Chemical Properties of 2,4(1H,3H)-Pyrimidinedione, 5-methyl-

InChI

InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)

InChI Key

RWQNBRDOKXIBIV-UHFFFAOYSA-N

Formula

C5H6N2O2

SMILES

Cc1c[nH]c(=O)[nH]c1=O

Molecular Weight¹

126.11

Other Names

• 2,4-dihydroxy-5-methylpyrimidine
• 5-Methyl-2,4(1H,3H)-pyrimidinedione
• 5-Methyl-2,4-dioxypyrimidine
• 5-methyl-2,4-dihydroxypyrimidine
• 5-methylpyrimidine-2,4(1H,3H)-dione
• 5-methyluracil
• Thymin
• thymine

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• EA : Electron affinity (eV).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (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).
• ρ_s : Solid Density (kg/m³).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	880.90	kJ/mol	NIST
BasG	850.00	kJ/mol	NIST
ΔcH°liquid	-2362.23 ± 0.84	kJ/mol	NIST
ΔcH°solid	[-2369.00; -2367.30]	kJ/mol
ΔcH°solid	-2369.00	kJ/mol	NIST
ΔcH°solid	-2367.30	kJ/mol	NIST
EA	[0.06; 2.40]	eV
EA	0.07 ± 0.01	eV	NIST
EA	2.40 ± 0.10	eV	NIST
EA	0.07	eV	NIST
EA	0.06 ± 0.01	eV	NIST
EA	0.07 ± 0.02	eV	NIST
ΔfH°gas	-328.70 ± 4.30	kJ/mol	NIST
ΔfH°liquid	-462.80 ± 0.84	kJ/mol	NIST
ΔsubH°	[131.30; 138.00]	kJ/mol
ΔsubH°	131.30 ± 4.00	kJ/mol	NIST
ΔsubH°	138.00 ± 10.00	kJ/mol	NIST
ΔsubH°	134.10 ± 4.20	kJ/mol	NIST
ΔvapH°	134.10 ± 4.20	kJ/mol	NIST
IE	[9.00; 9.40]	eV
IE	9.00 ± 0.10	eV	NIST
IE	9.40 ± 0.10	eV	NIST
IE	9.20	eV	NIST
IE	9.02	eV	NIST
IE	9.14 ± 0.03	eV	NIST
log10WS	[-1.55; -1.51]
log10WS	-1.55		Aq. Solubility Prediction
log10WS	-1.51		Estimated Solubility
logPoct/wat	-1.592		Crippen Calculated Property
McVol	89.250	ml/mol	McGowan Calculated Property
Tfus	[321.30; 589.53]	K
Tfus	589.40	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	589.53	K	Aq. Solubility Prediction
Tfus	321.30 ± 1.00	K	NIST

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	[150.20; 205.90]	J/mol×K	[298.00; 343.15]
Cp,solid	150.20	J/mol×K	298.00	NIST
Cp,solid	163.00	J/mol×K	298.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	151.40	J/mol×K	298.15	NIST
Cp,solid	168.20	J/mol×K	303.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	173.70	J/mol×K	308.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	178.70	J/mol×K	313.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	184.30	J/mol×K	318.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	189.90	J/mol×K	323.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	195.20	J/mol×K	328.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	200.00	J/mol×K	333.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	203.50	J/mol×K	338.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	205.90	J/mol×K	343.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
ΔfusH	[17.51; 17.51]	kJ/mol	[321.30; 321.30]
ΔfusH	17.51	kJ/mol	321.30	NIST
ΔfusH	17.51	kJ/mol	321.30	NIST
ΔfusH	17.51	kJ/mol	321.30	NIST
ΔsubH	[124.40; 125.70]	kJ/mol	[403.00; 410.50]
ΔsubH	124.40 ± 1.30	kJ/mol	403.00	NIST
ΔsubH	125.70 ± 3.60	kJ/mol	410.50	NIST
Psub	[6.10e-04; 0.02]	kPa	[426.40; 472.30]
Psub	6.10e-04	kPa	426.40	Thermochemistry of uracil and thymine revisited
Psub	8.60e-04	kPa	430.50	Thermochemistry of uracil and thymine revisited
Psub	1.34e-03	kPa	436.20	Thermochemistry of uracil and thymine revisited
Psub	1.83e-03	kPa	440.50	Thermochemistry of uracil and thymine revisited
Psub	3.14e-03	kPa	447.60	Thermochemistry of uracil and thymine revisited
Psub	3.97e-03	kPa	450.80	Thermochemistry of uracil and thymine revisited
Psub	6.01e-03	kPa	456.50	Thermochemistry of uracil and thymine revisited
Psub	8.13e-03	kPa	460.60	Thermochemistry of uracil and thymine revisited
Psub	0.01	kPa	464.80	Thermochemistry of uracil and thymine revisited
Psub	0.01	kPa	468.90	Thermochemistry of uracil and thymine revisited
Psub	0.02	kPa	472.30	Thermochemistry of uracil and thymine revisited
ρs	1450.00	kg/m3	298.15	Saturation molalities and standard molar enthalpies of solution of cytidine(cr), hypoxanthine(cr), thymidine(cr), thymine(cr), uridine(cr), and xanthine(cr) in H2O(l)

Similar Compounds

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

Mixtures

• 2,4(1H,3H)-Pyrimidinedione, 5-methyl- + Water

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, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Saturation molalities and standard molar enthalpies of solution of cytidine(cr), hypoxanthine(cr), thymidine(cr), thymine(cr), uridine(cr), and xanthine(cr) in H2O(l)
• Thermochemical study of 5-methyluracil, 6-methyluracil, and 5-nitrouracil
• Volumetric studies on nucleic acid bases and nucleosides in aqueous guanidine hydrochloride solutions at T = (288.15 to 318.15) K and at atmospheric pressure
• Thermochemistry of uracil and thymine revisited
• Solvation behavior of some nucleic acid bases and nucleosides in water and in aqueous guanidine hydrochloride solutions: Viscometric, calorimetric and spectroscopic approach
• Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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