- InChI
- InChI=1S/C21H22FNO4/c1-14(24)23-9-8-19(15-2-4-17(22)5-3-15)16(11-23)12-25-18-6-7-20-21(10-18)27-13-26-20/h2-7,10,16,19H,8-9,11-13H2,1H3
- InChI Key
- UQXZOFZRYGCMMY-UHFFFAOYSA-N
- Formula
- C21H22FNO4
- SMILES
-
CC(=O)N1CCC(c2ccc(F)cc2)C(COc2
ccc3c(c2)OCO3)C1 - Molecular Weight1
- 371.40
- Other Names
-
- Paroxetine, acetyl
- 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 | 0.7606 | Relay (1.0) Calculated Property | |
| ΔfG° | -147.32 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -645.10 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 125.70 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.68 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.20 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.585 | Crippen Calculated Property | |
| McVol | 268.440 | ml/mol | McGowan Calculated Property |
| Pc | 1370.90 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2980.00; 2980.00] |
|
|
| Inp | 2980.00 | NIST | |
| Inp | 2980.00 | NIST | |
| Tboil | 724.25 | K | Relay (1.0) Calculated Property |
| Tc | 1007.59 | K | Relay (1.0) Calculated Property |
| Tfus | 384.05 | K | Relay (1.0) Calculated Property |
| Vc | 0.988 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Paroxetine, N-acetyl-.
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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