- InChI
- InChI=1S/C12H5Cl5/c13-6-4-9(16)12(10(17)5-6)11-7(14)2-1-3-8(11)15/h1-5H
- InChI Key
- MTCPZNVSDFCBBE-UHFFFAOYSA-N
- Formula
- C12H5Cl5
- SMILES
-
Clc1cc(Cl)c(-c2c(Cl)cccc2Cl)c(
Cl)c1 - Molecular Weight1
- 326.43
- CAS
- 56558-16-8
- Other Names
-
- 1,3,5-trichloro-2-(2,6-dichlorophenyl)benzene
- 2,2',4,6,6'-Pentachloro-1,1'-biphenyl
- 2,2',4,6,6'-Pentachlorobiphenyl
- 2,2,4,6,6'-PCB
- PCB 104
- 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).
- 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).
- 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 | 0.5237 | Relay (1.0) Calculated Property | |
| ΔfG° | 167.18 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 91.26 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.96 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.84 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.63 | eV | Relay (1.0) Calculated Property |
| log10WS | [-7.32; -7.32] |
|
|
| log10WS | -7.32 | Aq. Solubility Prediction | |
| log10WS | -7.32 | Estimated Solubility | |
| logPoct/wat | 6.621 | Crippen Calculated Property | |
| McVol | 193.620 | ml/mol | McGowan Calculated Property |
| Pc | 2581.96 | kPa | Joback Calculated Property |
| Tboil | 600.06 | K | Relay (1.0) Calculated Property |
| Tc | 897.63 | K | Relay (1.0) Calculated Property |
| Tfus | 358.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.690 | m3/kmol | Relay (1.0) Calculated Property |
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 | [0.0032622; 0.0001797] | Pa×s | [358.15; 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. | 358.15 | |||
| Temperature range, max. | 705.94 | |||
| η | 0.0032622 | Pa×s | 358.15 | Calculated Property |
| η | 0.0018392 | Pa×s | 396.79 | Calculated Property |
| η | 0.0011479 | Pa×s | 435.44 | Calculated Property |
| η | 0.0007737 | Pa×s | 474.08 | Calculated Property |
| η | 0.0005534 | Pa×s | 512.73 | Calculated Property |
| η | 0.0004149 | Pa×s | 551.37 | Calculated Property |
| η | 0.0003230 | Pa×s | 590.01 | Calculated Property |
| η | 0.0002593 | Pa×s | 628.66 | Calculated Property |
| η | 0.0002136 | Pa×s | 667.30 | Calculated Property |
| η | 0.0001797 | Pa×s | 705.94 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,1'-Biphenyl, 2,2',4,6,6'-Pentachloro-.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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