- InChI
- InChI=1S/C19H27N3O/c1-2-19(23)22(17-9-5-3-6-10-17)18-11-15-21(16-12-18)14-8-4-7-13-20/h3,5-6,9-10,18H,2,4,7-8,11-12,14-16H2,1H3
- InChI Key
- NTLIQBBVJIANCL-UHFFFAOYSA-N
- Formula
- C19H27N3O
- SMILES
-
CCC(=O)N(c1ccccc1)C1CCN(CCCCC#
N)CC1 - Molecular Weight1
- 313.44
- 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 | 0.7913 | Relay (1.0) Calculated Property | |
| ΔfG° | 350.02 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -47.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 110.52 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.06 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.67 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.588 | Crippen Calculated Property | |
| McVol | 266.860 | ml/mol | McGowan Calculated Property |
| Pc | 1378.14 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2675.00; 2702.00] |
|
|
| Inp | 2683.00 | NIST | |
| Inp | 2675.00 | NIST | |
| Inp | 2690.00 | NIST | |
| Inp | 2683.00 | NIST | |
| Inp | 2675.00 | NIST | |
| Inp | 2689.00 | NIST | |
| Inp | 2696.00 | NIST | |
| Inp | 2702.00 | NIST | |
| Inp | 2688.00 | NIST | |
| Inp | 2690.00 | NIST | |
| Inp | 2691.00 | NIST | |
| Tboil | 669.20 | K | Relay (1.0) Calculated Property |
| Tc | 936.76 | K | Relay (1.0) Calculated Property |
| Tfus | 382.01 | K | Relay (1.0) Calculated Property |
| Vc | 0.945 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Fentanyl, 4-N-(4-cyanobutyl) 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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