Chemical Properties of Thymine (CAS 65-71-4)

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

CAS

65-71-4

Other Names

• 1-methyl-2,4(1H,3H)-pyrimidinedione
• 1-methyluracil
• 2,4(1H,3H)-Pyrimidinedione, 5-methyl-
• 2,4(1H,3H)-pyrimidinedione, 1-methyl-
• 2,4-Dihydroxy-5-methylpyrimidine
• 5-Methyl-2,4(1H,3H)-pyrimidinedione
• 5-Methyl-2,4-dioxypyrimidine
• 5-Methyluracil
• 5-methyl-2,4-dihydroxypyrimidine
• 5-methylpyrimidine-2,4(1H,3H)-dione
• N1-methyluracil
• Thymin

• ω : Acentric Factor.
• 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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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_c : Critical Pressure (kPa).
• P_sub : Sublimation pressure (kPa).
• ρ_s : Solid Density (kg/m³).
• 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	0.5170		Relay (1.0) Calculated Property
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
ΔfG°	-84.53	kJ/mol	Relay (1.0-beta) Calculated Property
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
Pc	5706.75	kPa	Relay (1.0-beta) Calculated Property
Tboil	569.26	K	Relay (1.0) Calculated Property
Tc	785.87	K	Relay (1.0) Calculated Property
Tfus	[321.30; 589.53]	K
Tfus	589.53	K	Aq. Solubility Prediction
Tfus	321.30 ± 1.00	K	NIST
Vc	0.312	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	[150.20; 256.10]	J/mol×K	[298.00; 343.15]
Cp,solid	150.20	J/mol×K	298.00	NIST
Cp,solid	156.90	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	167.20	J/mol×K	303.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	179.60	J/mol×K	308.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	190.90	J/mol×K	313.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	200.50	J/mol×K	318.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	211.10	J/mol×K	323.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	223.00	J/mol×K	328.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	235.00	J/mol×K	333.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	245.90	J/mol×K	338.15	Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
Cp,solid	256.10	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 Thymine.

Mixtures

• Thymine + Water

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
• 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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