	K	Relay (1.0) Calculated Property
Tfus	425.31	K	Relay (1.0) Calculated Property
Vc	0.963	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to (S)-Laudanine.

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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