- InChI
- InChI=1S/C10H5NO2/c11-6-7-1-3-9-8(5-7)2-4-10(12)13-9/h1-5H
- InChI Key
- MCSNBULGQKALQK-UHFFFAOYSA-N
- Formula
- C10H5NO2
- SMILES
- N#Cc1ccc2oc(=O)ccc2c1
- Molecular Weight1
- 171.15
- 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).
- 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 |
|---|---|---|---|
| ω | 0.5341 | Relay (1.0) Calculated Property | |
| ΔfG° | 66.91 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -13.15 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 94.49 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.24 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.67 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.665 | Crippen Calculated Property | |
| McVol | 121.660 | ml/mol | McGowan Calculated Property |
| Pc | 3748.72 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1579.00; 1651.00] |
|
|
| Inp | 1579.00 | NIST | |
| Inp | 1579.00 | NIST | |
| Inp | 1599.00 | NIST | |
| Inp | 1608.00 | NIST | |
| Inp | 1638.00 | NIST | |
| Inp | 1651.00 | NIST | |
| Tboil | 621.36 | K | Relay (1.0) Calculated Property |
| Tc | 855.59 | K | Relay (1.0) Calculated Property |
| Tfus | 436.08 | K | Relay (1.0) Calculated Property |
| Vc | 0.456 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 6-Cyanocoumarin.
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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