- InChI
- InChI=1S/C20H21N3O7/c24-11-4-10-16(17(18(11)27)23(28)29)21-19-15-9-3-13-20(10,19)1-2-22(13)6-8(9)7-30-12(15)5-14(25)26/h4,8-9,12-13,15,19,21H,1-3,5-7H2,(H,25,26)
- InChI Key
- DLCUVFAXVOWNOS-UHFFFAOYSA-N
- Formula
- C20H21N3O7
- SMILES
-
O=C(O)CC1OCC2CN3CCC45C6=CC(=O)
C(=O)C([N+](=O)[O-])=C6NC4C1C2 CC35 - Molecular Weight1
- 415.40
- 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).
- 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° | -129.60 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -552.58 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 154.83 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.79 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.19 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.275 | Crippen Calculated Property | |
| McVol | 272.730 | ml/mol | McGowan Calculated Property |
| Pc | 1137.98 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 685.99 | K | Relay (1.0) Calculated Property |
| Tc | 1151.71 | K | Relay (1.0) Calculated Property |
| Tfus | 530.73 | K | Relay (1.0) Calculated Property |
| Vc | 0.989 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Cacotheline.
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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