- 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
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Psub : Sublimation pressure (kPa).
- ρs : Solid Density (kg/m3).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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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. Sol... | |
| log10WS | -1.51 | Estimat... | |
| logPoct/wat | -1.592 | Crippen Calculated Property | |
| McVol | 89.250 | ml/mol | McGowan Calculated Property |
| Tfus | [321.30; 589.53] | K |
|
| Tfus | 589.53 | K | Aq. Sol... |
| Tfus | 321.30 ± 1.00 | K | NIST |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | [150.20; 256.10] | J/mol×K | [298.00; 343.15] |
|
|
T(K) Solid phase heat capacity (J/mol×K) 140 160 180 200 220 240 260 300 320 340 | ||||
| Cp,solid | 150.20 | J/mol×K | 298.00 | NIST |
| Cp,solid | 156.90 | J/mol×K | 298.15 | Heat Ca... |
| Cp,solid | 151.40 | J/mol×K | 298.15 | NIST |
| Cp,solid | 167.20 | J/mol×K | 303.15 | Heat Ca... |
| Cp,solid | 179.60 | J/mol×K | 308.15 | Heat Ca... |
| Cp,solid | 190.90 | J/mol×K | 313.15 | Heat Ca... |
| Cp,solid | 200.50 | J/mol×K | 318.15 | Heat Ca... |
| Cp,solid | 211.10 | J/mol×K | 323.15 | Heat Ca... |
| Cp,solid | 223.00 | J/mol×K | 328.15 | Heat Ca... |
| Cp,solid | 235.00 | J/mol×K | 333.15 | Heat Ca... |
| Cp,solid | 245.90 | J/mol×K | 338.15 | Heat Ca... |
| Cp,solid | 256.10 | J/mol×K | 343.15 | Heat Ca... |
| 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] |
|
|
T(K) Sublimation pressure (kPa) 0 5.00e-3 0.01 0.02 440 460 | ||||
| Psub | 6.10e-04 | kPa | 426.40 | Thermoc... |
| Psub | 8.60e-04 | kPa | 430.50 | Thermoc... |
| Psub | 1.34e-03 | kPa | 436.20 | Thermoc... |
| Psub | 1.83e-03 | kPa | 440.50 | Thermoc... |
| Psub | 3.14e-03 | kPa | 447.60 | Thermoc... |
| Psub | 3.97e-03 | kPa | 450.80 | Thermoc... |
| Psub | 6.01e-03 | kPa | 456.50 | Thermoc... |
| Psub | 8.13e-03 | kPa | 460.60 | Thermoc... |
| Psub | 0.01 | kPa | 464.80 | Thermoc... |
| Psub | 0.01 | kPa | 468.90 | Thermoc... |
| Psub | 0.02 | kPa | 472.30 | Thermoc... |
| ρs | 1450.00 | kg/m3 | 298.15 | Saturat... |
Similar Compounds
Find more compounds similar to Thymine.
Mixtures
Sources
- 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
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.