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

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-
• Benedorm
• Didropyridine
• Dihydroprylone
• Nu 903
• Persedon
• Persidon
• Presidon
• Prezidon
• Pyridion
• Pyridione
• Pyrithyldion
• Tetridin
• Tetridine
• 3,3-Diethyl-2,4(1H,3H)-pyridinedione
• 3,3-Diethyl-2,4-dioxotetrahydropyridine
• 3,3-Diethylpyridine-2,4(1H,3H)-dione
• 3,3-Diethyl-2,4-pyridinedione
• 2,4-Dioxo-3,3-diethyltetrahydropyridine
• 3,3-Diethyl-1H-pyridine-2,4-dione
• NSC 89733

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	14.44	kJ/mol	Joback Calculated Property
IE	8.57	eV	Relay (1.0) Calculated Property
log10WS	-1.30		Relay (1.0) Calculated Property
logPoct/wat	1.005		Crippen Calculated Property
McVol	135.630	ml/mol	McGowan Calculated Property
Inp	[1510.00; 1557.00]
Inp	1520.00		NIST
Inp	1530.00		NIST
Inp	1510.00		NIST
Inp	1557.00		NIST
Inp	1520.00		NIST
Tfus	412.59	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[345.90; 432.62]	J/mol×K	[608.66; 856.71]
Cp,gas	345.90	J/mol×K	608.66	Joback Calculated Property
Cp,gas	362.09	J/mol×K	650.00	Joback Calculated Property
Cp,gas	377.50	J/mol×K	691.34	Joback Calculated Property
Cp,gas	392.20	J/mol×K	732.68	Joback Calculated Property
Cp,gas	406.24	J/mol×K	774.02	Joback Calculated Property
Cp,gas	419.69	J/mol×K	815.37	Joback Calculated Property
Cp,gas	432.62	J/mol×K	856.71	Joback Calculated Property

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to Pyrithyldione.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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