- InChI
- InChI=1S/C18H27NO7/c1-10-11(2)18(24,9-20)16(22)26-13-5-7-19-6-4-12(14(13)19)8-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11?,13-,14?,17+,18?/m1/s1
- InChI Key
- KWEQCWXCFQWUQU-QGROXRHPSA-N
- Formula
- C18H27NO7
- SMILES
-
CC1C(C)C(O)(CO)C(=O)OC2CCN3CC=
C(COC(=O)C1(C)O)C23 - Molecular Weight1
- 369.41
- CAS
- 6190-25-6
- 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 | 0.9205 | Relay (1.0) Calculated Property | |
| ΔfG° | -596.39 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1128.18 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 147.10 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.24 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.15 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.784 | Crippen Calculated Property | |
| McVol | 270.070 | ml/mol | McGowan Calculated Property |
| Pc | 1347.93 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2545.00; 2546.00] |
|
|
| Inp | 2545.00 | NIST | |
| Inp | 2546.00 | NIST | |
| Tboil | 674.22 | K | Relay (1.0) Calculated Property |
| Tc | 1033.72 | K | Relay (1.0) Calculated Property |
| Tfus | 453.85 | K | Relay (1.0) Calculated Property |
| Vc | 0.962 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Sceleratine.
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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