Chemical Properties of Arborinine (CAS 489-57-6)

InChI

InChI=1S/C16H15NO4/c1-17-10-7-5-4-6-9(10)14(18)13-11(17)8-12(20-2)16(21-3)15(13)19/h4-8,19H,1-3H3

InChI Key

ATBZZQPALSPNMF-UHFFFAOYSA-N

Formula

C16H15NO4

SMILES

COc1cc2c(c(O)c1OC)c(=O)c1ccccc1n2C

Molecular Weight¹

285.29

CAS

489-57-6

• 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	0.8723		Relay (1.0) Calculated Property
ΔfG°	-107.07	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-350.58	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	128.41	kJ/mol	Relay (1.0) Calculated Property
IE	7.07	eV	Relay (1.0) Calculated Property
log10WS	-3.51		Relay (1.0) Calculated Property
logPoct/wat	2.414		Crippen Calculated Property
McVol	207.080	ml/mol	McGowan Calculated Property
Pc	2350.20	kPa	Relay (1.0-beta) Calculated Property
Inp	[3007.70; 3007.70]
Inp	3007.70		NIST
Inp	3007.70		NIST
Tboil	683.44	K	Relay (1.0) Calculated Property
Tc	1024.39	K	Relay (1.0) Calculated Property
Tfus	492.54	K	Relay (1.0) Calculated Property
Vc	0.763	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Arborinine.

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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