- InChI
- InChI=1S/C18H28N2O/c1-3-5-13-19-14-11-17(12-15-19)20(18(21)4-2)16-9-7-6-8-10-16/h6-10,17H,3-5,11-15H2,1-2H3
- InChI Key
- JSAWGYPPDVJYIV-UHFFFAOYSA-N
- Formula
- C18H28N2O
- SMILES
-
CCCCN1CCC(N(C(=O)CC)c2ccccc2)C
C1 - Molecular Weight1
- 288.43
- 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 | 0.6880 | Relay (1.0) Calculated Property | |
| ΔfG° | 234.28 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -174.91 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 93.04 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.68 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.59 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.694 | Crippen Calculated Property | |
| McVol | 251.390 | ml/mol | McGowan Calculated Property |
| Pc | 1490.60 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2258.00 | NIST | |
| Tboil | 626.70 | K | Relay (1.0) Calculated Property |
| Tc | 860.17 | K | Relay (1.0) Calculated Property |
| Tfus | 358.94 | K | Relay (1.0) Calculated Property |
| Vc | 0.901 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Fentanyl, 4-N-butyl 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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