Chemical Properties of 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-dihydroxy- (CAS 3237-50-1)

InChI

InChI=1S/C4H4N2O5/c7-1-4(10,11)2(8)6-3(9)5-1/h10-11H,(H2,5,6,7,8,9)

InChI Key

ZIIHZVKHFWOENY-UHFFFAOYSA-N

Formula

C4H4N2O5

SMILES

O=C1NC(=O)C(O)(O)C(=O)N1

Molecular Weight¹

160.09

CAS

3237-50-1

Other Names

• 2,4,5,6(1H,3H)-Pyrimidinetetrone hydrate
• 2,4,5,6(1H,3H)-Pyrimidinetetrone, monohydrate
• 5,5-dihydroxyperhydropyrimidinetrione
• Alloxan
• Barbituric acid, 5,5-dihydroxy-
• Mesoxalylcarbamide monohydrate
• Mesoxalylurea monohydrate

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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_fH°_solid : Solid phase 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).
• 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
ΔcH°solid	-1144.70 ± 0.67	kJ/mol	NIST
ΔfG°	-464.23	kJ/mol	Joback Calculated Property
ΔfH°gas	-698.27	kJ/mol	Joback Calculated Property
ΔfH°solid	-1004.20	kJ/mol	NIST
ΔfusH°	17.54	kJ/mol	Joback Calculated Property
ΔvapH°	83.39	kJ/mol	Joback Calculated Property
log10WS	[-1.25; -1.25]
log10WS	-1.25		Aq. Sol...
log10WS	-1.25		Estimat...
logPoct/wat	-2.967		Crippen Calculated Property
McVol	92.770	ml/mol	McGowan Calculated Property
Pc	9744.98	kPa	Joback Calculated Property
Tboil	795.63	K	Joback Calculated Property
Tc	1034.78	K	Joback Calculated Property
Tfus	702.48	K	Joback Calculated Property
Vc	0.324	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[272.94; 321.38]	J/mol×K	[795.63; 1034.78]
Cp,gas	272.94	J/mol×K	795.63	Joback Calculated Property
Cp,gas	282.01	J/mol×K	835.49	Joback Calculated Property
Cp,gas	290.70	J/mol×K	875.35	Joback Calculated Property
Cp,gas	298.99	J/mol×K	915.20	Joback Calculated Property
Cp,gas	306.88	J/mol×K	955.06	Joback Calculated Property
Cp,gas	314.35	J/mol×K	994.92	Joback Calculated Property
Cp,gas	321.38	J/mol×K	1034.78	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-dihydroxy-.

Sources

• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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