- InChI
- InChI=1S/C13H12N2O/c1-10-3-2-4-12(9-10)15-13(16)11-5-7-14-8-6-11/h2-9H,1H3,(H,15,16)
- InChI Key
- OMZLQCLKNQSQQE-UHFFFAOYSA-N
- Formula
- C13H12N2O
- SMILES
- Cc1cccc(NC(=O)c2ccncc2)c1
- Molecular Weight1
- 212.25
- 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 | 0.6191 | Relay (1.0) Calculated Property | |
| ΔfG° | 208.92 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 33.81 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 90.28 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.68 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.89 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.642 | Crippen Calculated Property | |
| McVol | 168.040 | ml/mol | McGowan Calculated Property |
| Pc | 4129.99 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2042.00; 2042.00] |
|
|
| Inp | 2042.00 | NIST | |
| Inp | 2042.00 | NIST | |
| Tboil | 619.61 | K | Relay (1.0) Calculated Property |
| Tc | 936.35 | K | Relay (1.0) Calculated Property |
| Tfus | 430.88 | K | Relay (1.0) Calculated Property |
| Vc | 0.611 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isonicotinamide, N-(3-methylphenyl)-.
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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