- InChI
- InChI=1S/C22H36N2O/c1-3-5-6-7-8-12-17-23-18-15-21(16-19-23)24(22(25)4-2)20-13-10-9-11-14-20/h9-11,13-14,21H,3-8,12,15-19H2,1-2H3
- InChI Key
- CGZZCMMWVRVQCD-UHFFFAOYSA-N
- Formula
- C22H36N2O
- SMILES
-
CCCCCCCCN1CCC(N(C(=O)CC)c2cccc
c2)CC1 - Molecular Weight1
- 344.53
- 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 | 0.8496 | Relay (1.0) Calculated Property | |
| ΔfG° | 261.39 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -261.67 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 107.85 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.72 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.24 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.255 | Crippen Calculated Property | |
| McVol | 307.750 | ml/mol | McGowan Calculated Property |
| Pc | 1047.54 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2651.00; 2684.00] |
|
|
| Inp | 2670.00 | NIST | |
| Inp | 2676.00 | NIST | |
| Inp | Outlier 2651.00 | NIST | |
| Inp | Outlier 2651.00 | NIST | |
| Inp | 2671.00 | NIST | |
| Inp | 2670.00 | NIST | |
| Inp | 2673.00 | NIST | |
| Inp | 2681.00 | NIST | |
| Inp | 2684.00 | NIST | |
| Inp | 2673.00 | NIST | |
| Inp | 2676.00 | NIST | |
| Inp | 2676.00 | NIST | |
| Tboil | 654.72 | K | Relay (1.0) Calculated Property |
| Tc | 893.85 | K | Relay (1.0) Calculated Property |
| Tfus | 358.06 | K | Relay (1.0) Calculated Property |
| Vc | 1.121 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Fentanyl, 4-N-octyl analogue.
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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Take the time to validate and double check the source of the data.
Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.