- InChI
- InChI=1S/C17H22N2O/c1-3-12-18-13-10-16(11-14-18)19(17(20)4-2)15-8-6-5-7-9-15/h1,5-9,16H,4,10-14H2,2H3
- InChI Key
- FAGDRTQHLHVSLL-UHFFFAOYSA-N
- Formula
- C17H22N2O
- SMILES
-
C#CCN1CCC(N(C(=O)CC)c2ccccc2)C
C1 - Molecular Weight1
- 270.37
- 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 | 0.5483 | Relay (1.0) Calculated Property | |
| ΔfG° | 415.19 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 116.36 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 94.22 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.96 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.25 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.527 | Crippen Calculated Property | |
| McVol | 228.700 | ml/mol | McGowan Calculated Property |
| Pc | 1794.43 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2218.00; 2239.00] |
|
|
| Inp | Outlier 2218.00 | NIST | |
| Inp | 2231.00 | NIST | |
| Inp | 2230.00 | NIST | |
| Inp | 2232.00 | NIST | |
| Inp | 2235.00 | NIST | |
| Inp | 2239.00 | NIST | |
| Inp | 2232.00 | NIST | |
| Inp | 2235.00 | NIST | |
| Inp | 2239.00 | NIST | |
| Inp | Outlier 2218.00 | NIST | |
| Inp | 2230.00 | NIST | |
| Inp | 2235.00 | NIST | |
| Tboil | 640.89 | K | Relay (1.0) Calculated Property |
| Tc | 869.98 | K | Relay (1.0) Calculated Property |
| Tfus | 381.79 | K | Relay (1.0) Calculated Property |
| Vc | 0.780 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Fentanyl, 4-N-propargyl 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.