Chemical Properties of Barbituric acid, 5-ethyl-5-isopropyl- (CAS 76-76-6)

Barbituric acid, 5-ethyl-5-isopropyl-

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InChI
InChI=1S/C9H14N2O3/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
InChI Key
HHLXJTDUHFBYAU-UHFFFAOYSA-N
Formula
C9H14N2O3
SMILES
CCC1(C(C)C)C(=O)NC(=O)NC1=O
Molecular Weight1
198.22
CAS
76-76-6
Other Names
  • 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylethyl)-
  • 5-Ethyl-5-(1-methylethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
  • 5-Ethyl-5-isopropylbarbituric acid
  • Barbituric acid, 5-ethyl-5-isopropyl-
  • Ethylisopropylbarbituric acid
  • Ipral
  • Irenal
  • Isopropyl ethyl barbituric acid
  • NSC 120742
  • Probarbitone
  • Vasalgin
Sources

Physical Properties

Property Value Unit Source
Δf -150.93 kJ/mol Joback Calculated Property
Δfgas -502.29 kJ/mol Joback Calculated Property
Δfus 18.79 kJ/mol Joback Calculated Property
Δvap 60.77 kJ/mol Joback Calculated Property
logPoct/wat 0.40 Crippen Calculated Property
Pc 3589.94 kPa Joback Calculated Property
Tboil 725.23 K Joback Calculated Property
Tc 989.41 K Joback Calculated Property
Tfus 622.19 K Joback Calculated Property
Vc 0.56 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 441.01 J/mol×K 725.23 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
>CH- 1
>C=O (ring) 3
>NH (ring) 2
-CH2- 1
>C< (ring) 1
-CH3 3

Similar Compounds

Butabarbital. Barbital. 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylethyl)-5-(2-propenyl)-. Isopropylbarbituric acid. Di-n-propylbarbituric acid. 2,4,6(1H,3h,5h)-pyrimidinetrione, 5-ethyl-5-(2-propenyl)-. Talbutal. Allobarbital. Butethal. Barbituric acid, 5-ethyl-5-n-hexyl-. Barbituric acid, 5-ethyl-5-isoamyl-. Barbituric acid, 5-(2-bromoallyl)-5-isopropyl-. 5-Acetonyl-5-propyl-hexahydropyrimidin-2,4,6-trione. 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-methyl-5-(1-methylethyl)-5-(2-propenyl)-. Butabarbital Me.

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