- InChI
- InChI=1S/C12H20N2O3/c1-6-8(3)12(7-2)9(15)13(4)11(17)14(5)10(12)16/h8H,6-7H2,1-5H3
- InChI Key
- GDYZVNWWINOYGP-UHFFFAOYSA-N
- Formula
- C12H20N2O3
- SMILES
-
CCC(C)C1(CC)C(=O)N(C)C(=O)N(C)
C1=O - Molecular Weight1
- 240.30
- CAS
- 55134-03-7
- Other Names
-
- Secbubarbitone-permethylated
- 1,3-Dimethyl derivative of butabarbital
- Butobarbital-permethylated
- Secbutobarbitone-permethylated
- Butabarbital, 1,3-dimethyl
- NSC 35505
- Secbutabarbital, permethylated
- Butabarbital Me
- 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 | 0.5812 | Relay (1.0) Calculated Property | |
| ΔfG° | -152.17 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -597.90 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 77.83 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.25 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.98 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.479 | Crippen Calculated Property | |
| McVol | 193.750 | ml/mol | McGowan Calculated Property |
| Pc | 2023.51 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1545.00; 1564.00] |
|
|
| Inp | 1557.00 | NIST | |
| Inp | 1564.00 | NIST | |
| Inp | 1545.00 | NIST | |
| Tboil | 548.21 | K | Relay (1.0) Calculated Property |
| Tc | 806.24 | K | Relay (1.0) Calculated Property |
| Tfus | 352.65 | K | Relay (1.0) Calculated Property |
| Vc | 0.677 | 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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