Chemical Properties of Cyclopentobarbital (CAS 76-68-6)

Cyclopentobarbital

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InChI
InChI=1S/C12H14N2O3/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14-10(12)16/h2-3,5,8H,1,4,6-7H2,(H2,13,14,15,16,17)
InChI Key
XOVJAYNMQDTIJD-UHFFFAOYSA-N
Formula
C12H14N2O3
SMILES
C=CCC1(C2C=CCC2)C(=O)NC(=O)NC1=O
Molecular Weight1
234.25
CAS
76-68-6
Other Names
  • 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-cyclopenten-1-yl)-5-(2-propen-1-yl)-
  • 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-cyclopenten-1-yl)-5-(2-propenyl)-
  • 5-(2-Cyclopenten-1-yl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
  • 5-Allyl-5-(2-cyclopenten-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione
  • 5-Allyl-5-(2-cyclopenten-1-yl)barbituric acid
  • 5-Allyl-5-(2-cyclopentenyl)barbituric acid
  • Allylcyclopentenylbarbital
  • Allylcyclopentenylbarbituric acid
  • Allylpental
  • Barbituric acid, 5-allyl-5-(2-cyclopentenyl)-
  • Ciclopal
  • Cyclopal
  • Cyclopen
  • Cyclopental
  • Cyclopentenyl allylbarbituric acid
  • Cyclopentobarbitone
  • Dormisan
Sources

Physical Properties

Property Value Unit Source
Δf 31.12 kJ/mol Joback Calculated Property
Δfgas -315.24 kJ/mol Joback Calculated Property
Δfus 23.96 kJ/mol Joback Calculated Property
Δvap 67.72 kJ/mol Joback Calculated Property
logPoct/wat 0.881 Crippen Calculated Property
Pc 3431.89 kPa Joback Calculated Property
Tboil 805.43 K Joback Calculated Property
Tc 1087.01 K Joback Calculated Property
Tfus 680.90 K Joback Calculated Property
Vc 0.641 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 543.17 J/mol×K 805.43 Joback Calculated Property

Molecular Descriptors

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

Similar Compounds

Talbutal. 5-Allyl-5-butylbarbituric acid. Barbituric acid, 5-allyl-5-neopentyl-. Barbituric acid, 5-allyl-5-isobutyl-. 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl-5-(1-methylbutyl)-5-(2-propenyl)-. 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylethyl)-5-(2-propenyl)-. 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-bromo-2-propenyl)-5-(1-methylpropyl)-. Butabarbital. Thiamylal. Vinylbital. Brallobarbital M (des-Br, OH). 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-diethyl-5-(1-methylbutyl)-5-(2-propenyl)-. Butethal. Barbituric acid, 5-ethyl-5-isoamyl-. Barbituric acid, 5-(2-bromoallyl)-5-propyl-.

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