- InChI
- InChI=1S/C14H20N2O3/c1-3-14(10-8-6-4-5-7-9-10)11(17)15-13(19)16(2)12(14)18/h8H,3-7,9H2,1-2H3,(H,15,17,19)
- InChI Key
- JCJMPACNJDLUCC-UHFFFAOYSA-N
- Formula
- C14H20N2O3
- SMILES
-
CCC1(C2=CCCCCC2)C(=O)NC(=O)N(C
)C1=O - Molecular Weight1
- 264.32
- 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 | 0.5437 | Relay (1.0) Calculated Property | |
| ΔfG° | -85.89 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -538.07 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 90.70 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.63 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.12 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.981 | Crippen Calculated Property | |
| McVol | 206.770 | ml/mol | McGowan Calculated Property |
| Pc | 1904.47 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1830.00; 1830.00] |
|
|
| Inp | 1830.00 | NIST | |
| Inp | 1830.00 | NIST | |
| Tboil | 614.63 | K | Relay (1.0) Calculated Property |
| Tc | 891.33 | K | Relay (1.0) Calculated Property |
| Tfus | 435.39 | K | Relay (1.0) Calculated Property |
| Vc | 0.706 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Heptabarbital monomethylated.
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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