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

• 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).
• I_np : Non-polar retention indices.
• 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	0.5758		Relay (1.0) Calculated Property
ΔfG°	85.44	kJ/mol	Joback Calculated Property
ΔfH°gas	-335.47	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.43	kJ/mol	Joback Calculated Property
ΔvapH°	91.30	kJ/mol	Relay (1.0) 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
Pc	3509.58	kPa	Joback Calculated Property
Inp	[2089.50; 2106.00]
Inp	2089.50		NIST
Inp	2106.00		NIST
Inp	2106.00		NIST
Tboil	621.68	K	Relay (1.0) Calculated Property
Tc	922.19	K	Relay (1.0) Calculated Property
Tfus	429.90	K	Aq. Solubility Prediction
Vc	0.592	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[542.12; 629.46]	J/mol×K	[840.55; 1128.85]
Cp,gas	542.12	J/mol×K	840.55	Joback Calculated Property
Cp,gas	559.48	J/mol×K	888.60	Joback Calculated Property
Cp,gas	575.64	J/mol×K	936.65	Joback Calculated Property
Cp,gas	590.66	J/mol×K	984.70	Joback Calculated Property
Cp,gas	604.60	J/mol×K	1032.75	Joback Calculated Property
Cp,gas	617.51	J/mol×K	1080.80	Joback Calculated Property
Cp,gas	629.46	J/mol×K	1128.85	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• 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

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