- InChI
- InChI=1S/C25H42N2O/c1-3-5-6-7-8-9-10-11-15-20-26-21-18-24(19-22-26)27(25(28)4-2)23-16-13-12-14-17-23/h12-14,16-17,24H,3-11,15,18-22H2,1-2H3
- InChI Key
- BBKDDKZENHVNFZ-UHFFFAOYSA-N
- Formula
- C25H42N2O
- SMILES
-
CCCCCCCCCCCN1CCC(N(C(=O)CC)c2c
cccc2)CC1 - Molecular Weight1
- 386.61
- 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 | 0.9665 | Relay (1.0) Calculated Property | |
| ΔfG° | 283.16 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -326.73 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 120.06 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.78 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.31 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.425 | Crippen Calculated Property | |
| McVol | 350.020 | ml/mol | McGowan Calculated Property |
| Pc | 748.29 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2959.00; 2991.00] |
|
|
| Inp | 2959.00 | NIST | |
| Inp | 2974.00 | NIST | |
| Inp | 2976.00 | NIST | |
| Inp | 2977.00 | NIST | |
| Inp | 2986.00 | NIST | |
| Inp | 2991.00 | NIST | |
| Inp | 2977.00 | NIST | |
| Inp | 2979.00 | NIST | |
| Inp | 2980.00 | NIST | |
| Inp | 2959.00 | NIST | |
| Inp | 2976.00 | NIST | |
| Inp | 2979.00 | NIST | |
| Tboil | 674.34 | K | Relay (1.0) Calculated Property |
| Tc | 915.74 | K | Relay (1.0) Calculated Property |
| Tfus | 357.71 | K | Relay (1.0) Calculated Property |
| Vc | 1.285 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Fentanyl, 4-N-undecyl 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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