- InChI
- InChI=1S/C20H20FNO6/c1-13(2)5-4-10-27-19(23)14-6-3-7-15(11-14)20(24)28-18-12-16(21)8-9-17(18)22(25)26/h3,6-9,11-13H,4-5,10H2,1-2H3
- InChI Key
- MFJXCJOKGOKSLM-UHFFFAOYSA-N
- Formula
- C20H20FNO6
- SMILES
-
CC(C)CCCOC(=O)c1cccc(C(=O)Oc2c
c(F)ccc2[N+](=O)[O-])c1 - Molecular Weight1
- 389.37
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -316.09 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -719.23 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 50.96 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 100.35 | kJ/mol | Joback Calculated Property |
| log10WS | -6.63 | Crippen Calculated Property | |
| logPoct/wat | 4.546 | Crippen Calculated Property | |
| McVol | 279.210 | ml/mol | McGowan Calculated Property |
| Pc | 1660.55 | kPa | Joback Calculated Property |
| Inp | [2906.00; 2906.00] |
|
|
| Inp | 2906.00 | NIST | |
| Inp | 2906.00 | NIST | |
| Tboil | 1028.55 | K | Joback Calculated Property |
| Tc | 1271.26 | K | Joback Calculated Property |
| Tfus | 679.08 | K | Joback Calculated Property |
| Vc | 1.081 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [881.33; 916.37] | J/mol×K | [1028.55; 1271.26] |
|
| Cp,gas | 881.33 | J/mol×K | 1028.55 | Joback Calculated Property |
| Cp,gas | 890.66 | J/mol×K | 1069.00 | Joback Calculated Property |
| Cp,gas | 898.54 | J/mol×K | 1109.45 | Joback Calculated Property |
| Cp,gas | 905.01 | J/mol×K | 1149.90 | Joback Calculated Property |
| Cp,gas | 910.11 | J/mol×K | 1190.36 | Joback Calculated Property |
| Cp,gas | 913.89 | J/mol×K | 1230.81 | Joback Calculated Property |
| Cp,gas | 916.37 | J/mol×K | 1271.26 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, isohexyl 2-nitro-5-fluorophenyl ester.
Sources
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