- InChI
- InChI=1S/C13H19BrN2O3/c1-6-8(2)13(7-9(3)14)10(17)15(4)12(19)16(5)11(13)18/h8H,3,6-7H2,1-2,4-5H3
- InChI Key
- GOCNAOAYIZROIY-UHFFFAOYSA-N
- Formula
- C13H19BrN2O3
- SMILES
-
C=C(Br)CC1(C(C)CC)C(=O)N(C)C(=
O)N(C)C1=O - Molecular Weight1
- 331.21
- 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 | 0.6070 | Relay (1.0) Calculated Property | |
| ΔfG° | -105.46 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -498.25 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 80.16 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.28 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.88 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.368 | Crippen Calculated Property | |
| McVol | 221.040 | ml/mol | McGowan Calculated Property |
| Pc | 1893.78 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1651.00; 1651.00] |
|
|
| Inp | 1651.00 | NIST | |
| Inp | 1651.00 | NIST | |
| Tboil | 575.08 | K | Relay (1.0) Calculated Property |
| Tc | 842.69 | K | Relay (1.0) Calculated Property |
| Tfus | 341.90 | K | Relay (1.0) Calculated Property |
| Vc | 0.730 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Butallylonal permethylated.
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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