- InChI
- InChI=1S/C12H18N2O3/c1-5-6-12(7-11(2,3)4)8(15)13-10(17)14-9(12)16/h5H,1,6-7H2,2-4H3,(H2,13,14,15,16,17)
- InChI Key
- YHKPTICJRUESOY-UHFFFAOYSA-N
- Formula
- C12H18N2O3
- SMILES
-
C=CCC1(CC(C)(C)C)C(=O)NC(=O)NC
1=O - Molecular Weight1
- 238.28
- CAS
- 561-83-1
- Other Names
-
- Nealbarbital
- 5-Allyl-5-neopentylbarbituric acid
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2,2-dimethylpropyl)-5-(2-propenyl)-
- Allylneopentylbarbituric acid
- Censedal
- Nealbarbitone
- Nepental
- Nevental
- 5-Neopentyl-5-allylbarbituric acid
- 5055
- 5-(2,2-Dimethylpropyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
- Neallymal
- 5-Allyl-5-(2,2-dimethylpropyl)barbituric 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° | -32.55 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -442.25 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 21.39 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.88 | kJ/mol | Joback Calculated Property |
| log10WS | -2.79 | Crippen Calculated Property | |
| logPoct/wat | 1.351 | Crippen Calculated Property | |
| McVol | 189.450 | ml/mol | McGowan Calculated Property |
| Pc | 2758.46 | kPa | Joback Calculated Property |
| Inp | [1720.00; 1720.00] |
|
|
| Inp | 1720.00 | NIST | |
| Inp | 1720.00 | NIST | |
| Tboil | 787.76 | K | Joback Calculated Property |
| Tc | 1048.64 | K | Joback Calculated Property |
| Tfus | 671.66 | K | Joback Calculated Property |
| Vc | 0.704 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [581.76; 679.41] | J/mol×K | [787.76; 1048.64] |
|
| Cp,gas | 581.76 | J/mol×K | 787.76 | Joback Calculated Property |
| Cp,gas | 600.44 | J/mol×K | 831.24 | Joback Calculated Property |
| Cp,gas | 618.07 | J/mol×K | 874.72 | Joback Calculated Property |
| Cp,gas | 634.73 | J/mol×K | 918.20 | Joback Calculated Property |
| Cp,gas | 650.46 | J/mol×K | 961.68 | Joback Calculated Property |
| Cp,gas | 665.33 | J/mol×K | 1005.16 | Joback Calculated Property |
| Cp,gas | 679.41 | J/mol×K | 1048.64 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Barbituric acid, 5-allyl-5-neopentyl-.
Sources
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