Chemical Properties of Uroxine (CAS 76-24-4)

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

CAS

76-24-4

Other Names

• 5,5'-Bibarbituric acid, 5,5'-dihydroxy-
• 5,5'-Dihydroxy-5,5'-dibarbituric acid
• 5,5'-dihydroxy-5,5'-bipyrimidinehexaone
• Alloxantin
• 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

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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).
• 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	0.9992		Relay (1.0) Calculated Property
ΔfG°	-603.94	kJ/mol	Joback Calculated Property
ΔfH°gas	-1267.42	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.15	kJ/mol	Joback Calculated Property
ΔvapH°	130.01	kJ/mol	Relay (1.0) 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
Pc	10161.94	kPa	Joback Calculated Property
Tboil	576.83	K	Relay (1.0) Calculated Property
Tc	1118.28	K	Relay (1.0) Calculated Property
Tfus	536.95	K	Relay (1.0) Calculated Property
Vc	0.580	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[631.77; 665.16]	J/mol×K	[1207.50; 1497.96]
Cp,gas	631.77	J/mol×K	1207.50	Joback Calculated Property
Cp,gas	641.46	J/mol×K	1255.91	Joback Calculated Property
Cp,gas	649.59	J/mol×K	1304.32	Joback Calculated Property
Cp,gas	656.09	J/mol×K	1352.73	Joback Calculated Property
Cp,gas	660.89	J/mol×K	1401.14	Joback Calculated Property
Cp,gas	663.93	J/mol×K	1449.55	Joback Calculated Property
Cp,gas	665.16	J/mol×K	1497.96	Joback Calculated Property

Similar Compounds

Find more compounds similar to Uroxine.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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