- InChI
- InChI=1S/C17H11Cl2F5O3/c18-8-3-4-11(10(19)6-8)26-5-1-2-12(25)27-7-9-13(20)15(22)17(24)16(23)14(9)21/h3-4,6H,1-2,5,7H2
- InChI Key
- PNIWBAIIZMIMHJ-UHFFFAOYSA-N
- Formula
- C17H11Cl2F5O3
- SMILES
-
O=C(CCCOc1ccc(Cl)cc1Cl)OCc1c(F
)c(F)c(F)c(F)c1F - Molecular Weight1
- 429.17
- Other Names
-
- 2,4-DB, PFB ester
- 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° | -1087.16 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1390.49 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 52.91 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 78.87 | kJ/mol | Joback Calculated Property |
| log10WS | -7.27 | Crippen Calculated Property | |
| logPoct/wat | 5.591 | Crippen Calculated Property | |
| McVol | 249.510 | ml/mol | McGowan Calculated Property |
| Pc | 1522.31 | kPa | Joback Calculated Property |
| Inp | [2314.00; 2323.00] |
|
|
| Inp | 2319.00 | NIST | |
| Inp | 2323.00 | NIST | |
| Inp | 2314.00 | NIST | |
| Inp | 2319.00 | NIST | |
| Inp | 2314.00 | NIST | |
| Tboil | 846.50 | K | Joback Calculated Property |
| Tc | 1050.67 | K | Joback Calculated Property |
| Tfus | 579.01 | K | Joback Calculated Property |
| Vc | 1.002 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [676.72; 724.87] | J/mol×K | [846.50; 1050.67] |
|
| Cp,gas | 676.72 | J/mol×K | 846.50 | Joback Calculated Property |
| Cp,gas | 687.00 | J/mol×K | 880.53 | Joback Calculated Property |
| Cp,gas | 696.38 | J/mol×K | 914.56 | Joback Calculated Property |
| Cp,gas | 704.86 | J/mol×K | 948.59 | Joback Calculated Property |
| Cp,gas | 712.43 | J/mol×K | 982.61 | Joback Calculated Property |
| Cp,gas | 719.10 | J/mol×K | 1016.64 | Joback Calculated Property |
| Cp,gas | 724.87 | J/mol×K | 1050.67 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2,4-DB, PFB.
Sources
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