- InChI
- InChI=1S/C22H32BrFO4/c1-17(2)10-9-15-27-21(25)11-7-5-3-4-6-8-12-22(26)28-20-14-13-18(24)16-19(20)23/h13-14,16-17H,3-12,15H2,1-2H3
- InChI Key
- JQPJFUKMAXOPBU-UHFFFAOYSA-N
- Formula
- C22H32BrFO4
- SMILES
-
CC(C)CCCOC(=O)CCCCCCCCC(=O)Oc1
ccc(F)cc1Br - Molecular Weight1
- 459.39
- 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° | -423.26 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -948.48 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 56.41 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 91.71 | kJ/mol | Joback Calculated Property |
| log10WS | -7.76 | Crippen Calculated Property | |
| logPoct/wat | 6.594 | Crippen Calculated Property | |
| McVol | 331.230 | ml/mol | McGowan Calculated Property |
| Pc | 1184.97 | kPa | Joback Calculated Property |
| Inp | [2918.00; 2918.00] |
|
|
| Inp | 2918.00 | NIST | |
| Inp | 2918.00 | NIST | |
| Tboil | 956.97 | K | Joback Calculated Property |
| Tc | 1172.77 | K | Joback Calculated Property |
| Tfus | 578.87 | K | Joback Calculated Property |
| Vc | 1.282 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1044.20; 1113.14] | J/mol×K | [956.97; 1172.77] |
|
| Cp,gas | 1044.20 | J/mol×K | 956.97 | Joback Calculated Property |
| Cp,gas | 1058.74 | J/mol×K | 992.94 | Joback Calculated Property |
| Cp,gas | 1072.00 | J/mol×K | 1028.90 | Joback Calculated Property |
| Cp,gas | 1084.04 | J/mol×K | 1064.87 | Joback Calculated Property |
| Cp,gas | 1094.88 | J/mol×K | 1100.83 | Joback Calculated Property |
| Cp,gas | 1104.57 | J/mol×K | 1136.80 | Joback Calculated Property |
| Cp,gas | 1113.14 | J/mol×K | 1172.77 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Sebacic acid, 2-bromo-4-fluorophenyl isohexyl ester.
Sources
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