- InChI
- InChI=1S/C12H8F7NO4/c1-6-7(3-2-4-8(6)20(22)23)5-24-9(21)10(13,14)11(15,16)12(17,18)19/h2-4H,5H2,1H3
- InChI Key
- JGHFWASYXRGMGP-UHFFFAOYSA-N
- Formula
- C12H8F7NO4
- SMILES
-
Cc1c(COC(=O)C(F)(F)C(F)(F)C(F)
(F)F)cccc1[N+](=O)[O-] - Molecular Weight1
- 363.19
- 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 | 0.6962 | Relay (1.0) Calculated Property | |
| ΔfG° | -1410.21 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1761.50 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.82 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.85 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.27 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.779 | Crippen Calculated Property | |
| McVol | 193.430 | ml/mol | McGowan Calculated Property |
| Pc | 1942.37 | kPa | Joback Calculated Property |
| Inp | 1508.00 | NIST | |
| Tboil | 534.71 | K | Relay (1.0) Calculated Property |
| Tc | 740.81 | K | Relay (1.0) Calculated Property |
| Tfus | 288.03 | K | Relay (1.0) Calculated Property |
| Vc | 0.691 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [559.53; 608.66] | J/mol×K | [723.93; 925.36] | 
|
| Cp,gas | 559.53 | J/mol×K | 723.93 | Joback Calculated Property |
| Cp,gas | 569.63 | J/mol×K | 757.50 | Joback Calculated Property |
| Cp,gas | 578.87 | J/mol×K | 791.07 | Joback Calculated Property |
| Cp,gas | 587.32 | J/mol×K | 824.65 | Joback Calculated Property |
| Cp,gas | 595.05 | J/mol×K | 858.22 | Joback Calculated Property |
| Cp,gas | 602.14 | J/mol×K | 891.79 | Joback Calculated Property |
| Cp,gas | 608.66 | J/mol×K | 925.36 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Methyl-3-nitrobenzyl alcohol, heptafluorobutyrate.
Sources
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