- InChI
- InChI=1S/C16H14ClN3/c1-18-15-10-19-16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)20-15/h2-9H,10H2,1H3,(H,18,20)
- InChI Key
- FAMNQSVPYUAUAF-UHFFFAOYSA-N
- Formula
- C16H14ClN3
- SMILES
-
CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=
NC1 - Molecular Weight1
- 283.75
- CAS
- 4393-72-0
- Other Names
-
- Chlordiazepam
- Desoxychlordiazepoxide
- RCDZ
- 3H-1,4-Benzodiazepine, 7-chloro-2-(methylamino)-5-phenyl-
- Chlordiazepoxide M (desoxo)
- 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° | 685.34 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 429.66 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 38.60 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 82.80 | kJ/mol | Joback Calculated Property |
| log10WS | -4.09 | Crippen Calculated Property | |
| logPoct/wat | 3.440 | Crippen Calculated Property | |
| McVol | 211.500 | ml/mol | McGowan Calculated Property |
| Pc | 2802.44 | kPa | Joback Calculated Property |
| Inp | [2500.00; 2570.00] |
|
|
| Inp | 2520.00 | NIST | |
| Inp | 2570.00 | NIST | |
| Inp | 2570.00 | NIST | |
| Inp | 2520.00 | NIST | |
| Inp | 2516.00 | NIST | |
| Inp | 2500.00 | NIST | |
| Inp | 2570.00 | NIST | |
| Inp | 2570.00 | NIST | |
| Inp | 2516.00 | NIST | |
| Inp | 2520.00 | NIST | |
| Tboil | 852.03 | K | Joback Calculated Property |
| Tc | 1129.55 | K | Joback Calculated Property |
| Tfus | 615.32 | K | Joback Calculated Property |
| Vc | 0.811 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [624.78; 683.84] | J/mol×K | [852.03; 1129.55] |
|
| Cp,gas | 624.78 | J/mol×K | 852.03 | Joback Calculated Property |
| Cp,gas | 639.08 | J/mol×K | 898.28 | Joback Calculated Property |
| Cp,gas | 651.51 | J/mol×K | 944.54 | Joback Calculated Property |
| Cp,gas | 662.14 | J/mol×K | 990.79 | Joback Calculated Property |
| Cp,gas | 671.03 | J/mol×K | 1037.05 | Joback Calculated Property |
| Cp,gas | 678.24 | J/mol×K | 1083.30 | Joback Calculated Property |
| Cp,gas | 683.84 | J/mol×K | 1129.55 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3H-1,4-Benzodiazepin-2-amine, 7-chloro-N-methyl-5-phenyl-.
Sources
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