Chemical Properties of ALLOXANTIN

InChI

InChI=1S/C8H6N4O8/c13-1-7(19,2(14)10-5(17)9-1)8(20)3(15)11-6(18)12-4(8)16/h19-20H,(H2,9,10,13,14,17)(H2,11,12,15,16,18)

InChI Key

IWDDXZKCDHOOSF-UHFFFAOYSA-N

Formula

C8H6N4O8

SMILES

O=C1NC(=O)C(O)(C2(O)C(=O)NC(=O)NC2=O)C(=O)N1

Molecular Weight¹

286.16

Other Names

• 5,5'-Bibarbituric acid, 5,5'-dihydroxy-
• 5,5'-Dihydroxy-5,5'-dibarbituric acid
• 5,5'-dihydroxy-5,5'-bipyrimidinehexaone
• Alloxantin, dihydrate
• Uroxin
• [5,5'-Bipyrimidine]-2,2',4,4',6,6'(1H,1'H,3H,3'H,5H,5'H)-hexone, 5,5'-dihydroxy-
• alloxanthin

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	31.15	kJ/mol	Joback Calculated Property
IE	9.74	eV	Relay (1.0) Calculated Property
log10WS	[-1.99; -1.99]
log10WS	-1.99		Aq. Solubility Prediction
log10WS	-1.99		Estimated Solubility
logPoct/wat	-4.819		Crippen Calculated Property
McVol	162.940	ml/mol	McGowan Calculated Property
Tfus	550.88	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[222.76; 573.87]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			6.12700e+01
Coefficient B			5.96400e-01
Coefficient C			7.00000e-06
Coefficient D			-9.08000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	222.76	J/mol×K	273.00	Calculated Property
Cp,gas	269.12	J/mol×K	353.78	Calculated Property
Cp,gas	314.31	J/mol×K	434.56	Calculated Property
Cp,gas	358.05	J/mol×K	515.33	Calculated Property
Cp,gas	400.04	J/mol×K	596.11	Calculated Property
Cp,gas	440.01	J/mol×K	676.89	Calculated Property
Cp,gas	477.67	J/mol×K	757.67	Calculated Property
Cp,gas	512.72	J/mol×K	838.44	Calculated Property
Cp,gas	544.88	J/mol×K	919.22	Calculated Property
Cp,gas	573.87	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to ALLOXANTIN.

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
• Joback 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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