- InChI
- InChI=1S/C13H22N2O3/c1-6-8-9(3)13(7-2)10(16)14(4)12(18)15(5)11(13)17/h9H,6-8H2,1-5H3
- InChI Key
- VZZFPHAKJNPXQY-UHFFFAOYSA-N
- Formula
- C13H22N2O3
- SMILES
-
CCCC(C)C1(CC)C(=O)N(C)C(=O)N(C
)C1=O - Molecular Weight1
- 254.33
- CAS
- 28239-47-6
- Other Names
-
- Barbituric acid, 5-ethyl-1,3-dimethyl-5-(1-methylbutyl)-
- Dimethylpentobarbital
- N,N'-Dimethylpentobarbital
- Barbituric acid, 1,3-dimethyl-5-ethyl-5-(1-methylbutyl)-
- 1,3-Dimethyl-5-ethyl-5-(1-methylbutyl)barbituric acid
- 1,3-Dimethylpentobarbital
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-1,3-dimethyl-5-(1-methylbuthyl)-
- Pentobarbitone-permethylated
- 1,3-Dimethyl derivative of pentobarbital
- 5-Ethyl-1,3-dimethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
- Pentobarbital, 1,3-dimethyl
- Pentobarbital permethylated
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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 | 0.6105 | Relay (1.0) Calculated Property | |
| ΔfG° | -144.27 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -610.69 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 80.95 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.29 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.35 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.869 | Crippen Calculated Property | |
| McVol | 207.840 | ml/mol | McGowan Calculated Property |
| Pc | 1845.71 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1618.00; 1664.00] |
|
|
| Inp | 1664.00 | NIST | |
| Inp | 1632.00 | NIST | |
| Inp | 1618.00 | NIST | |
| Inp | 1664.00 | NIST | |
| Inp | 1632.00 | NIST | |
| Tboil | 556.43 | K | Relay (1.0) Calculated Property |
| Tc | 809.77 | K | Relay (1.0) Calculated Property |
| Tfus | 332.85 | K | Relay (1.0) Calculated Property |
| Vc | 0.729 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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