- InChI
- InChI=1S/C22H29NO8/c1-13(30-14(2)24)22(3,28)21(27)29-12-15-8-10-23-11-9-18(19(15)23)31-20(26)16-6-4-5-7-17(16)25/h4-7,13,15,18-19,25,28H,8-12H2,1-3H3/t13-,15+,18+,19?,22-/m1/s1
- InChI Key
- GCEGBPGJRGEBFU-QWJIFQQTSA-N
- Formula
- C22H29NO8
- SMILES
-
CC(=O)OC(C)C(C)(O)C(=O)OCC1CCN
2CCC(OC(=O)c3ccccc3O)C12 - Molecular Weight1
- 435.47
- 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 | 1.0951 | Relay (1.0) Calculated Property | |
| ΔfG° | -659.85 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1359.45 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 136.03 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.67 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.63 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.258 | Crippen Calculated Property | |
| McVol | 319.400 | ml/mol | McGowan Calculated Property |
| Pc | 1416.94 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2873.00; 2873.00] |
|
|
| Inp | 2873.00 | NIST | |
| Inp | 2873.00 | NIST | |
| Inp | 2873.00 | NIST | |
| Tboil | 686.04 | K | Relay (1.0) Calculated Property |
| Tc | 999.81 | K | Relay (1.0) Calculated Property |
| Tfus | 387.21 | K | Relay (1.0) Calculated Property |
| Vc | 1.154 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Ipanguline B2.
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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