Chemical Properties of Purine, 6-hydroxy-8-mercapto, TMS

InChI

InChI=1S/C11H20N4OSSi2/c1-18(2,3)16-10-8-9(12-7-13-10)15-11(14-8)17-19(4,5)6/h7H,1-6H3,(H,12,13,14,15)

InChI Key

JXFYAEGMQDCXHS-UHFFFAOYSA-N

Formula

C11H20N4OSSi2

SMILES

C[Si](C)(C)Oc1ncnc2nc(S[Si](C)(C)C)[nH]c12

Molecular Weight¹

312.54

• 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	0.5996		Relay (... Calculated Property
ΔfG°	246.08	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-258.09	kJ/mol	Relay (... Calculated Property
ΔvapH°	83.83	kJ/mol	Relay (... Calculated Property
IE	8.84	eV	Relay (... Calculated Property
log10WS	-4.23		Relay (... Calculated Property
logPoct/wat	3.012		Crippen Calculated Property
Pc	1746.19	kPa	Relay (... Calculated Property ⚠️
Inp	[2164.00; 2164.00]
Inp	2164.00		NIST
Inp	2164.00		NIST
Tboil	587.91	K	Relay (... Calculated Property
Tc	883.42	K	Relay (... Calculated Property
Tfus	439.18	K	Relay (... Calculated Property
Vc	0.923	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Purine, 6-hydroxy-8-mercapto, 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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