- InChI
- InChI=1S/C22H32BrFO4/c1-2-3-4-11-16-27-21(25)12-9-7-5-6-8-10-13-22(26)28-20-15-14-18(24)17-19(20)23/h14-15,17H,2-13,16H2,1H3
- InChI Key
- GWSBYRSXSLKNQE-UHFFFAOYSA-N
- Formula
- C22H32BrFO4
- SMILES
-
CCCCCCOC(=O)CCCCCCCCC(=O)Oc1cc
c(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° | -420.82 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -943.20 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 59.94 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 92.10 | kJ/mol | Joback Calculated Property |
| log10WS | -8.00 | Crippen Calculated Property | |
| logPoct/wat | 6.738 | Crippen Calculated Property | |
| McVol | 331.230 | ml/mol | McGowan Calculated Property |
| Pc | 1178.47 | kPa | Joback Calculated Property |
| Inp | [2963.00; 2963.00] |
|
|
| Inp | 2963.00 | NIST | |
| Inp | 2963.00 | NIST | |
| Tboil | 957.41 | K | Joback Calculated Property |
| Tc | 1172.78 | K | Joback Calculated Property |
| Tfus | 593.87 | K | Joback Calculated Property |
| Vc | 1.288 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1043.77; 1113.09] | J/mol×K | [957.41; 1172.78] |
|
| Cp,gas | 1043.77 | J/mol×K | 957.41 | Joback Calculated Property |
| Cp,gas | 1058.33 | J/mol×K | 993.31 | Joback Calculated Property |
| Cp,gas | 1071.63 | J/mol×K | 1029.20 | Joback Calculated Property |
| Cp,gas | 1083.72 | J/mol×K | 1065.10 | Joback Calculated Property |
| Cp,gas | 1094.64 | J/mol×K | 1100.99 | Joback Calculated Property |
| Cp,gas | 1104.41 | J/mol×K | 1136.89 | Joback Calculated Property |
| Cp,gas | 1113.09 | J/mol×K | 1172.78 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Sebacic acid, 2-bromo-4-fluorophenyl hexyl ester.
Sources
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