- InChI
- InChI=1S/C16H16N2O/c1-3-18-13-9-5-4-8-12(13)16(19)17(2)14-10-6-7-11-15(14)18/h4-11H,3H2,1-2H3
- InChI Key
- IUMRYNUBZSCOQG-UHFFFAOYSA-N
- Formula
- C16H16N2O
- SMILES
- CCN1c2ccccc2C(=O)N(C)c2ccccc21
- Molecular Weight1
- 252.32
- Other Names
-
- 11-ethyl-5-methylbenzo[b][1,4]benzodiazepin-6-one
- 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 | 0.6622 | Relay (1.0) Calculated Property | |
| ΔfG° | 242.66 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 24.78 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 98.96 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.20 | eV | Relay (1.0) Calculated Property |
| log10WS | [-4.75; -4.75] |
|
|
| log10WS | -4.75 | Aq. Solubility Prediction | |
| log10WS | -4.75 | Estimated Solubility | |
| logPoct/wat | 3.435 | Crippen Calculated Property | |
| McVol | 199.450 | ml/mol | McGowan Calculated Property |
| Pc | 2432.77 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 672.01 | K | Relay (1.0) Calculated Property |
| Tc | 976.09 | K | Relay (1.0) Calculated Property |
| Tfus | 405.94 | K | Relay (1.0) Calculated Property |
| Vc | 0.731 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to RTI 19.
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
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
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