- InChI
- InChI=1S/C15H11N/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15/h1-11H
- InChI Key
- LPCWDYWZIWDTCV-UHFFFAOYSA-N
- Formula
- C15H11N
- SMILES
- c1ccc(-c2nccc3ccccc23)cc1
- Molecular Weight1
- 205.25
- CAS
- 3297-72-1
- Other Names
-
- 1-Phenylisoquinoline
- 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).
- Tboilr : Boiling point at reduced pressure (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 | 0.4677 | Relay (1.0) Calculated Property | |
| ΔfG° | 366.87 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 300.76 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 87.41 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.08 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.92 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.902 | Crippen Calculated Property | |
| McVol | 165.210 | ml/mol | McGowan Calculated Property |
| Pc | 3809.34 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 641.78 | K | Relay (1.0) Calculated Property |
| Tc | 925.32 | K | Relay (1.0) Calculated Property |
| Tfus | 310.79 | K | Relay (1.0) Calculated Property |
| Vc | 0.620 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [403.20; 571.20] | K | [0.10; 97.20] |
|
| Tboilr | 403.20 | K | 0.10 | NIST |
| Tboilr | 571.20 | K | 97.20 | NIST |
Similar Compounds
Find more compounds similar to Isoquinoline, 1-phenyl-.
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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