- InChI
- InChI=1S/C12H16N2O3/c1-5-7-12(8-6-2)9(15)13(3)11(17)14(4)10(12)16/h5-6H,1-2,7-8H2,3-4H3
- InChI Key
- MCTNRBUJWLUDJG-UHFFFAOYSA-N
- Formula
- C12H16N2O3
- SMILES
-
C=CCC1(CC=C)C(=O)N(C)C(=O)N(C)
C1=O - Molecular Weight1
- 236.27
- CAS
- 722-97-4
- Other Names
-
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl-5,5-di-2-propenyl-
- Dimethylallobarbital
- N,N-Dimethylallobarbitone
- 5,5-Diallyl-1,3-dimethylbarbituric acid
- Dimethyldial
- 1,3-Dimethyl derivative of allobarbitol
- Dimethylallobarbitone
- Allobarbitone-permethylated
- 5,5-Diallyl-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
- Allobarbital permethylated
- NSC 125779
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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 | 0.5310 | Relay (1.0) Calculated Property | |
| ΔfG° | -12.92 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -398.41 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 74.94 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.24 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.73 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.175 | Crippen Calculated Property | |
| McVol | 185.150 | ml/mol | McGowan Calculated Property |
| Pc | 2245.37 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1483.00; 1499.00] |
|
|
| Inp | 1483.00 | NIST | |
| Inp | 1483.00 | NIST | |
| Inp | 1483.00 | NIST | |
| Inp | 1499.00 | NIST | |
| Inp | 1491.00 | NIST | |
| Inp | 1483.00 | NIST | |
| Inp | 1491.00 | NIST | |
| Tboil | 576.77 | K | Relay (1.0) Calculated Property |
| Tc | 803.95 | K | Relay (1.0) Calculated Property |
| Tfus | 343.63 | K | Relay (1.0) Calculated Property |
| Vc | 0.623 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Barbituric acid, 5,5-diallyl-1,3-dimethyl-.
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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