- InChI
- InChI=1S/C15H7Cl2F5O3/c16-6-1-2-9(8(17)3-6)24-5-10(23)25-4-7-11(18)13(20)15(22)14(21)12(7)19/h1-3H,4-5H2
- InChI Key
- PZSLTUFVPUDAQF-UHFFFAOYSA-N
- Formula
- C15H7Cl2F5O3
- SMILES
-
O=C(COc1ccc(Cl)cc1Cl)OCc1c(F)c
(F)c(F)c(F)c1F - Molecular Weight1
- 401.11
- CAS
- 68704-50-7
- Other Names
-
- 2,4-Dichlorophenoxyacetic acid, pentafluorophenylmethyl ester
- 2,4-D, PFB
- 2,4-D 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.
- I : 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° | -1104.00 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1349.21 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 47.73 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.42 | kJ/mol | Joback Calculated Property |
| log10WS | -6.43 | Crippen Calculated Property | |
| logPoct/wat | 4.811 | Crippen Calculated Property | |
| McVol | 221.330 | ml/mol | McGowan Calculated Property |
| Pc | 1778.84 | kPa | Joback Calculated Property |
| Inp | [2081.00; 2089.00] |
|
|
| Inp | 2083.00 | NIST | |
| Inp | 2089.00 | NIST | |
| Inp | 2081.00 | NIST | |
| Inp | 2081.00 | NIST | |
| Inp | 2083.00 | NIST | |
| I | [2980.00; 3021.00] |
|
|
| I | 2980.00 | NIST | |
| I | 2980.00 | NIST | |
| I | 3021.00 | NIST | |
| Tboil | 800.74 | K | Joback Calculated Property |
| Tc | 1005.61 | K | Joback Calculated Property |
| Tfus | 556.47 | K | Joback Calculated Property |
| Vc | 0.889 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [568.69; 613.61] | J/mol×K | [800.74; 1005.61] |
|
| Cp,gas | 568.69 | J/mol×K | 800.74 | Joback Calculated Property |
| Cp,gas | 578.18 | J/mol×K | 834.89 | Joback Calculated Property |
| Cp,gas | 586.88 | J/mol×K | 869.03 | Joback Calculated Property |
| Cp,gas | 594.77 | J/mol×K | 903.18 | Joback Calculated Property |
| Cp,gas | 601.87 | J/mol×K | 937.32 | Joback Calculated Property |
| Cp,gas | 608.15 | J/mol×K | 971.47 | Joback Calculated Property |
| Cp,gas | 613.61 | J/mol×K | 1005.61 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to (2,4-Dichlorophenoxy)acetic acid, pentafluorobenzyl ester.
Sources
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