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. Sol...
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

Temperature Dependent Properties

Similar Compounds

Find more compounds similar to Xanthine.

Mixtures

• Xanthine + Water

Sources

• 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

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