Chemical Properties of Barbituric acid, 5-allyl-5-phenyl- (CAS 115-43-5)

InChI

InChI=1S/C13H12N2O3/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2-7H,1,8H2,(H2,14,15,16,17,18)

InChI Key

WOIGZSBYKGQJGL-UHFFFAOYSA-N

Formula

C13H12N2O3

SMILES

C=CCC1(c2ccccc2)C(=O)NC(=O)NC1=O

Molecular Weight¹

244.25

CAS

115-43-5

Other Names

• 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-5-(2-propenyl)-
• 5-Allyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione
• 5-Allyl-5-phenyl-barbituric acid (alphenal)
• 5-Allyl-5-phenylbarbital
• 5-Allyl-5-phenylbarbituric acid
• 5-Phenyl-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
• 5-Phenyl-5-allylbarbituric acid
• Acido 5-fenil-5-allilbarbiturico
• Allofenyl
• Allophenylum
• Alphasem
• Alpheba
• Alphenal
• Alphenate
• Dorlotin
• Fenallymal
• Lubergal
• Luxomnin
• Phenallymal
• Phenallymalum
• Phenyral
• Prophenal
• Tubergal

• 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).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	25.43	kJ/mol	Joback Calculated Property
IE	9.04	eV	Relay (1.0) Calculated Property
log10WS	[-2.37; -2.18]
log10WS	-2.18		Aq. Solubility Prediction
log10WS	-2.37		Estimated Solubility
log10WS	-2.35		Rytting (2005)
logPoct/wat	0.867		Crippen Calculated Property
McVol	179.780	ml/mol	McGowan Calculated Property
Inp	[2089.50; 2106.00]
Inp	2089.50		NIST
Inp	2106.00		NIST
Inp	2106.00		NIST
Tfus	429.90	K	Aq. Solubility Prediction

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	[225.48; 595.21]	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			-1.82890e+01
Coefficient B			1.02220e+00
Coefficient C			-4.97900e-04
Coefficient D			8.92000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	225.48	J/mol×K	273.00	Calculated Property
Cp,gas	284.98	J/mol×K	353.78	Calculated Property
Cp,gas	339.21	J/mol×K	434.56	Calculated Property
Cp,gas	388.47	J/mol×K	515.33	Calculated Property
Cp,gas	433.02	J/mol×K	596.11	Calculated Property
Cp,gas	473.16	J/mol×K	676.89	Calculated Property
Cp,gas	509.17	J/mol×K	757.67	Calculated Property
Cp,gas	541.33	J/mol×K	838.44	Calculated Property
Cp,gas	569.91	J/mol×K	919.22	Calculated Property
Cp,gas	595.21	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Barbituric acid, 5-allyl-5-phenyl-.

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
• Aqueous and cosolvent solubility data for drug-like organic compounds
• 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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