- InChI
- InChI=1S/C12H5Cl5/c13-8-7(6-4-2-1-3-5-6)9(14)11(16)12(17)10(8)15/h1-5H
- InChI Key
- GGMPTLAAIUQMIE-UHFFFAOYSA-N
- Formula
- C12H5Cl5
- SMILES
-
Clc1c(Cl)c(Cl)c(-c2ccccc2)c(Cl
)c1Cl - Molecular Weight1
- 326.43
- CAS
- 18259-05-7
- Other Names
-
- 1,2,3,4,5-pentachloro-6-phenylbenzene
- 2,3,4,5,6-PCB
- 2,3,4,5,6-pentachloro-1,1'-biphenyl
- 2,3,4,5,6-pentachlorobiphenyl
- PCB 116
- biphenyl, 2,3,4,5,6-pentachloro-
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (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).
- 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 |
|---|---|---|---|
| ω | 0.5240 | Relay (1.0) Calculated Property | |
| ΔfG° | 167.18 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 135.62 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.96 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 93.71 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.45 | eV | Relay (1.0) Calculated Property |
| log10WS | [-7.92; -7.92] |
|
|
| log10WS | -7.92 | Aq. Solubility Prediction | |
| log10WS | -7.92 | Estimated Solubility | |
| logPoct/wat | 6.621 | Crippen Calculated Property | |
| McVol | 193.620 | ml/mol | McGowan Calculated Property |
| Pc | 2581.96 | kPa | Joback Calculated Property |
| Inp | [2081.00; 2110.00] |
|
|
| Inp | 2081.00 | NIST | |
| Inp | 2081.00 | NIST | |
| Inp | 2110.00 | NIST | |
| Tboil | 640.19 | K | Relay (1.0) Calculated Property |
| Tc | 922.11 | K | Relay (1.0) Calculated Property |
| Tfus | 397.60 ± 0.20 | K | NIST |
| Vc | 0.702 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | [21.80; 21.80] | kJ/mol | [397.60; 397.60] |
|
| ΔfusH | 21.80 | kJ/mol | 397.60 | NIST |
| ΔfusH | 21.80 | kJ/mol | 397.60 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [225.31; 427.52] | 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 | 6.01200e+01 | |||
| Coefficient B | 7.22500e-01 | |||
| Coefficient C | -4.58200e-04 | |||
| Coefficient D | 1.03100e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 225.31 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 262.94 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 296.02 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 324.87 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 349.83 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 371.21 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 389.34 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 404.56 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 417.17 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 427.52 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0018195; 0.0001797] | Pa×s | [397.60; 705.94] |
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 | -1.16098e+01 | |||
| Coefficient B | 2.10750e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 397.60 | |||
| Temperature range, max. | 705.94 | |||
| η | 0.0018195 | Pa×s | 397.60 | Calculated Property |
| η | 0.0011949 | Pa×s | 431.86 | Calculated Property |
| η | 0.0008347 | Pa×s | 466.12 | Calculated Property |
| η | 0.0006125 | Pa×s | 500.38 | Calculated Property |
| η | 0.0004676 | Pa×s | 534.64 | Calculated Property |
| η | 0.0003688 | Pa×s | 568.90 | Calculated Property |
| η | 0.0002988 | Pa×s | 603.16 | Calculated Property |
| η | 0.0002477 | Pa×s | 637.42 | Calculated Property |
| η | 0.0002092 | Pa×s | 671.68 | Calculated Property |
| η | 0.0001797 | Pa×s | 705.94 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,1'-Biphenyl, 2,3,4,5,6-pentachloro-.
Mixtures
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Henry's Law Constants for Eleven Polychlorinated Biphenyls at 20 C
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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