- InChI
- InChI=1S/C16H12ClN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3
- InChI Key
- AZVBJJDUDXZLTM-UHFFFAOYSA-N
- Formula
- C16H12ClN3O3
- SMILES
-
CN1C(=O)CN=C(c2ccccc2Cl)c2cc([
N+](=O)[O-])ccc21 - Molecular Weight1
- 329.74
- Other Names
-
- Clonazepam, methyl
- 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 | 0.7618 | Relay (1.0) Calculated Property | |
| ΔfG° | 298.81 | kJ/mol | Relay (1.0-beta) Calculated Property ⚠️ |
| ΔfH°gas | 72.19 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 118.33 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.36 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.01 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.062 | Crippen Calculated Property | |
| McVol | 224.810 | ml/mol | McGowan Calculated Property |
| Pc | 2517.29 | kPa | Relay (1.0-beta) Calculated Property ⚠️ |
| Inp | 2766.00 | NIST | |
| Tboil | 688.62 | K | Relay (1.0) Calculated Property |
| Tc | 1061.68 | K | Relay (1.0) Calculated Property |
| Tfus | 462.34 | K | Relay (1.0) Calculated Property |
| Vc | 0.782 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Clonazepam, methylated.
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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