Chemical Properties of Barbituric acid, 5-allyl-5-neopentyl- (CAS 561-83-1)

Barbituric acid, 5-allyl-5-neopentyl-

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InChI
InChI=1S/C12H18N2O3/c1-5-6-12(7-11(2,3)4)8(15)13-10(17)14-9(12)16/h5H,1,6-7H2,2-4H3,(H2,13,14,15,16,17)
InChI Key
YHKPTICJRUESOY-UHFFFAOYSA-N
Formula
C12H18N2O3
SMILES
C=CCC1(CC(C)(C)C)C(=O)NC(=O)NC1=O
Molecular Weight1
238.28
CAS
561-83-1
Other Names
  • 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2,2-dimethylpropyl)-5-(2-propenyl)-
  • 5-(2,2-Dimethylpropyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
  • 5-Allyl-5-(2,2-dimethylpropyl)barbituric acid
  • 5-Allyl-5-neopentylbarbituric acid
  • 5-Neopentyl-5-allylbarbituric acid
  • 5055
  • Allylneopentylbarbituric acid
  • Censedal
  • Nealbarbital
  • Nealbarbitone
  • Neallymal
  • Nepental
  • Nevental
Sources

Physical Properties

Property Value Unit Source
Δf -32.55 kJ/mol Joback Calculated Property
Δfgas -442.25 kJ/mol Joback Calculated Property
Δfus 21.39 kJ/mol Joback Calculated Property
Δvap 65.87 kJ/mol Joback Calculated Property
logPoct/wat 1.35 Crippen Calculated Property
Pc 2758.46 kPa Joback Calculated Property
Tboil 787.76 K Joback Calculated Property
Tc 1048.64 K Joback Calculated Property
Tfus 671.66 K Joback Calculated Property
Vc 0.70 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 581.76 J/mol×K 787.76 Joback Calculated Property

Molecular Descriptors

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

Similar Compounds

Barbituric acid, 5-allyl-5-isobutyl-. 5-Allyl-5-butylbarbituric acid. Talbutal. Brallobarbital M (des-Br, OH). 2,4,6(1H,3h,5h)-pyrimidinetrione, 5-ethyl-5-(2-propenyl)-. Allobarbital. Barbituric acid, 5-(2-bromoallyl)-5-propyl-. Di-n-propylbarbituric acid. Butethal. Barbituric acid, 5-ethyl-5-isoamyl-. Barbituric acid, 5-ethyl-5-n-hexyl-. 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylethyl)-5-(2-propenyl)-. Cyclopentobarbital. Butabarbital. 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-bromo-2-propenyl)-5-(1-methylpropyl)-.

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