- InChI
- InChI=1S/C8H5F3N2O2/c9-8(10,11)7(15)13-6(14)5-2-1-3-12-4-5/h1-4H,(H,13,14,15)
- InChI Key
- JZQDJFHADPYCTI-UHFFFAOYSA-N
- Formula
- C8H5F3N2O2
- SMILES
- O=C(NC(=O)C(F)(F)F)c1cccnc1
- Molecular Weight1
- 218.13
- 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 | 0.5150 | Relay (1.0) Calculated Property | |
| ΔfG° | -645.22 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -834.54 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 69.58 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.08 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.06 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.900 | Crippen Calculated Property | |
| McVol | 128.230 | ml/mol | McGowan Calculated Property |
| Pc | 3066.13 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1807.00; 1807.00] |
|
|
| Inp | 1807.00 | NIST | |
| Inp | 1807.00 | NIST | |
| Tboil | 516.25 | K | Relay (1.0) Calculated Property |
| Tc | 737.60 | K | Relay (1.0) Calculated Property |
| Tfus | 416.16 | K | Relay (1.0) Calculated Property |
| Vc | 0.449 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Niacinamide, 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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