- InChI
- InChI=1S/C19H13N3O7S2/c23-19-16(10-17(31(27,28)29)15-2-1-7-20-18(15)19)22-21-13-5-3-12-9-14(30(24,25)26)6-4-11(12)8-13/h1-10,23H,(H,24,25,26)(H,27,28,29)/b22-21+
- InChI Key
- XGMFVZOKHBRUTL-QURGRASLSA-N
- Formula
- C19H13N3O7S2
- SMILES
-
O=S(=O)(O)c1ccc2cc(N=Nc3cc(S(=
O)(=O)O)c4cccnc4c3O)ccc2c1 - Molecular Weight1
- 459.45
- CAS
- 56990-57-9
- 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 | 1.3949 | Relay (1.0) Calculated Property | |
| ΔfG° | -322.79 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -596.65 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 207.31 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.16 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.55 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.002 | Crippen Calculated Property | |
| McVol | 291.560 | ml/mol | McGowan Calculated Property |
| Pc | 3032.01 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 824.69 | K | Relay (1.0) Calculated Property |
| Tc | 1367.96 | K | Relay (1.0) Calculated Property |
| Tfus | 599.92 | K | Relay (1.0) Calculated Property |
| Vc | 1.037 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 5-Quinolinesulfonic acid, 8-hydroxy-7-(6-sulfo-2-naphthylazo)-.
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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