- InChI
- InChI=1S/C10H13BrN2O3/c1-3-4-10(5-6(2)11)7(14)12-9(16)13-8(10)15/h2-5H2,1H3,(H2,12,13,14,15,16)
- InChI Key
- ISWRUGBQYRDOGS-UHFFFAOYSA-N
- Formula
- C10H13BrN2O3
- SMILES
-
C=C(Br)CC1(CCC)C(=O)NC(=O)NC1=
O - Molecular Weight1
- 289.13
- CAS
- 91062-54-3
- Other Names
-
- 5-(2-Bromoallyl)-5-propylbarbituric acid
- 5-(n-Propyl)-5-(2-bromoallyl)barbituric acid
- 5-(2-Bromo-2-propenyl)-5-propyl-hexahydropyrimidin-2,4,6-trione
- Brallobarbital, dihydro-
- Brallobarbital M (dihydro)
- 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 | 0.6348 | Relay (1.0) Calculated Property | |
| ΔfG° | -46.46 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -494.72 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.60 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 88.52 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.48 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.92 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.438 | Crippen Calculated Property | |
| McVol | 178.770 | ml/mol | McGowan Calculated Property |
| Pc | 3642.13 | kPa | Joback Calculated Property |
| Inp | 1970.00 | NIST | |
| Tboil | 586.42 | K | Relay (1.0) Calculated Property |
| Tc | 860.46 | K | Relay (1.0) Calculated Property |
| Tfus | 426.72 | K | Relay (1.0) Calculated Property |
| Vc | 0.576 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [505.71; 590.68] | J/mol×K | [811.27; 1082.84] | 
|
| Cp,gas | 505.71 | J/mol×K | 811.27 | Joback Calculated Property |
| Cp,gas | 521.93 | J/mol×K | 856.53 | Joback Calculated Property |
| Cp,gas | 537.28 | J/mol×K | 901.79 | Joback Calculated Property |
| Cp,gas | 551.80 | J/mol×K | 947.05 | Joback Calculated Property |
| Cp,gas | 565.51 | J/mol×K | 992.32 | Joback Calculated Property |
| Cp,gas | 578.46 | J/mol×K | 1037.58 | Joback Calculated Property |
| Cp,gas | 590.68 | J/mol×K | 1082.84 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Barbituric acid, 5-(2-bromoallyl)-5-propyl-.
Sources
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