- InChI
- InChI=1S/C9H12N2O3/c1-3-5-9(4-2)6(12)10-8(14)11-7(9)13/h3H,1,4-5H2,2H3,(H2,10,11,12,13,14)
- InChI Key
- QPADNTZLUBYNEN-UHFFFAOYSA-N
- Formula
- C9H12N2O3
- SMILES
- C=CCC1(CC)C(=O)NC(=O)NC1=O
- Molecular Weight1
- 196.20
- CAS
- 2373-84-4
- Other Names
-
- 5-Allyl-5-ethylbarbituric acid
- 5-allyl-5-ethylbarbital
- Aethallymal
- Barbituric acid, 5-allyl-5-ethyl-
- 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).
- 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 | 0.5498 | Relay (1.0) Calculated Property | |
| ΔfG° | -60.65 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -485.30 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.03 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 84.12 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.50 | eV | Relay (1.0) Calculated Property |
| log10WS | [-1.61; -1.61] |
|
|
| log10WS | -1.61 | Aq. Solubility Prediction | |
| log10WS | -1.61 | Estimated Solubility | |
| log10WS | -1.61 | Rytting (2005) | |
| logPoct/wat | 0.325 | Crippen Calculated Property | |
| McVol | 147.180 | ml/mol | McGowan Calculated Property |
| Pc | 3740.80 | kPa | Joback Calculated Property |
| Inp | [1532.00; 1555.00] |
|
|
| Inp | 1532.00 | NIST | |
| Inp | 1555.00 | NIST | |
| Inp | 1555.00 | NIST | |
| Tboil | 581.44 | K | Relay (1.0) Calculated Property |
| Tc | 815.91 | K | Relay (1.0) Calculated Property |
| Tfus | 429.90 | K | Relay (1.0) Calculated Property |
| Vc | 0.480 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [416.24; 503.71] | J/mol×K | [722.35; 986.65] |
|
| Cp,gas | 416.24 | J/mol×K | 722.35 | Joback Calculated Property |
| Cp,gas | 432.85 | J/mol×K | 766.40 | Joback Calculated Property |
| Cp,gas | 448.64 | J/mol×K | 810.45 | Joback Calculated Property |
| Cp,gas | 463.61 | J/mol×K | 854.50 | Joback Calculated Property |
| Cp,gas | 477.77 | J/mol×K | 898.55 | Joback Calculated Property |
| Cp,gas | 491.14 | J/mol×K | 942.60 | Joback Calculated Property |
| Cp,gas | 503.71 | J/mol×K | 986.65 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(2-propenyl)-.
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
- NIST Webbook
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