- InChI
- InChI=1S/C12H11F3N2O6/c1-11(2,3)7-4-6(16(19)20)5-8(17(21)22)9(7)23-10(18)12(13,14)15/h4-5H,1-3H3
- InChI Key
- UQRRKBGUXKHVFL-UHFFFAOYSA-N
- Formula
- C12H11F3N2O6
- SMILES
-
CC(C)(C)c1cc([N+](=O)[O-])cc([
N+](=O)[O-])c1OC(=O)C(F)(F)F - Molecular Weight1
- 336.22
- Other Names
-
- 2-(2-Methyl-2-propanyl)-4,6-dinitrophenol trifluoroacetate
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion 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 | 0.7759 | Relay (1.0) Calculated Property | |
| ΔfG° | -607.89 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -935.14 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 39.63 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 82.41 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.99 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.83 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.268 | Crippen Calculated Property | |
| McVol | 203.770 | ml/mol | McGowan Calculated Property |
| Pc | 2244.00 | kPa | Joback Calculated Property |
| Inp | [1692.00; 1692.00] |
|
|
| Inp | 1692.00 | NIST | |
| Inp | 1692.00 | NIST | |
| Tboil | 545.02 | K | Relay (1.0) Calculated Property |
| Tc | 817.35 | K | Relay (1.0) Calculated Property |
| Tfus | 358.39 | K | Relay (1.0) Calculated Property |
| Vc | 0.710 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [611.46; 654.86] | J/mol×K | [886.90; 1129.48] |
|
| Cp,gas | 611.46 | J/mol×K | 886.90 | Joback Calculated Property |
| Cp,gas | 620.61 | J/mol×K | 927.33 | Joback Calculated Property |
| Cp,gas | 628.88 | J/mol×K | 967.76 | Joback Calculated Property |
| Cp,gas | 636.35 | J/mol×K | 1008.19 | Joback Calculated Property |
| Cp,gas | 643.12 | J/mol×K | 1048.62 | Joback Calculated Property |
| Cp,gas | 649.26 | J/mol×K | 1089.05 | Joback Calculated Property |
| Cp,gas | 654.86 | J/mol×K | 1129.48 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-tert-Butyl-4,6-dinitrophenyl trifluoroacetate.
Sources
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