- InChI
- InChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8H,9H2,(H,17,19)
- InChI Key
- GGRWZBVSUZZMKS-UHFFFAOYSA-N
- Formula
- C15H11ClN2O2
- SMILES
-
O=C1C[N+]([O-])=C(c2ccccc2)c2c
c(Cl)ccc2N1 - Molecular Weight1
- 286.71
- CAS
- 963-39-3
- Other Names
-
- 2H-1,4-Benzodiazepin-2-one, 7-chloro-1,3-dihydro-5-phenyl-, 4-oxide
- Chlordiazepoxide lactam
- Ro 5-2092
- Ro 5-2092 lactam
- 7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one 4-oxide
- 2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-chloro-5-phenyl-, 4-oxide
- 1,3-Dihydro-7-chloro-5-phenyl-2H-1,4-benzodiazepin-2-one 4-oxide
- NSC-46077
- 7-Chloro-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepine-2-one N-oxide
- NSC-46007
- NSC 169898
- 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).
- 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 | 0.6005 | Relay (1.0) Calculated Property | |
| ΔfG° | 267.63 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 124.60 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 104.43 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.67 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.74 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.640 | Crippen Calculated Property | |
| McVol | 199.170 | ml/mol | McGowan Calculated Property |
| Pc | 3278.79 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 672.11 | K | Relay (1.0) Calculated Property |
| Tc | 1035.35 | K | Relay (1.0) Calculated Property |
| Tfus | 506.39 | K | Relay (1.0) Calculated Property |
| Vc | 0.665 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Demoxepam.
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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