Chemical Properties of 1,3-Dimethylxanthine, TMS

InChI

InChI=1S/C10H18N4O2Si/c1-12-8-7(9(15)13(2)10(12)16)14(6-11-8)17(3,4)5/h6-8H,1-5H3

InChI Key

CMRKZRQPMRTUOJ-UHFFFAOYSA-N

Formula

C10H18N4O2Si

SMILES

CN1C(=O)C2C(N=CN2[Si](C)(C)C)N(C)C1=O

Molecular Weight¹

254.36

• 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	0.5070		Relay (... Calculated Property
ΔfG°	165.35	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-309.71	kJ/mol	Relay (... Calculated Property
ΔvapH°	85.99	kJ/mol	Relay (... Calculated Property
IE	8.77	eV	Relay (... Calculated Property
log10WS	-1.37		Relay (... Calculated Property
logPoct/wat	0.384		Crippen Calculated Property
Pc	1928.67	kPa	Relay (... Calculated Property ⚠️
Inp	[1875.00; 1875.00]
Inp	1875.00		NIST
Inp	1875.00		NIST
Tboil	534.96	K	Relay (... Calculated Property
Tc	847.81	K	Relay (... Calculated Property
Tfus	391.98	K	Relay (... Calculated Property
Vc	0.722	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Dimethylxanthine, 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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