- InChI
- InChI=1S/C31H24N4O8/c36-27-23-26(32-17-33-27)35(18-34-23)28-25(43-31(39)21-14-8-3-9-15-21)24(42-30(38)20-12-6-2-7-13-20)22(41-28)16-40-29(37)19-10-4-1-5-11-19/h1-15,17-18,22,24-25,28H,16H2,(H,32,33,36)
- InChI Key
- HYIROYSRWYWYBO-UHFFFAOYSA-N
- Formula
- C31H24N4O8
- SMILES
-
O=C(OCC1OC(n2cnc3c(=O)[nH]cnc3
2)C(OC(=O)c2ccccc2)C1OC(=O)c1c cccc1)c1ccccc1 - Molecular Weight1
- 580.54
- CAS
- 6741-88-4
- 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 | 1.1343 | Relay (1.0) Calculated Property | |
| ΔfG° | -132.34 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -689.87 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 213.72 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.77 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.31 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.843 | Crippen Calculated Property | |
| McVol | 400.570 | ml/mol | McGowan Calculated Property |
| Pc | 879.35 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 881.51 | K | Relay (1.0) Calculated Property |
| Tc | 1348.83 | K | Relay (1.0) Calculated Property |
| Tfus | 450.28 | K | Relay (1.0) Calculated Property |
| Vc | 1.472 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Inosine, 2',3',5'-tribenzoate.
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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