Chemical Properties of Barbituric acid (CAS 67-52-7)

InChI

InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)

InChI Key

HNYOPLTXPVRDBG-UHFFFAOYSA-N

Formula

C4H4N2O3

SMILES

O=C1CC(=O)NC(=O)N1

Molecular Weight¹

128.09

CAS

67-52-7

Other Names

• 2,4,6(1H,3H,5H)-Pyrimidinetrione
• Malonylurea
• Pyrimidinetrione
• Urea, N,N'-(1,3-dioxo-1,3-propanediyl)-
• 2,4,6-Pyrimidinetriol
• 2,4,6-Trihydroxypyrimidine
• 2,4,6-Trioxohexahydropyrimidine
• 6-Hydroxyuracil
• 2,4,6-Pyrimidinetrione(1H,3H,5H)

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase 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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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).
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• 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	[-1511.10; -1501.60]	kJ/mol
ΔcH°solid	-1511.10 ± 2.80	kJ/mol	NIST
ΔcH°solid	-1501.60	kJ/mol	NIST
ΔfG°	-177.39	kJ/mol	Joback Calculated Property
ΔfH°gas	-509.70	kJ/mol	NIST
ΔfH°solid	-634.70 ± 2.90	kJ/mol	NIST
ΔfusH°	14.59	kJ/mol	Joback Calculated Property
ΔvapH°	51.49	kJ/mol	Joback Calculated Property
IE	10.20	eV	NIST
log10WS	-0.07		Crippen Calculated Property
logPoct/wat	-1.257		Crippen Calculated Property
McVol	81.030	ml/mol	McGowan Calculated Property
Pc	6841.44	kPa	Joback Calculated Property
S°solid,1 bar	[157.30; 157.60]	J/mol×K
S°solid,1 bar	157.30	J/mol×K	NIST
S°solid,1 bar	157.60	J/mol×K	NIST
Tboil	615.70	K	Joback Calculated Property
Tc	897.17	K	Joback Calculated Property
Tfus	561.18	K	Joback Calculated Property
Vc	0.288	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[192.37; 253.70]	J/mol×K	[615.70; 897.17]
Cp,gas	192.37	J/mol×K	615.70	Joback Calculated Property
Cp,gas	204.75	J/mol×K	662.61	Joback Calculated Property
Cp,gas	216.54	J/mol×K	709.52	Joback Calculated Property
Cp,gas	227.53	J/mol×K	756.44	Joback Calculated Property
Cp,gas	237.53	J/mol×K	803.35	Joback Calculated Property
Cp,gas	246.32	J/mol×K	850.26	Joback Calculated Property
Cp,gas	253.70	J/mol×K	897.17	Joback Calculated Property
Cp,solid	[141.10; 141.10]	J/mol×K	[298.15; 298.15]
Cp,solid	141.10	J/mol×K	298.15	NIST
Cp,solid	141.10	J/mol×K	298.15	NIST
ΔfusH	20.87	kJ/mol	526.40	NIST
ΔsubH	[111.30; 123.30]	kJ/mol	[366.00; 442.50]
ΔsubH	111.30 ± 0.30	kJ/mol	366.00	NIST
ΔsubH	123.30 ± 1.70	kJ/mol	441.50	NIST
ΔsubH	113.00 ± 4.00	kJ/mol	442.50	NIST

Similar Compounds

Find more compounds similar to Barbituric acid.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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