Chemical Properties of Phenylmethylbarbituric acid (CAS 76-94-8)

Phenylmethylbarbituric acid

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InChI
InChI=1S/C11H10N2O3/c1-11(7-5-3-2-4-6-7)8(14)12-10(16)13-9(11)15/h2-6H,1H3,(H2,12,13,14,15,16)
InChI Key
LSAOZCAKUIANSQ-UHFFFAOYSA-N
Formula
C11H10N2O3
SMILES
CC1(c2ccccc2)C(=O)NC(=O)NC1=O
Molecular Weight1
218.21
CAS
76-94-8
Other Names
  • 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-methyl-5-phenyl-
  • 5-Methyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione
  • 5-Methyl-5-phenylbarbituric acid
  • 5-Methyl-5-phenylbarbityric acid
  • 5-Phenyl-5-methylbarbituric acid
  • Barbituric acid, 5-methyl-5-phenyl-
  • Eudan
  • Heptobarbital
  • Mephebarbital
  • Methylphenylbarbital
  • NSC 80543
  • Rutonal
Sources

Physical Properties

Property Value Unit Source
Δf -19.24 kJ/mol Joback Calculated Property
Δfgas -301.76 kJ/mol Joback Calculated Property
Δfus 21.53 kJ/mol Joback Calculated Property
Δvap 67.89 kJ/mol Joback Calculated Property
logPoct/wat 0.31 Crippen Calculated Property
Pc 4227.54 kPa Joback Calculated Property
Tboil 798.11 K Joback Calculated Property
Tc 1096.03 K Joback Calculated Property
Tfus 686.15 K Joback Calculated Property
Vc 0.57 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 457.83 J/mol×K 798.11 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-CH3 1
=CH- (ring) 5
>NH (ring) 2
=C< (ring) 1
>C< (ring) 1
>C=O (ring) 3

Similar Compounds

Barbituric acid, 5-ethyl-5-phenyl-. 5-Ethyl-5-p-tolylbarbituric acid. Primidone. 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-5-(2-propenyl)-. 5-Ethyl-5-(4-acetoxyphenyl)-hexahydropyrimidin-2,4,6-trione. Barbituric acid, 5-methyl-5-phenyl perethylated. Mephobarbital. Dimethylphenobarbital. Barbituric acid, 5-methyl-5-phenyl perbutylated. Ethyltolylbarbital permethylated. Methylphenobarbital, M(HO-), AC. 2,4-Azetidinedione, 3-ethyl-3-phenyl-. 2,4,6(1H,3h,5h)-pyrimidinetrione, 5-phenyl-1-(phenylmethyl)-. Pheneturide. Propanediamide, 2-ethyl-2-phenyl-.

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