- InChI
- InChI=1S/C11H16N2O3/c1-3-5-7-11(6-4-2)8(14)12-10(16)13-9(11)15/h4H,2-3,5-7H2,1H3,(H2,12,13,14,15,16)
- InChI Key
- RRWVWLGUQPLOMY-UHFFFAOYSA-N
- Formula
- C11H16N2O3
- SMILES
- C=CCC1(CCCC)C(=O)NC(=O)NC1=O
- Molecular Weight1
- 224.26
- CAS
- 3146-66-5
- Other Names
-
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-butyl-5-(2-propen-1-yl)-
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-butyl-5-(2-propenyl)-
- 5-Allyl-5-butyl-2,4,6(1H,3H,5H)-pyrimidinetrione
- 5-Allyl-5-n-butylbarbituric acid
- 5-Butyl-5-allylbarbituric acid
- 5-butyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
- Allylbutylbarbituric acid
- Barbituric acid, 5-allyl-5-butyl-
- Barbituric acid, 5-butyl-5-(2-propenyl)
- Idobutal
- n-Butylallylbarbitone
- n-Butylallylbarbituric acid
- 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 | 0.6180 | Relay (1.0) Calculated Property | |
| ΔfG° | -43.81 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -528.38 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.21 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.10 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.51 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.17 | Aq. Solubility Prediction | |
| logPoct/wat | 1.105 | Crippen Calculated Property | |
| McVol | 175.360 | ml/mol | McGowan Calculated Property |
| Pc | 2995.87 | kPa | Joback Calculated Property |
| Inp | [1698.00; 1698.00] |
|
|
| Inp | 1698.00 | NIST | |
| Inp | 1698.00 | NIST | |
| Inp | 1698.00 | NIST | |
| Inp | 1698.00 | NIST | |
| Tboil | 595.89 | K | Relay (1.0) Calculated Property |
| Tc | 833.47 | K | Relay (1.0) Calculated Property |
| Tfus | 402.81 | K | Relay (1.0) Calculated Property |
| Vc | 0.583 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [524.20; 616.91] | J/mol×K | [768.11; 1020.48] |
|
| Cp,gas | 524.20 | J/mol×K | 768.11 | Joback Calculated Property |
| Cp,gas | 541.90 | J/mol×K | 810.17 | Joback Calculated Property |
| Cp,gas | 558.67 | J/mol×K | 852.23 | Joback Calculated Property |
| Cp,gas | 574.55 | J/mol×K | 894.29 | Joback Calculated Property |
| Cp,gas | 589.53 | J/mol×K | 936.36 | Joback Calculated Property |
| Cp,gas | 603.64 | J/mol×K | 978.42 | Joback Calculated Property |
| Cp,gas | 616.91 | J/mol×K | 1020.48 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-Allyl-5-butylbarbituric acid.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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