![Dibenzo[b,e][1,4]dioxin, 1,2,3,4-tetrachloro-](/cid/19-507-8/Dibenzo-b-e-1-4-dioxin-1-2-3-4-tetrachloro.png "Dibenzo[b,e][1,4]dioxin, 1,2,3,4-tetrachloro-")
- InChI
- InChI=1S/C12H4Cl4O2/c13-7-8(14)10(16)12-11(9(7)15)17-5-3-1-2-4-6(5)18-12/h1-4H
- InChI Key
- DJHHDLMTUOLVHY-UHFFFAOYSA-N
- Formula
- C12H4Cl4O2
- SMILES
-
Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1cccc
c1O2 - Molecular Weight1
- 321.97
- CAS
- 30746-58-8
- Other Names
-
- 1,2,3,4-Tcdd
- 1,2,3,4-Tetrachlorodibenzo-p-dioxin
- 1,2,3,4-Tetrachlorodibenzo-para-dioxin
- 1,2,3,4-Tetrachlorodibenzo[b,e] [1,4]dioxin
- 1,2,3,4-Tetrachlorodibenzodioxin
- Dibenzo-p-dioxin, 1,2,3,4-tetrachloro-
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -78.30 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 44.49 | kJ/mol | Joback Calculated Property |
| IE | 8.07 | eV | Relay (1.0) Calculated Property |
| log10WS | -8.77 | Aq. Solubility Prediction | |
| logPoct/wat | 6.198 | Crippen Calculated Property | |
| McVol | 182.260 | ml/mol | McGowan Calculated Property |
| Inp | [386.06; 2402.00] |
|
|
| Inp | 2340.00 | NIST | |
| Inp | 2340.00 | NIST | |
| Inp | 2379.00 | NIST | |
| Inp | 2379.00 | NIST | |
| Inp | 2379.00 | NIST | |
| Inp | 2379.00 | NIST | |
| Inp | 2402.00 | NIST | |
| Inp | 2402.00 | NIST | |
| Inp | Outlier 386.06 | NIST | |
| Inp | Outlier 386.06 | NIST | |
| Inp | 2379.00 | NIST | |
| Inp | 2340.00 | NIST | |
| Tfus | 492.73 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔsubH | 111.30 ± 1.40 | kJ/mol | 390.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [228.36; 426.55] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 4.51100e+01 | |||
| Coefficient B | 8.37200e-01 | |||
| Coefficient C | -6.64960e-04 | |||
| Coefficient D | 2.09200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 228.36 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 267.33 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 300.52 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 328.59 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 352.20 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 372.01 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 388.69 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 402.90 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 415.30 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 426.55 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0011898; 0.0005318] | Pa×s | [551.48; 724.78] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.01015e+01 | |||
| Coefficient B | 1.85714e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 551.48 | |||
| Temperature range, max. | 724.78 | |||
| η | 0.0011898 | Pa×s | 551.48 | Calculated Property |
| η | 0.0010620 | Pa×s | 570.74 | Calculated Property |
| η | 0.0009550 | Pa×s | 589.99 | Calculated Property |
| η | 0.0008646 | Pa×s | 609.25 | Calculated Property |
| η | 0.0007875 | Pa×s | 628.50 | Calculated Property |
| η | 0.0007213 | Pa×s | 647.76 | Calculated Property |
| η | 0.0006640 | Pa×s | 667.01 | Calculated Property |
| η | 0.0006141 | Pa×s | 686.27 | Calculated Property |
| η | 0.0005704 | Pa×s | 705.53 | Calculated Property |
| η | 0.0005318 | Pa×s | 724.78 | Calculated Property |
Similar Compounds
Find more compounds similar to Dibenzo[b,e][1,4]dioxin, 1,2,3,4-tetrachloro-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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