- InChI
- InChI=1S/C15H6Cl3F5O3/c16-6-1-8(18)9(2-7(6)17)25-4-10(24)26-3-5-11(19)13(21)15(23)14(22)12(5)20/h1-2H,3-4H2
- InChI Key
- AZTNACJVFYOPLN-UHFFFAOYSA-N
- Formula
- C15H6Cl3F5O3
- SMILES
-
O=C(COc1cc(Cl)c(Cl)cc1Cl)OCc1c
(F)c(F)c(F)c(F)c1F - Molecular Weight1
- 435.56
- Other Names
-
- 2,4,5-T, 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° | -1125.56 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1376.42 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 51.54 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.47 | kJ/mol | Joback Calculated Property |
| log10WS | -7.11 | Crippen Calculated Property | |
| logPoct/wat | 5.465 | Crippen Calculated Property | |
| McVol | 233.570 | ml/mol | McGowan Calculated Property |
| Pc | 1703.31 | kPa | Joback Calculated Property |
| Inp | [2221.00; 2228.00] |
|
|
| Inp | 2222.00 | NIST | |
| Inp | 2228.00 | NIST | |
| Inp | 2221.00 | NIST | |
| I | [3336.00; 3366.00] |
|
|
| I | 3366.00 | NIST | |
| I | 3366.00 | NIST | |
| I | 3336.00 | NIST | |
| Tboil | 843.15 | K | Joback Calculated Property |
| Tc | 1052.95 | K | Joback Calculated Property |
| Tfus | 598.91 | K | Joback Calculated Property |
| Vc | 0.939 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [586.74; 624.67] | J/mol×K | [843.15; 1052.95] |
|
| Cp,gas | 586.74 | J/mol×K | 843.15 | Joback Calculated Property |
| Cp,gas | 595.17 | J/mol×K | 878.12 | Joback Calculated Property |
| Cp,gas | 602.77 | J/mol×K | 913.08 | Joback Calculated Property |
| Cp,gas | 609.53 | J/mol×K | 948.05 | Joback Calculated Property |
| Cp,gas | 615.44 | J/mol×K | 983.01 | Joback Calculated Property |
| Cp,gas | 620.49 | J/mol×K | 1017.98 | Joback Calculated Property |
| Cp,gas | 624.67 | J/mol×K | 1052.95 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2,4,5-T, PFB.
Sources
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