- InChI
- InChI=1S/C8H10N2O3/c1-3-4-8(2)5(11)9-7(13)10-6(8)12/h3H,1,4H2,2H3,(H2,9,10,11,12,13)
- InChI Key
- WMSQREUDUHHDDC-UHFFFAOYSA-N
- Formula
- C8H10N2O3
- SMILES
- C=CCC1(C)C(=O)NC(=O)NC1=O
- Molecular Weight1
- 182.18
- Other Names
-
- 5-allyl-5-methylbarbital
- 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).
- 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 | 0.5254 | Relay (1.0) Calculated Property | |
| ΔfG° | -69.07 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -483.64 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.44 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.50 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.52 | eV | Relay (1.0) Calculated Property |
| log10WS | [-1.16; -1.16] |
|
|
| log10WS | -1.16 | Aq. Solubility Prediction | |
| log10WS | -1.16 | Estimated Solubility | |
| log10WS | -1.16 | Rytting (2005) | |
| logPoct/wat | -0.065 | Crippen Calculated Property | |
| McVol | 133.090 | ml/mol | McGowan Calculated Property |
| Pc | 4222.04 | kPa | Joback Calculated Property |
| Tboil | 566.73 | K | Relay (1.0) Calculated Property |
| Tc | 803.70 | K | Relay (1.0) Calculated Property |
| Tfus | 434.67 | K | Relay (1.0) Calculated Property |
| Vc | 0.443 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [364.29; 448.25] | J/mol×K | [699.47; 970.45] |
|
| Cp,gas | 364.29 | J/mol×K | 699.47 | Joback Calculated Property |
| Cp,gas | 380.17 | J/mol×K | 744.63 | Joback Calculated Property |
| Cp,gas | 395.29 | J/mol×K | 789.80 | Joback Calculated Property |
| Cp,gas | 409.65 | J/mol×K | 834.96 | Joback Calculated Property |
| Cp,gas | 423.27 | J/mol×K | 880.12 | Joback Calculated Property |
| Cp,gas | 436.14 | J/mol×K | 925.29 | Joback Calculated Property |
| Cp,gas | 448.25 | J/mol×K | 970.45 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-allyl-5-methyl-barbituric acid.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- Aqueous and cosolvent solubility data for drug-like organic compounds
- McGowan Method
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