- InChI
- InChI=1S/C10H13BrN2O3/c1-5(2)10(4-6(3)11)7(14)12-9(16)13-8(10)15/h5H,3-4H2,1-2H3,(H2,12,13,14,15,16)
- InChI Key
- KTGWBBOJAGDSHN-UHFFFAOYSA-N
- Formula
- C10H13BrN2O3
- SMILES
-
C=C(Br)CC1(C(C)C)C(=O)NC(=O)NC
1=O - Molecular Weight1
- 289.13
- CAS
- 545-93-7
- Other Names
-
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-bromo-2-propenyl)-5-(1-methylethyl)-
- Barbituric acid, 5-(2-bromoallyl)-5-isopropyl-
- 5-(2'-Bromallyl)-5-isopropylbarbituric acid
- Bromoaprobarbital
- 5-(2-Bromo-2-propenyl)-5-(1-methylethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
- Ibomal
- 5-Isopropyl-5-bromallylbarbituric acid
- 5-Isopropyl-5-(2-bromoallyl)barbituate
- Kwietal
- Noctal
- Noctenal
- Nostal
- Nostral
- Propaldon
- Quietal
- Quietalum
- 5-(2-Bromoallyl)-5-isopropylbarbituric acid
- 5-Isopropyl-5-bromoallylbarbituric acid
- 5-Isopropyl-5-(2-bromoallyl)barbiturate
- 5-(«beta»-Bromoallyl)-5-isopropylbarbituric acid
- 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° | -48.90 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -380.96 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 24.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.85 | kJ/mol | Joback Calculated Property |
| log10WS | -2.88 | Crippen Calculated Property | |
| logPoct/wat | 1.293 | Crippen Calculated Property | |
| McVol | 178.770 | ml/mol | McGowan Calculated Property |
| Pc | 3677.55 | kPa | Joback Calculated Property |
| Inp | [1866.00; 1890.00] |
|
|
| Inp | 1866.00 | NIST | |
| Inp | 1890.00 | NIST | |
| Inp | 1875.00 | NIST | |
| Inp | 1883.00 | NIST | |
| Inp | 1875.00 | NIST | |
| Inp | 1883.00 | NIST | |
| Inp | 1866.00 | NIST | |
| Tboil | 810.83 | K | Joback Calculated Property |
| Tc | 1087.84 | K | Joback Calculated Property |
| Tfus | 677.54 | K | Joback Calculated Property |
| Vc | 0.659 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [506.29; 592.31] | J/mol×K | [810.83; 1087.84] |
|
| Cp,gas | 506.29 | J/mol×K | 810.83 | Joback Calculated Property |
| Cp,gas | 522.82 | J/mol×K | 857.00 | Joback Calculated Property |
| Cp,gas | 538.42 | J/mol×K | 903.17 | Joback Calculated Property |
| Cp,gas | 553.14 | J/mol×K | 949.34 | Joback Calculated Property |
| Cp,gas | 567.00 | J/mol×K | 995.50 | Joback Calculated Property |
| Cp,gas | 580.04 | J/mol×K | 1041.67 | Joback Calculated Property |
| Cp,gas | 592.31 | J/mol×K | 1087.84 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Propallylonal.
Sources
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