Chemical Properties of 1,3,7-Trimethylxanthine, TMS

InChI

InChI=1S/C8H12N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4-6H,1-3H3

InChI Key

PKROKIUCEJBAQW-UHFFFAOYSA-N

Formula

C8H12N4O2

SMILES

CN1C(=O)C2C(N=CN2C)N(C)C1=O

Molecular Weight¹

196.21

• 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.
• McVol : McGowan's characteristic volume (ml/mol).
• 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	0.5016		Relay (... Calculated Property
ΔfG°	148.39	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-165.55	kJ/mol	Relay (... Calculated Property
ΔvapH°	87.81	kJ/mol	Relay (... Calculated Property
IE	8.55	eV	Relay (... Calculated Property
log10WS	-0.69		Relay (... Calculated Property
logPoct/wat	-0.821		Crippen Calculated Property
McVol	140.620	ml/mol	McGowan Calculated Property
Pc	3426.36	kPa	Relay (... Calculated Property ⚠️
Inp	[1800.00; 1800.00]
Inp	1800.00		NIST
Inp	1800.00		NIST
Tboil	535.97	K	Relay (... Calculated Property
Tc	861.30	K	Relay (... Calculated Property
Tfus	409.30	K	Relay (... Calculated Property
Vc	0.530	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 1,3,7-Trimethylxanthine, 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
• McGowan Method
• NIST Webbook

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