Chemical Properties of 2,4(1H,3H)-Pyrimidinedione, 5-nitro- (CAS 611-08-5)

InChI

InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)

InChI Key

TUARVSWVPPVUGS-UHFFFAOYSA-N

Formula

C4H3N3O4

SMILES

O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1

Molecular Weight¹

157.08

CAS

611-08-5

Other Names

• 2,4-Dihydroxy-5-nitropyrimidine
• 2,4-pyrimidinedione, 5-nitro-
• 5-nitro-2,4-pyrimidinedione
• 5-nitrouracil
• Uracil, 5-nitro-

• C_p,solid : Solid phase heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation 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_sub : Sublimation pressure (kPa).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, 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,solid	[167.20; 174.50]	J/mol×K	[298.15; 343.15]
Cp,solid	167.20	J/mol×K	298.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	167.90	J/mol×K	303.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	169.90	J/mol×K	308.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	169.90	J/mol×K	313.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	171.10	J/mol×K	318.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	171.80	J/mol×K	323.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	173.00	J/mol×K	328.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	173.10	J/mol×K	333.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	174.50	J/mol×K	338.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	174.50	J/mol×K	343.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Psub	[7.18e-06; 6.10e-05]	kPa	[431.25; 453.11]
Psub	7.18e-06	kPa	431.25	Vapour pressures, molar enthalpies of sublimation, and molar enthalpies of solution in water of selected amino derivatives of uracil and 5-nitrouracil
Psub	8.41e-06	kPa	433.14	Vapour pressures, molar enthalpies of sublimation, and molar enthalpies of solution in water of selected amino derivatives of uracil and 5-nitrouracil
Psub	9.75e-06	kPa	434.95	Vapour pressures, molar enthalpies of sublimation, and molar enthalpies of solution in water of selected amino derivatives of uracil and 5-nitrouracil
Psub	1.01e-05	kPa	434.98	Vapour pressures, molar enthalpies of sublimation, and molar enthalpies of solution in water of selected amino derivatives of uracil and 5-nitrouracil
Psub	1.15e-05	kPa	436.81	Vapour pressures, molar enthalpies of sublimation, and molar enthalpies of solution in water of selected amino derivatives of uracil and 5-nitrouracil
Psub	1.30e-05	kPa	438.63	Vapour pressures, molar enthalpies of sublimation, and molar enthalpies of solution in water of selected amino derivatives of uracil and 5-nitrouracil
Psub	1.62e-05	kPa	440.46	Vapour pressures, molar enthalpies of sublimation, and molar enthalpies of solution in water of selected amino derivatives of uracil and 5-nitrouracil
Psub	2.10e-05	kPa	442.17	Vapour pressures, molar enthalpies of sublimation, and molar enthalpies of solution in water of selected amino derivatives of uracil and 5-nitrouracil
Psub	1.98e-05	kPa	442.27	Vapour pressures, molar enthalpies of sublimation, and molar enthalpies of solution in water of selected amino derivatives of uracil and 5-nitrouracil
Psub	2.92e-05	kPa	445.93	Vapour pressures, molar enthalpies of sublimation, and molar enthalpies of solution in water of selected amino derivatives of uracil and 5-nitrouracil
Psub	3.34e-05	kPa	447.76	Vapour pressures, molar enthalpies of sublimation, and molar enthalpies of solution in water of selected amino derivatives of uracil and 5-nitrouracil
Psub	6.10e-05	kPa	453.11	Vapour pressures, molar enthalpies of sublimation, and molar enthalpies of solution in water of selected amino derivatives of uracil and 5-nitrouracil

Similar Compounds

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

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
• Thermochemical study of 5-methyluracil, 6-methyluracil, and 5-nitrouracil
• Vapour pressures, molar enthalpies of sublimation, and molar enthalpies of solution in water of selected amino derivatives of uracil and 5-nitrouracil
• Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
• 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.
These property values are available through the Cheméo API. A free account gives you an access key.