Chemical Properties of Benzalbarbituric acid (CAS 27402-47-7)

InChI

InChI=1S/C11H8N2O3/c14-9-8(10(15)13-11(16)12-9)6-7-4-2-1-3-5-7/h1-6H,(H2,12,13,14,15,16)

InChI Key

CMWDWOZYVQQAMI-UHFFFAOYSA-N

Formula

C11H8N2O3

SMILES

O=C1NC(=O)C(=Cc2ccccc2)C(=O)N1

Molecular Weight¹

216.19

CAS

27402-47-7

Other Names

• 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(phenylmethylene)-
• 5-Benzylidenebarbituric acid
• 5-Benzylidene-2,4,6(1H,3H,5H)-pyrimidinetrione

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

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, Ionization energy, Log10 of Water solubility in mol/l 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	[186.83; 472.57]	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			4.16700e+01
Coefficient B			5.09300e-01
Coefficient C			1.42500e-04
Coefficient D			-2.20900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	186.83	J/mol×K	273.00	Calculated Property
Cp,gas	229.90	J/mol×K	353.78	Calculated Property
Cp,gas	271.77	J/mol×K	434.56	Calculated Property
Cp,gas	311.74	J/mol×K	515.33	Calculated Property
Cp,gas	349.11	J/mol×K	596.11	Calculated Property
Cp,gas	383.19	J/mol×K	676.89	Calculated Property
Cp,gas	413.27	J/mol×K	757.67	Calculated Property
Cp,gas	438.66	J/mol×K	838.44	Calculated Property
Cp,gas	458.66	J/mol×K	919.22	Calculated Property
Cp,gas	472.57	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzalbarbituric acid.

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
• Crippen Method
• Joback 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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