Chemical Properties of 1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-

InChI

InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)

InChI Key

LEHOTFFKMJEONL-UHFFFAOYSA-N

Formula

C5H4N4O3

SMILES

O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1

Molecular Weight¹

168.11

Other Names

• 1H-Purine-2,6,8-triol
• 2,6,8-Trihydroxypurine
• 2,6,8-Trioxopurine
• 2,6,8-Trioxypurine
• 7,9-Dihydro-1H-purine-2,6,8(3H)-trione
• 8-Hydroxyxanthine
• Lithic acid
• NSC 3975
• Purine-2,6,8(1H,3H,9H)-trione
• Purine-2,6,8-triol
• Purine-3,6,8(1H,3H,9H)-trione
• uric acid

• 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).
• 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	[-1924.50; -1920.40]	kJ/mol
ΔcH°solid	-1920.40 ± 0.84	kJ/mol	NIST
ΔcH°solid	-1924.50	kJ/mol	NIST
ΔfH°solid	-618.81 ± 0.88	kJ/mol	NIST
IE	8.15	eV	NIST
log10WS	[-3.93; -3.70]
log10WS	-3.70		Aq. Solubility Prediction
log10WS	-3.93		Estimated Solubility
logPoct/wat	-3.695		Crippen Calculated Property
McVol	99.920	ml/mol	McGowan Calculated Property
S°solid,1 bar	173.20	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 1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-.

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
• Aqueous Solubility Prediction Method
• Estimated Solubility 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.