- InChI
- InChI=1S/C10H11BrN2O3/c1-3-4-10(5-6(2)11)7(14)12-9(16)13-8(10)15/h3H,1-2,4-5H2,(H2,12,13,14,15,16)
- InChI Key
- DYODAJAEQDVYFX-UHFFFAOYSA-N
- Formula
- C10H11BrN2O3
- SMILES
-
C=CCC1(CC(=C)Br)C(=O)NC(=O)NC1
=O - Molecular Weight1
- 287.11
- CAS
- 561-86-4
- Other Names
-
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-bromo-2-propenyl)-5-(2-propenyl)-
- Barbituric acid, 5-allyl-5-(2-bromoallyl)-
- Allylbromoallylbarbituric acid
- U. C. B. 5033
- Ucedorm
- Vesperone
- 5-(2'-Bromallyl)-5-allylbarbituric acid
- 5-Allyl-5-(2-bromoallyl)barbituric acid
- Brallobarbitone
- 5-Allyl-5-(2-bromoallyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-bromo-2-propen-1-yl)-5-(2-propen-1-yl)-
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (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).
- Inp : Non-polar retention indices.
- 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 | 0.5891 | Relay (1.0) Calculated Property | |
| ΔfG° | 41.38 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -401.84 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.32 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 89.31 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.46 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.53 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.214 | Crippen Calculated Property | |
| McVol | 174.470 | ml/mol | McGowan Calculated Property |
| Pc | 3834.03 | kPa | Joback Calculated Property |
| Inp | [1828.00; 1865.00] |
|
|
| Inp | 1842.00 | NIST | |
| Inp | 1865.00 | NIST | |
| Inp | 1850.00 | NIST | |
| Inp | 1828.00 | NIST | |
| Inp | 1828.00 | NIST | |
| Inp | 1858.00 | NIST | |
| Inp | 1842.00 | NIST | |
| Tboil | 597.08 | K | Relay (1.0) Calculated Property |
| Tc | 864.53 | K | Relay (1.0) Calculated Property |
| Tfus | 413.90 | K | Relay (1.0) Calculated Property |
| Vc | 0.540 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [479.54; 561.83] | J/mol×K | [807.95; 1085.15] |
|
| Cp,gas | 479.54 | J/mol×K | 807.95 | Joback Calculated Property |
| Cp,gas | 495.15 | J/mol×K | 854.15 | Joback Calculated Property |
| Cp,gas | 509.93 | J/mol×K | 900.35 | Joback Calculated Property |
| Cp,gas | 523.94 | J/mol×K | 946.55 | Joback Calculated Property |
| Cp,gas | 537.23 | J/mol×K | 992.75 | Joback Calculated Property |
| Cp,gas | 549.84 | J/mol×K | 1038.95 | Joback Calculated Property |
| Cp,gas | 561.83 | J/mol×K | 1085.15 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Brallobarbital.
Sources
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