- InChI
- InChI=1S/C21H25ClN2O2/c1-15(25)26-19-9-10-20-17(13-19)6-5-16-7-8-18(22)14-21(16)24(20)12-4-11-23(2)3/h7-10,13-14H,4-6,11-12H2,1-3H3
- InChI Key
- SMWFCHXREKPVEY-UHFFFAOYSA-N
- Formula
- C21H25ClN2O2
- SMILES
-
CC(=O)Oc1ccc2c(c1)CCc1ccc(Cl)c
c1N2CCCN(C)C - Molecular Weight1
- 372.89
- 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 | 0.8744 | Relay (1.0) Calculated Property | |
| ΔfG° | 118.35 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -265.94 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 121.92 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.06 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.09 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.454 | Crippen Calculated Property | |
| McVol | 288.010 | ml/mol | McGowan Calculated Property |
| Pc | 1463.58 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2906.00; 2906.00] |
|
|
| Inp | 2906.00 | NIST | |
| Inp | 2906.00 | NIST | |
| Tboil | 725.09 | K | Relay (1.0) Calculated Property |
| Tc | 983.74 | K | Relay (1.0) Calculated Property |
| Tfus | 415.96 | K | Relay (1.0) Calculated Property |
| Vc | 1.035 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Clomipramine M(HO), acetylated, isomer # 2.
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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