- InChI
- InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
- InChI Key
- PJMPHNIQZUBGLI-UHFFFAOYSA-N
- Formula
- C22H28N2O
- SMILES
-
CCC(=O)N(c1ccccc1)C1CCN(CCc2cc
ccc2)CC1 - Molecular Weight1
- 336.47
- CAS
- 437-38-7
- Other Names
-
- 1-(2-Phenylethyl)-4-(N-propananilido)piperidine
- 1-Phenethyl-4-(N-Phenylpropionamido)piperidine
- 1-Phenethyl-4-N-propionylanilinopiperidine
- Duragesic
- Fentanest
- Fentanil
- Fentora
- Matrifen
- N-(1-Phenylethyl-4-piperidinyl)propionanilide
- N-Phenethyl-4-(N-propionylanilino)piperidine
- N-phenyl-N[1-(2-phenylethyl)-4-piperidinyl]propanamide (fentanyl)
- Phentanyl
- Propanamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-
- Propionanilide, N-(1-phenethyl-4-piperidyl)-
- R 4263
- Sentonil
- Sublimase
- Sublimaze
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | 3.15 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.10 | kJ/mol | Vapor Pressure and Enthalpy of Vaporization of Fentanyl |
| ΔsubH° | 144.60 ± 7.20 | kJ/mol | NIST |
| ΔvapH° | 118.19 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.137 | Crippen Calculated Property | |
| McVol | 283.990 | ml/mol | McGowan Calculated Property |
| Inp | [2681.00; 2757.00] |
|
|
| Inp | 2718.00 | NIST | |
| Inp | 2701.00 | NIST | |
| Inp | 2725.00 | NIST | |
| Inp | 2701.00 | NIST | |
| Inp | 2701.00 | NIST | |
| Inp | 2681.00 | NIST | |
| Inp | 2720.00 | NIST | |
| Inp | Outlier 2757.00 | NIST | |
| Inp | 2718.00 | NIST | |
| Inp | 2730.00 | NIST | |
| Inp | 2720.00 | NIST | |
| Inp | 2720.00 | NIST | |
| Tboil | 681.87 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | [22.51; 30.10] | kJ/mol | [357.20; 358.30] |
|
| ΔfusH | 22.51 | kJ/mol | 357.20 | NIST |
| ΔfusH | 30.10 | kJ/mol | 358.30 | NIST |
| ΔvapH | 107.20 ± 4.20 | kJ/mol | 458.00 | NIST |
Similar Compounds
Find more compounds similar to Fentanyl.
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
- Vapor Pressure and Enthalpy of Vaporization of Fentanyl
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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.
These property values are available through the Cheméo API. A free account gives you an access key.