- InChI
- InChI=1S/C15H14N4O/c1-2-8-18-11-17-14-13(15(18)20)16-10-19(14)9-12-6-4-3-5-7-12/h2-7,10-11H,1,8-9H2
- InChI Key
- KGDYVANAUGZTCM-UHFFFAOYSA-N
- Formula
- C15H14N4O
- SMILES
- C=CCn1cnc2c(ncn2Cc2ccccc2)c1=O
- Molecular Weight1
- 266.30
- CAS
- 108160-10-7
- 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 | 0.6616 | Relay (1.0) Calculated Property | |
| ΔfG° | 439.07 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 290.51 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 110.80 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.44 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.27 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.827 | Crippen Calculated Property | |
| McVol | 201.020 | ml/mol | McGowan Calculated Property |
| Pc | 2586.13 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 704.74 | K | Relay (1.0) Calculated Property |
| Tc | 987.16 | K | Relay (1.0) Calculated Property |
| Tfus | 396.57 | K | Relay (1.0) Calculated Property |
| Vc | 0.746 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Hypoxanthine, 1-allyl-9-benzyl-.
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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