- InChI
- InChI=1S/C22H21F5O4/c1-2-3-4-5-6-10-30-21(28)13-8-7-9-14(11-13)22(29)31-12-15-16(23)18(25)20(27)19(26)17(15)24/h7-9,11H,2-6,10,12H2,1H3
- InChI Key
- KENQWTRUQXOWFH-UHFFFAOYSA-N
- Formula
- C22H21F5O4
- SMILES
-
CCCCCCCOC(=O)c1cccc(C(=O)OCc2c
(F)c(F)c(F)c(F)c2F)c1 - Molecular Weight1
- 444.39
- 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° | -1140.49 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1563.32 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 59.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.32 | kJ/mol | Joback Calculated Property |
| log10WS | -8.24 | Crippen Calculated Property | |
| logPoct/wat | 5.866 | Crippen Calculated Property | |
| McVol | 297.050 | ml/mol | McGowan Calculated Property |
| Pc | 1196.48 | kPa | Joback Calculated Property |
| Inp | [2701.00; 2701.00] |
|
|
| Inp | 2701.00 | NIST | |
| Inp | 2701.00 | NIST | |
| Tboil | 934.93 | K | Joback Calculated Property |
| Tc | 1145.41 | K | Joback Calculated Property |
| Tfus | 612.93 | K | Joback Calculated Property |
| Vc | 1.190 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [927.67; 982.92] | J/mol×K | [934.93; 1145.41] |
|
| Cp,gas | 927.67 | J/mol×K | 934.93 | Joback Calculated Property |
| Cp,gas | 939.93 | J/mol×K | 970.01 | Joback Calculated Property |
| Cp,gas | 950.95 | J/mol×K | 1005.09 | Joback Calculated Property |
| Cp,gas | 960.74 | J/mol×K | 1040.17 | Joback Calculated Property |
| Cp,gas | 969.33 | J/mol×K | 1075.25 | Joback Calculated Property |
| Cp,gas | 976.72 | J/mol×K | 1110.33 | Joback Calculated Property |
| Cp,gas | 982.92 | J/mol×K | 1145.41 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, heptyl pentafluorobenzyl ester.
Sources
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