- InChI
- InChI=1S/C24H31NO9/c1-14(32-15(2)26)24(4,34-16(3)27)23(30)31-13-17-9-11-25-12-10-20(21(17)25)33-22(29)18-7-5-6-8-19(18)28/h5-8,14,17,20-21,28H,9-13H2,1-4H3/t14-,17+,20+,21?,24-/m1/s1
- InChI Key
- KIUVAQHBLGEXAX-QWOUTQQKSA-N
- Formula
- C24H31NO9
- SMILES
-
CC(=O)OC(C)C(C)(OC(C)=O)C(=O)O
CC1CCN2CCC(OC(=O)c3ccccc3O)C12 - Molecular Weight1
- 477.50
- 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 | 1.0625 | Relay (1.0) Calculated Property | |
| ΔfG° | -759.59 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1552.20 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 134.56 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.55 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.13 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.828 | Crippen Calculated Property | |
| McVol | 349.150 | ml/mol | McGowan Calculated Property |
| Pc | 1229.78 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2927.00; 2927.00] |
|
|
| Inp | 2927.00 | NIST | |
| Inp | 2927.00 | NIST | |
| Inp | 2927.00 | NIST | |
| Tboil | 695.03 | K | Relay (1.0) Calculated Property |
| Tc | 992.54 | K | Relay (1.0) Calculated Property |
| Tfus | 394.12 | K | Relay (1.0) Calculated Property |
| Vc | 1.253 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Ipanguline B3.
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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