- InChI
- InChI=1S/C17H19N5/c18-16-15-17(22(12-19-15)14-8-4-5-9-14)20-11-21(16)10-13-6-2-1-3-7-13/h1-3,6-7,11-12,14,18H,4-5,8-10H2
- InChI Key
- YSXRHGYTLFNCDZ-UHFFFAOYSA-N
- Formula
- C17H19N5
- SMILES
-
N=c1c2ncn(C3CCCC3)c2ncn1Cc1ccc
cc1 - Molecular Weight1
- 293.37
- 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 | 0.7291 | Relay (... Calculated Property | |
| ΔfG° | 549.72 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | 326.09 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 122.27 | kJ/mol | Relay (... Calculated Property |
| IE | 7.87 | eV | Relay (... Calculated Property |
| log10WS | -4.13 | Relay (... Calculated Property | |
| logPoct/wat | 2.876 | Crippen Calculated Property | |
| McVol | 226.750 | ml/mol | McGowan Calculated Property |
| Pc | 2629.21 | kPa | Relay (... Calculated Property ⚠️ |
| Tboil | 715.52 | K | Relay (... Calculated Property |
| Tc | 1066.39 | K | Relay (... Calculated Property |
| Tfus | 484.90 | K | Relay (... Calculated Property |
| Vc | 0.847 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Adenine, 1-benzyl-9-cyclopentyl-.
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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