- InChI
- InChI=1S/C23H31NO7/c1-15(30-16(2)25)23(3,28)22(27)29-14-18-9-11-24-12-10-19(21(18)24)31-20(26)13-17-7-5-4-6-8-17/h4-8,15,18-19,21,28H,9-14H2,1-3H3/t15-,18+,19+,21?,23-/m1/s1
- InChI Key
- RVHJQVQAXBROKU-HAIWMFQASA-N
- Formula
- C23H31NO7
- SMILES
-
CC(=O)OC(C)C(C)(O)C(=O)OCC1CCN
2CCC(OC(=O)Cc3ccccc3)C12 - Molecular Weight1
- 433.49
- 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 | 1.0010 | Relay (... Calculated Property | |
| ΔfG° | -514.15 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1206.61 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 133.82 | kJ/mol | Relay (... Calculated Property |
| IE | 7.82 | eV | Relay (... Calculated Property |
| log10WS | -1.54 | Relay (... Calculated Property | |
| logPoct/wat | 1.481 | Crippen Calculated Property | |
| McVol | 327.620 | ml/mol | McGowan Calculated Property |
| Pc | 985.49 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2810.00; 2810.00] |
|
|
| Inp | 2810.00 | NIST | |
| Inp | 2810.00 | NIST | |
| Tboil | 696.62 | K | Relay (... Calculated Property |
| Tc | 973.17 | K | Relay (... Calculated Property |
| Tfus | 389.15 | K | Relay (... Calculated Property |
| Vc | 1.192 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Ipanguline A2.
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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