Chemical Properties of Xanthine (CAS 69-89-6)

InChI

InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)

InChI Key

LRFVTYWOQMYALW-UHFFFAOYSA-N

Formula

C5H4N4O2

SMILES

Oc1nc(O)c2nc[nH]c2n1

Molecular Weight¹

152.11

CAS

69-89-6

Other Names

• 1H-Purine-2,6-diol
• 1H-Purine-2,6-dione, 3,7-dihydro-
• 2,6(1,3)-Purinedion
• 2,6-Dihydroxypurine
• 2,6-Dioxo-1,2,3,6-tetrahydropurine
• 2,6-Dioxopurine
• 3,7-Dihydro-1H-purine-2,6-dione
• 3,7-dihydropurine-2,6-dione
• 9H-Purine-2,6(1H,3H)-dione
• 9H-Purine-2,6-diol
• Isoxanthine
• NSC 14664
• Pseudoxanthine
• Purine-2,6(1H,3H)-dione
• Purine-2,6-diol
• USAF CB-17
• Xan
• Xanthic oxide
• Xanthin
• purine-2(3H),6(1H)-dione
• purine-2,6-dione, 3,7-dihydro-

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-2159.70 ± 0.88	kJ/mol	NIST
ΔfH°solid	-379.60 ± 0.92	kJ/mol	NIST
IE	[8.55; 9.30]	eV
IE	8.55	eV	NIST
IE	9.30 ± 0.20	eV	NIST
IE	8.89 ± 0.03	eV	NIST
log10WS	-3.87		Aq. Solubility Prediction
logPoct/wat	-0.718		Crippen Calculated Property
McVol	94.050	ml/mol	McGowan Calculated Property
S°solid,1 bar	161.10	J/mol×K	NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Similar Compounds

Find more compounds similar to Xanthine.

Mixtures

• Xanthine + Water

Sources

• 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
• Saturation molalities and standard molar enthalpies of solution of cytidine(cr), hypoxanthine(cr), thymidine(cr), thymine(cr), uridine(cr), and xanthine(cr) in H2O(l)
• Thermochemical Properties of Xanthine and Hypoxanthine Revisited
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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