Chemical Properties of Supinine, diTMS

InChI

InChI=1S/C21H41NO4Si2/c1-16(2)21(26-28(7,8)9,17(3)25-27(4,5)6)20(23)24-15-18-12-14-22-13-10-11-19(18)22/h12,16-17,19H,10-11,13-15H2,1-9H3/t17-,19+,21+/m0/s1

InChI Key

GHCRMXDRXVNYAI-FBBABVLZSA-N

Formula

C21H41NO4Si2

SMILES

CC(C)C(O[Si](C)(C)C)(C(=O)OCC1=CCN2CCCC12)C(C)O[Si](C)(C)C

Molecular Weight¹

427.73

• 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	0.7061		Relay (1.0) Calculated Property
ΔfG°	-239.46	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-971.64	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	88.51	kJ/mol	Relay (1.0) Calculated Property
IE	7.93	eV	Relay (1.0) Calculated Property
log10WS	-2.55		Relay (1.0) Calculated Property
logPoct/wat	4.420		Crippen Calculated Property
Pc	363.38	kPa	Relay (1.0-beta) Calculated Property
Inp	[2220.00; 2220.00]
Inp	2220.00		NIST
Inp	2220.00		NIST
Tboil	615.44	K	Relay (1.0) Calculated Property
Tc	827.02	K	Relay (1.0) Calculated Property
Tfus	359.42	K	Relay (1.0) Calculated Property
Vc	1.339	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Supinine, diTMS.

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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