- InChI
- InChI=1S/C21H29NO8/c1-12-10-21(13(2)29-21)19(26)28-16-7-9-22(5)8-6-15(17(16)24)11-27-18(25)20(12,4)30-14(3)23/h6,12-13,16H,7-11H2,1-5H3/b15-6-/t12-,13?,16-,20-,21+/m1/s1
- InChI Key
- RNNVXCSFOWGBQP-BEZRETPRSA-N
- Formula
- C21H29NO8
- SMILES
-
CC(=O)OC1(C)C(=O)OCC2=CCN(C)CC
C(OC(=O)C3(CC1C)OC3C)C2=O - Molecular Weight1
- 423.46
- CAS
- 16958-30-8
- 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 | 0.6903 | Relay (1.0) Calculated Property | |
| ΔfG° | -691.76 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1321.92 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 116.17 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.30 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.50 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.792 | Crippen Calculated Property | |
| McVol | 309.610 | ml/mol | McGowan Calculated Property |
| Pc | 1059.68 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2776.00; 2825.00] |
|
|
| Inp | 2776.00 | NIST | |
| Inp | 2825.00 | NIST | |
| Tboil | 693.07 | K | Relay (1.0) Calculated Property |
| Tc | 966.41 | K | Relay (1.0) Calculated Property |
| Tfus | 439.73 | K | Relay (1.0) Calculated Property |
| Vc | 1.087 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Florosenine.
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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