Chemical Properties of 1,2,4-Triazine-3,5(2H,4H)-dione (CAS 461-89-2)

InChI

InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)

InChI Key

SSPYSWLZOPCOLO-UHFFFAOYSA-N

Formula

C3H3N3O2

SMILES

O=c1cn[nH]c(=O)[nH]1

Molecular Weight¹

113.07

CAS

461-89-2

Other Names

• 1,2,4-triazine-3,5-diol
• 2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
• 4(6)-Azauracil
• 6-azauracil
• AZU
• Azauracil
• IPO 3834
• NSC 3425
• USAF CB-30
• as-Triazine-3,5(2H,4H)-dione
• as-Triazine-3,5-diol

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• T_boil : Normal Boiling Point Temperature (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	0.5275		Relay (1.0) Calculated Property
ΔfG°	-9.77	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-156.97	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	104.12	kJ/mol	Relay (1.0) Calculated Property
IE	[10.00; 10.20]	eV
IE	10.00	eV	NIST
IE	10.20 ± 0.10	eV	NIST
IE	10.18	eV	NIST
log10WS	0.03		Relay (1.0) Calculated Property
logPoct/wat	-2.506		Crippen Calculated Property
McVol	71.050	ml/mol	McGowan Calculated Property
Pc	6588.71	kPa	Relay (1.0-beta) Calculated Property
Tboil	586.48	K	Relay (1.0) Calculated Property
Tc	829.41	K	Relay (1.0) Calculated Property
Tfus	554.70	K	Relay (1.0) Calculated Property
Vc	0.253	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Similar Compounds

Find more compounds similar to 1,2,4-Triazine-3,5(2H,4H)-dione.

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
• Experimental and computational thermochemical studies of 6-azauracil derivatives
• McGowan Method
• NIST Webbook

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