Chemical Properties of 7-methylxanthine, TMS

InChI

InChI=1S/C12H22N4O2Si2/c1-16-8-13-9-10(16)14-12(18-20(5,6)7)15-11(9)17-19(2,3)4/h8H,1-7H3

InChI Key

BVZKIXHBIQUTNP-UHFFFAOYSA-N

Formula

C12H22N4O2Si2

SMILES

Cn1cnc2c(O[Si](C)(C)C)nc(O[Si](C)(C)C)nc21

Molecular Weight¹

310.50

• 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	0.6817		Relay (1.0) Calculated Property
ΔfG°	199.96	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-408.97	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	79.96	kJ/mol	Relay (1.0) Calculated Property
IE	8.79	eV	Relay (1.0) Calculated Property
log10WS	-3.20		Relay (1.0) Calculated Property
logPoct/wat	2.791		Crippen Calculated Property
Pc	1351.25	kPa	Relay (1.0-beta) Calculated Property
Inp	[2015.00; 2019.00]
Inp	2015.00		NIST
Inp	2019.00		NIST
Inp	2015.00		NIST
Inp	2019.00		NIST
Tboil	577.60	K	Relay (1.0) Calculated Property
Tc	848.06	K	Relay (1.0) Calculated Property
Tfus	395.41	K	Relay (1.0) Calculated Property
Vc	0.985	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 7-methylxanthine, 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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