- InChI
- InChI=1S/C18H26N2O/c1-3-5-13-19-14-11-17(12-15-19)20(18(21)4-2)16-9-7-6-8-10-16/h3,6-10,17H,1,4-5,11-15H2,2H3
- InChI Key
- KKAQHFNNAZOJDZ-UHFFFAOYSA-N
- Formula
- C18H26N2O
- SMILES
-
C=CCCN1CCC(N(C(=O)CC)c2ccccc2)
CC1 - Molecular Weight1
- 286.41
- 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).
- 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 | 0.6260 | Relay (1.0) Calculated Property | |
| ΔfG° | 299.29 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -93.59 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 93.80 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.14 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.23 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.470 | Crippen Calculated Property | |
| McVol | 247.090 | ml/mol | McGowan Calculated Property |
| Pc | 1515.44 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 643.34 | K | Relay (1.0) Calculated Property |
| Tc | 865.97 | K | Relay (1.0) Calculated Property |
| Tfus | 359.41 | K | Relay (1.0) Calculated Property |
| Vc | 0.856 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Fentanyl, 4-N-(3-butenyl) 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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