- InChI
- InChI=1S/C11H15BrN2O3/c1-4-6(2)11(5-7(3)12)8(15)13-10(17)14-9(11)16/h6H,3-5H2,1-2H3,(H2,13,14,15,16,17)
- InChI Key
- FWZMBTIUIQUJFF-UHFFFAOYSA-N
- Formula
- C11H15BrN2O3
- SMILES
-
C=C(Br)CC1(C(C)CC)C(=O)NC(=O)N
C1=O - Molecular Weight1
- 303.15
- CAS
- 1142-70-7
- Other Names
-
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-bromo-2-propen-1-yl)-5-(1-methylpropyl)-
- 5-(2'-Bromallyl)-5-(sec-butyl)barbituric acid
- 5-(2'-Bromoallyl)-5-(1'-methyl-n-propyl)barbituric acid
- 5-(2-Bromo-2-propenyl)-5-(1-methylpropyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
- 5-(2-Bromo-2-propenyl)-5-sec-butyl-2,4,6(1H,3H,5H)-pyrimidinetrione
- 5-(2-Bromoallyl)-5-sec-butylbarbituric acid
- 5-(2-bromoallyl)-5-(1-methylpropyl)-1H,3H,5H-pyrimidine-2,4,6-trione
- 5-(2-bromoprop-2-enyl)-5-butan-2-yl-1,3-diazinane-2,4,6-trione
- 5-sec-Butyl-5-(«beta»-bromoallyl)barbituric acid
- 5-sec-Butyl-5-(«beta»-bromoallyl)barbituric acid
- Barbituric acid, 5-(2-bromoallyl)-5-sec-butyl-
- Butallylonal
- Butylalylonal
- Pernocton
- Pernoston
- Sonbutal
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -40.48 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -401.60 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 26.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.07 | kJ/mol | Joback Calculated Property |
| log10WS | [-2.65; -2.65] |
|
|
| log10WS | -2.65 | Aq. Sol... | |
| log10WS | -2.65 | Estimat... | |
| logPoct/wat | 1.684 | Crippen Calculated Property | |
| McVol | 192.860 | ml/mol | McGowan Calculated Property |
| Pc | 3284.05 | kPa | Joback Calculated Property |
| Inp | [1944.00; 1995.00] |
|
|
| Inp | 1969.00 | NIST | |
| Inp | 1980.00 | NIST | |
| Inp | 1944.00 | NIST | |
| Inp | 1944.00 | NIST | |
| Inp | 1975.00 | NIST | |
| Inp | 1995.00 | NIST | |
| Inp | 1969.00 | NIST | |
| Inp | 1975.00 | NIST | |
| Inp | 1944.00 | NIST | |
| Inp | 1995.00 | NIST | |
| Tboil | 833.71 | K | Joback Calculated Property |
| Tc | 1104.10 | K | Joback Calculated Property |
| Tfus | 404.65 | K | Aq. Sol... |
| Vc | 0.716 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [561.98; 650.13] | J/mol×K | [833.71; 1104.10] |
|
| Cp,gas | 561.98 | J/mol×K | 833.71 | Joback Calculated Property |
| Cp,gas | 578.93 | J/mol×K | 878.78 | Joback Calculated Property |
| Cp,gas | 594.93 | J/mol×K | 923.84 | Joback Calculated Property |
| Cp,gas | 610.00 | J/mol×K | 968.91 | Joback Calculated Property |
| Cp,gas | 624.20 | J/mol×K | 1013.97 | Joback Calculated Property |
| Cp,gas | 637.57 | J/mol×K | 1059.04 | Joback Calculated Property |
| Cp,gas | 650.13 | J/mol×K | 1104.10 | Joback Calculated Property |
Similar Compounds
Sources
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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