- InChI
- InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
- InChI Key
- LQLQRFGHAALLLE-UHFFFAOYSA-N
- Formula
- C4H3BrN2O2
- SMILES
- O=c1[nH]cc(Br)c(=O)[nH]1
- Molecular Weight1
- 190.98
- CAS
- 51-20-7
- Other Names
-
- Uracil, 5-bromo-
- Bromouracil
- 5-Bromouracil
- 5-Bromo-2,4-dihydroxypyrimidine
- 2,4-Pyrimidinedione, 1,2,3,4-tetrahydro-5-bromo
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (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).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5194 | Relay (... Calculated Property | |
| ΔfG° | -102.36 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -226.16 | kJ/mol | Relay (... Calculated Property |
| ΔsubH° | 151.40 ± 2.50 | kJ/mol | NIST |
| ΔvapH° | 103.37 | kJ/mol | Relay (... Calculated Property |
| IE | 9.34 | eV | Relay (... Calculated Property |
| log10WS | -1.10 | Relay (... Calculated Property | |
| logPoct/wat | -1.138 | Crippen Calculated Property | |
| McVol | 92.660 | ml/mol | McGowan Calculated Property |
| Pc | 5917.57 | kPa | Relay (... Calculated Property ⚠️ |
| Tboil | 581.22 | K | Relay (... Calculated Property |
| Tc | 839.34 | K | Relay (... Calculated Property |
| Tfus | 498.09 | K | Relay (... Calculated Property |
| Vc | 0.320 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔsubH | 148.10 | kJ/mol | 409.50 | NIST |
Similar Compounds
Find more compounds similar to 2,4(1H,3H)-Pyrimidinedione, 5-bromo-.
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
- McGowan Method
- NIST Webbook
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