- InChI
- InChI=1S/C16H14N2O2/c1-17-14-10-6-5-9-13(14)16(20)18(11-15(17)19)12-7-3-2-4-8-12/h2-10H,11H2,1H3
- InChI Key
- NULVUNPOPBZGBZ-UHFFFAOYSA-N
- Formula
- C16H14N2O2
- SMILES
-
CN1C(=O)CN(c2ccccc2)C(=O)c2ccc
cc21 - Molecular Weight1
- 266.29
- CAS
- 1032-21-9
- 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 | 0.6498 | Relay (1.0) Calculated Property | |
| ΔfG° | 166.21 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -43.65 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 102.08 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.01 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.20 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.310 | Crippen Calculated Property | |
| McVol | 201.020 | ml/mol | McGowan Calculated Property |
| Pc | 2825.13 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 677.38 | K | Relay (1.0) Calculated Property |
| Tc | 1009.36 | K | Relay (1.0) Calculated Property |
| Tfus | 430.95 | K | Relay (1.0) Calculated Property |
| Vc | 0.729 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
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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