Chemical Properties of 2,4(1H,3H)-Pyrimidinedione, 5-(trifluoromethyl)- (CAS 54-20-6)

InChI

InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12)

InChI Key

LMNPKIOZMGYQIU-UHFFFAOYSA-N

Formula

C5H3F3N2O2

SMILES

O=c1[nH]cc(C(F)(F)F)c(=O)[nH]1

Molecular Weight¹

180.08

CAS

54-20-6

Other Names

• 1,2,3,4-Tetrahydropyrazin-2,4-dione, 5-trifluoromethyl-
• 5-(Trifluoromethyl)uracil
• 5-Trifluoromethyl-1H-pyrimidine-2,4-dione
• F3T
• L 595725-0-1
• TFT
• Trifluorothymine
• Uracil, 5-(trifluoromethyl)-

• C_p,solid : Solid phase heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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	[182.20; 206.60]	J/mol×K	[298.15; 343.15]
Cp,solid	182.20	J/mol×K	298.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	183.90	J/mol×K	303.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	188.10	J/mol×K	308.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	190.30	J/mol×K	313.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	192.20	J/mol×K	318.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	195.90	J/mol×K	323.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	198.20	J/mol×K	328.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	199.40	J/mol×K	333.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	204.40	J/mol×K	338.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	206.60	J/mol×K	343.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
ΔsubH	108.50 ± 0.90	kJ/mol	382.50	NIST
Psub	[1.17e-05; 6.45e-05]	kPa	[373.02; 392.01]
Psub	1.19e-05	kPa	373.02	Vapor pressures, molar enthalpies of sublimation and molar enthalpies of solution in water of 5-trifluoromethyluracil
Psub	1.17e-05	kPa	373.02	Vapor pressures, molar enthalpies of sublimation and molar enthalpies of solution in water of 5-trifluoromethyluracil
Psub	1.38e-05	kPa	374.94	Vapor pressures, molar enthalpies of sublimation and molar enthalpies of solution in water of 5-trifluoromethyluracil
Psub	2.01e-05	kPa	378.75	Vapor pressures, molar enthalpies of sublimation and molar enthalpies of solution in water of 5-trifluoromethyluracil
Psub	2.42e-05	kPa	380.67	Vapor pressures, molar enthalpies of sublimation and molar enthalpies of solution in water of 5-trifluoromethyluracil
Psub	2.88e-05	kPa	382.54	Vapor pressures, molar enthalpies of sublimation and molar enthalpies of solution in water of 5-trifluoromethyluracil
Psub	3.35e-05	kPa	384.45	Vapor pressures, molar enthalpies of sublimation and molar enthalpies of solution in water of 5-trifluoromethyluracil
Psub	3.98e-05	kPa	386.35	Vapor pressures, molar enthalpies of sublimation and molar enthalpies of solution in water of 5-trifluoromethyluracil
Psub	4.61e-05	kPa	388.25	Vapor pressures, molar enthalpies of sublimation and molar enthalpies of solution in water of 5-trifluoromethyluracil
Psub	5.59e-05	kPa	390.15	Vapor pressures, molar enthalpies of sublimation and molar enthalpies of solution in water of 5-trifluoromethyluracil
Psub	6.40e-05	kPa	392.01	Vapor pressures, molar enthalpies of sublimation and molar enthalpies of solution in water of 5-trifluoromethyluracil
Psub	6.45e-05	kPa	392.01	Vapor pressures, molar enthalpies of sublimation and molar enthalpies of solution in water of 5-trifluoromethyluracil

Similar Compounds

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

Mixtures

• 2,4(1H,3H)-Pyrimidinedione, 5-(trifluoromethyl)- + Water
• 2,4(1H,3H)-Pyrimidinedione, 5-(trifluoromethyl)- + Methyl Alcohol

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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
• Vapor pressures, molar enthalpies of sublimation and molar enthalpies of solution in water of 5-trifluoromethyluracil
• Thermodynamic Investigation of Uracil and Its Halo Derivatives. Enthalpies of Solution and Solvation in Methanol
• Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
• Solubilities in Water of Uracil and Its Halogenated Derivatives
• McGowan Method
• NIST Webbook

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