Chemical Properties of Bufotenin, TMS

InChI

InChI=1S/C18H32N2OSi2/c1-19(2)12-11-15-14-20(22(3,4)5)18-10-9-16(13-17(15)18)21-23(6,7)8/h9-10,13-14H,11-12H2,1-8H3

InChI Key

INEUSXKRQVKPLU-UHFFFAOYSA-N

Formula

C18H32N2OSi2

SMILES

CN(C)CCc1cn([Si](C)(C)C)c2ccc(O[Si](C)(C)C)cc12

Molecular Weight¹

348.63

Other Names

• Bufotenin, diTMS

• 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.
• 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	0.7363		Relay (1.0) Calculated Property
ΔfG°	237.97	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-341.62	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	84.53	kJ/mol	Relay (1.0) Calculated Property
IE	7.70	eV	Relay (1.0) Calculated Property
log10WS	-3.77		Relay (1.0) Calculated Property
logPoct/wat	4.642		Crippen Calculated Property
Pc	728.40	kPa	Relay (1.0-beta) Calculated Property
Inp	[2120.00; 2128.00]
Inp	2128.00		NIST
Inp	2120.00		NIST
Tboil	630.56	K	Relay (1.0) Calculated Property
Tc	853.26	K	Relay (1.0) Calculated Property
Tfus	385.59	K	Relay (1.0) Calculated Property
Vc	1.154	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Bufotenin, TMS.

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
• NIST Webbook

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