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

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4318		Relay (1.0) Calculated Property
ΔfG°	-83.65	kJ/mol	Joback Calculated Property
ΔfH°gas	-319.45	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.44	kJ/mol	Joback Calculated Property
ΔvapH°	70.75	kJ/mol	Relay (1.0) 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
Pc	3456.14	kPa	Joback 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
Tboil	521.04	K	Relay (1.0) Calculated Property
Tc	752.17	K	Relay (1.0) Calculated Property
Tfus	430.60	K	Relay (1.0) Calculated Property
Vc	0.452	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[345.82; 432.53]	J/mol×K	[608.46; 856.42]
Cp,gas	345.82	J/mol×K	608.46	Joback Calculated Property
Cp,gas	362.01	J/mol×K	649.79	Joback Calculated Property
Cp,gas	377.42	J/mol×K	691.11	Joback Calculated Property
Cp,gas	392.12	J/mol×K	732.44	Joback Calculated Property
Cp,gas	406.16	J/mol×K	773.77	Joback Calculated Property
Cp,gas	419.61	J/mol×K	815.10	Joback Calculated Property
Cp,gas	432.53	J/mol×K	856.42	Joback Calculated Property

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to Pyrithyldione.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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