- InChI
- InChI=1S/C9H9NO/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-4,7H,5-6H2
- InChI Key
- AXQPWUAAOXVGOR-UHFFFAOYSA-N
- Formula
- C9H9NO
- SMILES
- [O-][N+]1=Cc2ccccc2CC1
- Molecular Weight1
- 147.17
- CAS
- 65194-03-8
- 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 | 0.3711 | Relay (1.0) Calculated Property | |
| ΔfG° | 278.27 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 207.80 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 65.70 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.81 | eV | NIST |
| log10WS | -1.35 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.172 | Crippen Calculated Property | |
| McVol | 114.600 | ml/mol | McGowan Calculated Property |
| Pc | 4084.20 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 538.73 | K | Relay (1.0) Calculated Property |
| Tc | 809.46 | K | Relay (1.0) Calculated Property |
| Tfus | 400.81 | K | Relay (1.0) Calculated Property |
| Vc | 0.392 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isoquinolinium,3,4-dihydro-2-hydroxy-hydroxide,inner salt.
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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