- InChI
- InChI=1S/C16H21NO3/c18-14-7-9-17-8-6-13(16(14)17)11-20-15(19)10-12-4-2-1-3-5-12/h1-5,13-14,16,18H,6-11H2/t13-,14-,16?/m0/s1
- InChI Key
- JXZUYJXDSHOAGV-ADTLFGHVSA-N
- Formula
- C16H21NO3
- SMILES
-
O=C(Cc1ccccc1)OCC1CCN2CCC(O)C1
2 - Molecular Weight1
- 275.34
- 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 | 0.7248 | Relay (... Calculated Property | |
| ΔfG° | -85.22 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -433.08 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 115.21 | kJ/mol | Relay (... Calculated Property |
| IE | 7.68 | eV | Relay (... Calculated Property |
| log10WS | -1.33 | Relay (... Calculated Property | |
| logPoct/wat | 1.227 | Crippen Calculated Property | |
| McVol | 214.110 | ml/mol | McGowan Calculated Property |
| Pc | 1894.79 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2212.00; 2212.00] |
|
|
| Inp | 2212.00 | NIST | |
| Inp | 2212.00 | NIST | |
| Inp | 2212.00 | NIST | |
| Tboil | 648.54 | K | Relay (... Calculated Property |
| Tc | 907.73 | K | Relay (... Calculated Property |
| Tfus | 428.61 | K | Relay (... Calculated Property |
| Vc | 0.774 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Ipanguline D7.
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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