Chemical Properties of (.+/-.)-Isoboldine (CAS 5164-93-2)

InChI

InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3

InChI Key

LINHZVMHXABQLB-UHFFFAOYSA-N

Formula

C19H21NO4

SMILES

COc1cc2c(cc1O)CC1c3c(cc(OC)c(O)c3-2)CCN1C

Molecular Weight¹

327.37

CAS

5164-93-2

• 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	0.9522		Relay (1.0) Calculated Property
ΔfG°	-79.44	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-384.56	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	147.40	kJ/mol	Relay (1.0) Calculated Property
IE	7.36	eV	Relay (1.0) Calculated Property
log10WS	-2.48		Relay (1.0) Calculated Property
logPoct/wat	2.867		Crippen Calculated Property
McVol	242.790	ml/mol	McGowan Calculated Property
Pc	2192.35	kPa	Relay (1.0-beta) Calculated Property
Inp	[3135.30; 3135.30]
Inp	3135.30		NIST
Inp	3135.30		NIST
Tboil	686.86	K	Relay (1.0) Calculated Property
Tc	1044.52	K	Relay (1.0) Calculated Property
Tfus	471.21	K	Relay (1.0) Calculated Property
Vc	0.896	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to (.+/-.)-Isoboldine.

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

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.