- InChI
- InChI=1S/C21H36N2O3/c1-6-10-13-17(5)21(14-9-4)18(24)22(15-11-7-2)20(26)23(19(21)25)16-12-8-3/h9,17H,4,6-8,10-16H2,1-3,5H3
- InChI Key
- FMRLVZYGTGAVCZ-UHFFFAOYSA-N
- Formula
- C21H36N2O3
- SMILES
-
C=CCC1(C(C)CCCC)C(=O)N(CCCC)C(
=O)N(CCCC)C1=O - Molecular Weight1
- 364.52
- Other Names
-
- Secobarbital perbutylated
- 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 | 0.8448 | Relay (... Calculated Property | |
| ΔfG° | -42.72 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -661.87 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 92.98 | kJ/mol | Relay (... Calculated Property |
| IE | 8.91 | eV | Relay (... Calculated Property |
| log10WS | -4.52 | Relay (... Calculated Property | |
| logPoct/wat | 4.766 | Crippen Calculated Property | |
| McVol | 316.260 | ml/mol | McGowan Calculated Property |
| Pc | 992.59 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2052.00; 2060.00] |
|
|
| Inp | 2052.00 | NIST | |
| Inp | 2056.00 | NIST | |
| Inp | 2059.00 | NIST | |
| Inp | 2060.00 | NIST | |
| Tboil | 648.74 | K | Relay (... Calculated Property |
| Tc | 870.58 | K | Relay (... Calculated Property |
| Tfus | 310.23 | K | Relay (... Calculated Property |
| Vc | 1.104 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Secobarbital, 1,3-dibutyl.
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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