Chemical Properties of Pyrithyldione (CAS 77-04-3)

Pyrithyldione

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InChI
InChI=1S/C9H13NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h5-6H,3-4H2,1-2H3,(H,10,12)
InChI Key
NZASCBIBXNPDMH-UHFFFAOYSA-N
Formula
C9H13NO2
SMILES
CCC1(CC)C(=O)C=CNC1=O
Molecular Weight1
167.21
CAS
77-04-3
Other Names
  • 2,4(1H,3H)-Pyridinedione, 3,3-diethyl-
  • 2,4-Dioxo-3,3-diethyltetrahydropyridine
  • 3,3-Diethyl-1H-pyridine-2,4-dione
  • 3,3-Diethyl-2,4(1H,3H)-pyridinedione
  • 3,3-Diethyl-2,4-dioxotetrahydropyridine
  • 3,3-Diethyl-2,4-pyridinedione
  • 3,3-Diethylpyridine-2,4(1H,3H)-dione
  • Benedorm
  • Didropyridine
  • Dihydroprylone
  • NSC 89733
  • Nu 903
  • Persedon
  • Persidon
  • Presidon
  • Prezidon
  • Pyridion
  • Pyridione
  • Pyrithyldion
  • Tetridin
  • Tetridine
Sources

Physical Properties

Property Value Unit Source
Δf -83.65 kJ/mol Joback Calculated Property
Δfgas -339.34 kJ/mol Joback Calculated Property
Δfus 14.44 kJ/mol Joback Calculated Property
Δvap 50.45 kJ/mol Joback Calculated Property
logPoct/wat 1.01 Crippen Calculated Property
Pc 3456.14 kPa Joback Calculated Property
Tboil 461.20 K NIST
Tc 856.42 K Joback Calculated Property
Tfus 464.70 K Joback Calculated Property
Vc 0.51 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 345.82 J/mol×K 608.46 Joback Calculated Property

Molecular Descriptors

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

Similar Compounds

Ethypicone. 2,4-Piperidinedione, 3,3-diethyl-5-methyl-. 3,3-Diethyl-5-methyl-piperidine-2,4,6-trione. Brallobarbital M (des-Br, OH). 2,4,6(1H,3h,5h)-pyrimidinetrione, 5-ethyl-5-(2-propenyl)-. Allobarbital. Brallobarbital. 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylethyl)-5-(2-propenyl)-. Barbituric acid, 5-allyl-5-neopentyl-. Barbituric acid, 5-allyl-5-isobutyl-. N-ethyl-2,2,4-trimethyl-3-oxo-valeramide. Methallatal. Barbituric acid, 5-(2-bromoallyl)-5-isopropyl-. 5-Allyl-5-butylbarbituric acid. (4aS,7S,7aR)-2,4,7-Trimethyl-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-1-one.

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