Chemical Properties of «gamma»-Fagarine (CAS 524-15-2)

InChI

InChI=1S/C13H11NO3/c1-15-10-5-3-4-8-11(10)14-13-9(6-7-17-13)12(8)16-2/h3-7H,1-2H3

InChI Key

KFBCTNNQFGONHB-UHFFFAOYSA-N

Formula

C13H11NO3

SMILES

COc1c2ccoc2nc2c(OC)cccc12

Molecular Weight¹

229.23

CAS

524-15-2

• 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	0.6401		Relay (1.0) Calculated Property
ΔfG°	16.34	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-179.88	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	92.76	kJ/mol	Relay (1.0) Calculated Property
IE	7.98	eV	Relay (1.0) Calculated Property
log10WS	-3.73		Relay (1.0) Calculated Property
logPoct/wat	2.998		Crippen Calculated Property
McVol	163.240	ml/mol	McGowan Calculated Property
Pc	2886.12	kPa	Relay (1.0-beta) Calculated Property
Inp	[2210.00; 2210.00]
Inp	2210.00		NIST
Inp	2210.00		NIST
Tboil	640.91	K	Relay (1.0) Calculated Property
Tc	915.87	K	Relay (1.0) Calculated Property
Tfus	382.36	K	Relay (1.0) Calculated Property
Vc	0.643	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to «gamma»-Fagarine.

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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