- InChI
- InChI=1S/C14H10F3N5O/c15-14(16,17)13(23)22(6-9-4-2-1-3-5-9)12-10-11(19-7-18-10)20-8-21-12/h1-5,7-8H,6H2,(H,18,19,20,21)
- InChI Key
- VFJSZBDHRJUJFI-UHFFFAOYSA-N
- Formula
- C14H10F3N5O
- SMILES
-
O=C(N(Cc1ccccc1)c1ncnc2nc[nH]c
12)C(F)(F)F - Molecular Weight1
- 321.26
- 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).
- Inp : Non-polar retention indices.
- 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 | 0.6482 | Relay (1.0) Calculated Property | |
| ΔfG° | -121.05 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -399.79 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 106.02 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.06 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.90 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.966 | Crippen Calculated Property | |
| McVol | 202.220 | ml/mol | McGowan Calculated Property |
| Pc | 2496.53 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2501.00; 2501.00] |
|
|
| Inp | 2501.00 | NIST | |
| Inp | 2501.00 | NIST | |
| Tboil | 650.02 | K | Relay (1.0) Calculated Property |
| Tc | 969.98 | K | Relay (1.0) Calculated Property |
| Tfus | 409.93 | K | Relay (1.0) Calculated Property |
| Vc | 0.743 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 6-Benzylaminopurine, N-trifluoroacetyl-.
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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