- InChI
- InChI=1S/C12H3Cl7/c13-4-1-2-5(6(14)3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H
- InChI Key
- DJEUXBQAKBLKPO-UHFFFAOYSA-N
- Formula
- C12H3Cl7
- SMILES
-
Clc1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl
)c2Cl)c(Cl)c1 - Molecular Weight1
- 395.32
- CAS
- 74472-47-2
- Other Names
-
- 1,2,3,4,5-pentachloro-6-(2,4-dichlorophenyl)benzene
- 2,2',3,4,4',5',6-PCB
- 2,2',3,4,4',5,6-Heptachlorobiphenyl
- PCB 181
- 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 | 0.5996 | Relay (1.0) Calculated Property | |
| ΔfG° | 124.06 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 59.68 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 41.57 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 107.00 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.57 | eV | Relay (1.0) Calculated Property |
| log10WS | [-7.92; -7.92] |
|
|
| log10WS | -7.92 | Aq. Solubility Prediction | |
| log10WS | -7.92 | Estimated Solubility | |
| logPoct/wat | 7.927 | Crippen Calculated Property | |
| McVol | 218.100 | ml/mol | McGowan Calculated Property |
| Pc | 2329.27 | kPa | Joback Calculated Property |
| Tboil | 657.66 | K | Relay (1.0) Calculated Property |
| Tc | 962.10 | K | Relay (1.0) Calculated Property |
| Tfus | 422.72 | K | Relay (1.0) Calculated Property |
| Vc | 0.781 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [415.14; 446.42] | J/mol×K | [824.19; 1096.84] |
|
| Cp,gas | 415.14 | J/mol×K | 824.19 | Joback Calculated Property |
| Cp,gas | 422.07 | J/mol×K | 869.63 | Joback Calculated Property |
| Cp,gas | 428.26 | J/mol×K | 915.07 | Joback Calculated Property |
| Cp,gas | 433.75 | J/mol×K | 960.51 | Joback Calculated Property |
| Cp,gas | 438.58 | J/mol×K | 1005.96 | Joback Calculated Property |
| Cp,gas | 442.79 | J/mol×K | 1051.40 | Joback Calculated Property |
| Cp,gas | 446.42 | J/mol×K | 1096.84 | Joback Calculated Property |
| η | [0.0001272; 0.0004373] | Pa×s | [574.92; 824.19] |
|
| η | 0.0004373 | Pa×s | 574.92 | Joback Calculated Property |
| η | 0.0003321 | Pa×s | 616.47 | Joback Calculated Property |
| η | 0.0002611 | Pa×s | 658.01 | Joback Calculated Property |
| η | 0.0002113 | Pa×s | 699.56 | Joback Calculated Property |
| η | 0.0001750 | Pa×s | 741.10 | Joback Calculated Property |
| η | 0.0001479 | Pa×s | 782.64 | Joback Calculated Property |
| η | 0.0001272 | Pa×s | 824.19 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1,1'-Biphenyl, 2,2',3,4,4',5,6-Heptachloro-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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