- InChI
- InChI=1S/C12H18N2O3/c1-7(2)5-6-12(8(3)4)9(15)13-11(17)14-10(12)16/h5,8H,6H2,1-4H3,(H2,13,14,15,16,17)
- InChI Key
- ZCDHRBAYNFWZBH-UHFFFAOYSA-N
- Formula
- C12H18N2O3
- SMILES
-
CC(C)=CCC1(C(C)C)C(=O)NC(=O)NC
1=O - Molecular Weight1
- 238.29
- 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 | 0.5791 | Relay (1.0) Calculated Property | |
| ΔfG° | -54.00 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -572.50 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 90.88 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.99 | eV | Relay (1.0) Calculated Property |
| log10WS | [-2.59; -2.59] |
|
|
| log10WS | -2.59 | Aq. Solubility Prediction | |
| log10WS | -2.59 | Estimated Solubility | |
| logPoct/wat | 1.351 | Crippen Calculated Property | |
| McVol | 189.450 | ml/mol | McGowan Calculated Property |
| Pc | 2770.08 | kPa | Joback Calculated Property |
| Tboil | 569.37 | K | Relay (1.0) Calculated Property |
| Tc | 833.23 | K | Relay (1.0) Calculated Property |
| Tfus | 442.34 | K | Relay (1.0) Calculated Property |
| Vc | 0.627 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [580.79; 679.65] | J/mol×K | [797.91; 1058.37] |
|
| Cp,gas | 580.79 | J/mol×K | 797.91 | Joback Calculated Property |
| Cp,gas | 599.67 | J/mol×K | 841.32 | Joback Calculated Property |
| Cp,gas | 617.53 | J/mol×K | 884.73 | Joback Calculated Property |
| Cp,gas | 634.41 | J/mol×K | 928.14 | Joback Calculated Property |
| Cp,gas | 650.37 | J/mol×K | 971.55 | Joback Calculated Property |
| Cp,gas | 665.43 | J/mol×K | 1014.96 | Joback Calculated Property |
| Cp,gas | 679.65 | J/mol×K | 1058.37 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-(3-Methyl-2-butenyl)-5-isoPrbarbital.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
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