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)-

• ω : Acentric Factor.
• C_p,solid : Solid phase 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_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_c : Critical Pressure (kPa).
• P_sub : Sublimation 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

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

• 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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