- InChI
- InChI=1S/C15H13ClN2/c16-12-6-7-14-13(10-12)15(18-9-8-17-14)11-4-2-1-3-5-11/h1-7,10,17H,8-9H2
- InChI Key
- JZWOKDTXYPEJEW-UHFFFAOYSA-N
- Formula
- C15H13ClN2
- SMILES
- Clc1ccc2c(c1)C(c1ccccc1)=NCCN2
- Molecular Weight1
- 256.73
- CAS
- 1694-78-6
- Other Names
-
- RO 5-2925
- N-Desmethyl-medazepam
- Desmethylmedazepam
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- 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 |
|---|---|---|---|
| ΔfG° | 538.13 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 317.36 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 34.53 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.73 | kJ/mol | Joback Calculated Property |
| log10WS | -3.85 | Crippen Calculated Property | |
| logPoct/wat | 3.603 | Crippen Calculated Property | |
| McVol | 191.730 | ml/mol | McGowan Calculated Property |
| Pc | 3076.16 | kPa | Joback Calculated Property |
| Inp | [2370.00; 2410.00] |
|
|
| Inp | 2370.00 | NIST | |
| Inp | 2395.00 | NIST | |
| Inp | 2410.00 | NIST | |
| Inp | 2370.00 | NIST | |
| Inp | 2410.00 | NIST | |
| Tboil | 769.69 | K | Joback Calculated Property |
| Tc | 1053.33 | K | Joback Calculated Property |
| Tfus | 571.60 | K | Joback Calculated Property |
| Vc | 0.723 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [522.71; 596.12] | J/mol×K | [769.69; 1053.33] |
|
| Cp,gas | 522.71 | J/mol×K | 769.69 | Joback Calculated Property |
| Cp,gas | 539.01 | J/mol×K | 816.96 | Joback Calculated Property |
| Cp,gas | 553.57 | J/mol×K | 864.24 | Joback Calculated Property |
| Cp,gas | 566.48 | J/mol×K | 911.51 | Joback Calculated Property |
| Cp,gas | 577.82 | J/mol×K | 958.78 | Joback Calculated Property |
| Cp,gas | 587.67 | J/mol×K | 1006.05 | Joback Calculated Property |
| Cp,gas | 596.12 | J/mol×K | 1053.33 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1H-1,4-Benzodiazepine, 7-chloro-2,3-dihydro-5-phenyl.
Sources
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