- InChI
- InChI=1S/C6H8N2O2/c1-7-4-3-5(9)8(2)6(7)10/h3-4H,1-2H3
- InChI Key
- JSDBKAHWADVXFU-UHFFFAOYSA-N
- Formula
- C6H8N2O2
- SMILES
- Cn1ccc(=O)n(C)c1=O
- Molecular Weight1
- 140.14
- CAS
- 874-14-6
- Other Names
-
- 1,3-dimethyl-2,4-(1H,3H)-pyrimidinedione
- 1,3-dimethyluracil
- 2,4-Dihydroxy-1,3-dimethylpyrimidine
- N,N'-Dimethyluracil
- N1,N3-Dimethyluracil
- Uracil, 1,3-dimethyl-
- 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°solid : Solid 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).
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- ΔsubS : Entropy of sublimation at a given temperature (J/mol×K).
- 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 |
|---|---|---|---|
| ΔcH°solid | -3093.87 ± 0.29 | kJ/mol | NIST |
| EA | 0.04 ± 0.10 | eV | NIST |
| ΔfH°gas | -313.60 ± 1.50 | kJ/mol | NIST |
| ΔfH°solid | -410.50 ± 0.90 | kJ/mol | NIST |
| ΔsubH° | [92.00; 96.90] | kJ/mol |
|
| ΔsubH° | 96.90 ± 1.20 | kJ/mol | NIST |
| ΔsubH° | 96.40 ± 1.40 | kJ/mol | NIST |
| ΔsubH° | 92.00 | kJ/mol | NIST |
| ΔvapH° | 71.00 ± 3.00 | kJ/mol | NIST |
| IE | [8.80; 9.00] | eV |
|
| IE | 8.80 ± 0.10 | eV | NIST |
| IE | 9.00 | eV | NIST |
| log10WS | -2.89 | Crippen Calculated Property | |
| logPoct/wat | -0.916 | Crippen Calculated Property | |
| McVol | 103.340 | ml/mol | McGowan Calculated Property |
| Tfus | 392.50 ± 0.50 | K | NIST |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | [170.00; 206.80] | J/mol×K | [298.15; 343.15] |
|
|
T(K) Solid phase heat capacity (J/mol×K) 170 180 190 200 210 300 320 340 | ||||
| Cp,solid | 182.50 | J/mol×K | 298.15 | Heat Ca... |
| Cp,solid | 170.00 | J/mol×K | 298.15 | NIST |
| Cp,solid | 185.40 | J/mol×K | 303.15 | Heat Ca... |
| Cp,solid | 188.70 | J/mol×K | 308.15 | Heat Ca... |
| Cp,solid | 191.20 | J/mol×K | 313.15 | Heat Ca... |
| Cp,solid | 193.80 | J/mol×K | 318.15 | Heat Ca... |
| Cp,solid | 196.40 | J/mol×K | 323.15 | Heat Ca... |
| Cp,solid | 199.10 | J/mol×K | 328.15 | Heat Ca... |
| Cp,solid | 201.00 | J/mol×K | 333.15 | Heat Ca... |
| Cp,solid | 203.30 | J/mol×K | 338.15 | Heat Ca... |
| Cp,solid | 206.80 | J/mol×K | 343.15 | Heat Ca... |
| ΔfusH | [14.60; 23.10] | kJ/mol | [392.50; 398.00] |
|
| ΔfusH | 23.10 | kJ/mol | 392.50 | NIST |
| ΔfusH | 14.60 | kJ/mol | 398.00 | NIST |
| ΔfusH | 14.60 | kJ/mol | 398.00 | NIST |
| ΔsubH | [46.00; 115.80] | kJ/mol | [298.15; 427.00] |
|
|
T(K) Enthalpy of sublimation at a given temperature (kJ/mol) 40 60 80 100 120 300 350 400 | ||||
| ΔsubH | 96.90 | kJ/mol | 298.15 | NIST |
| ΔsubH | 101.70 ± 2.10 | kJ/mol | 338.00 | NIST |
| ΔsubH | 115.80 ± 3.00 | kJ/mol | 339.00 | NIST |
| ΔsubH | 92.00 | kJ/mol | 357.00 | NIST |
| ΔsubH | 46.00 ± 4.20 | kJ/mol | 427.00 | NIST |
| Psub | [1.09e-05; 0.02] | kPa | [293.30; 360.50] |
|
|
T(K) Sublimation pressure (kPa) 0 2.00e-3 4.00e-3 6.00e-3 8.00e-3 0.01 0.01 0.01 0.02 300 320 340 360 | ||||
| Psub | 1.09e-05 | kPa | 293.30 | Sublima... |
| Psub | 2.17e-05 | kPa | 298.30 | Sublima... |
| Psub | 3.65e-05 | kPa | 302.20 | Sublima... |
| Psub | 6.46e-05 | kPa | 306.60 | Sublima... |
| Psub | 7.73e-05 | kPa | 308.20 | Sublima... |
| Psub | 1.24e-04 | kPa | 312.10 | Sublima... |
| Psub | 1.76e-04 | kPa | 315.00 | Sublima... |
| Psub | 2.47e-04 | kPa | 318.00 | Sublima... |
| Psub | 3.95e-04 | kPa | 321.90 | Sublima... |
| Psub | 5.27e-04 | kPa | 324.80 | Sublima... |
| Psub | 7.41e-04 | kPa | 327.80 | Sublima... |
| Psub | 1.09e-03 | kPa | 331.80 | Sublima... |
| Psub | 1.42e-03 | kPa | 334.90 | Sublima... |
| Psub | 1.32e-03 | kPa | 335.10 | Sublima... |
| Psub | 1.99e-03 | kPa | 337.60 | Sublima... |
| Psub | 1.86e-03 | kPa | 338.00 | Sublima... |
| Psub | 2.64e-03 | kPa | 341.90 | Sublima... |
| Psub | 3.60e-03 | kPa | 344.90 | Sublima... |
| Psub | 4.90e-03 | kPa | 347.80 | Sublima... |
| Psub | 6.69e-03 | kPa | 351.70 | Sublima... |
| Psub | 9.03e-03 | kPa | 354.70 | Sublima... |
| Psub | 0.01 | kPa | 357.70 | Sublima... |
| Psub | 0.02 | kPa | 360.50 | Sublima... |
| ΔfusS | 58.90 | J/mol×K | 392.50 | NIST |
| ΔsubS | 325.00 | J/mol×K | 298.15 | NIST |
Similar Compounds
Find more compounds similar to 2,4(1H,3H)-Pyrimidinedione, 1,3-dimethyl-.
Sources
- Crippen Method
- Crippen Method
- Heat Capacities of Uracil, Thymine, and Its Alkylated, Cyclooligomethylenated, and Halogenated Derivatives by Differential Calorimetry
- Sublimation Enthalpies of 5-Haloderivatives of 1,3- Dimethyluracil
- McGowan Method
- NIST Webbook
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