- InChI
- InChI=1S/C12H7Cl3/c13-10-7-12(15)11(14)6-9(10)8-4-2-1-3-5-8/h1-7H
- InChI Key
- VGVIKVCCUATMNG-UHFFFAOYSA-N
- Formula
- C12H7Cl3
- SMILES
- Clc1cc(Cl)c(-c2ccccc2)cc1Cl
- Molecular Weight1
- 257.54
- CAS
- 15862-07-4
- Other Names
-
- 1,2,4-trichloro-5-phenylbenzene
- 2,4,5-Trichloro-1,1-biphenyl
- 2,4,5-Trichlorobiphenyl
- Biphenyl, 2,4,5-trichloro-
- PCB 29
- 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).
- ΔvapH : Enthalpy of vaporization 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).
- 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 | 0.4458 | Relay (1.0) Calculated Property | |
| ΔfG° | 210.30 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 128.15 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.34 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.08 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.36 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.27 | Aq. Solubility Prediction | |
| logPoct/wat | 5.314 | Crippen Calculated Property | |
| McVol | 169.140 | ml/mol | McGowan Calculated Property |
| Pc | 2878.12 | kPa | Joback Calculated Property |
| Inp | [1799.00; 1846.00] |
|
|
| Inp | 1799.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1846.00 | NIST | |
| Inp | 1812.10 | NIST | |
| Tboil | 597.78 | K | Relay (1.0) Calculated Property |
| Tc | 861.70 | K | Relay (1.0) Calculated Property |
| Tfus | [349.50; 349.92] | K |
|
| Tfus | 349.92 | K | Aq. Solubility Prediction |
| Tfus | 349.50 ± 0.20 | K | NIST |
| Vc | 0.618 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | [22.80; 22.80] | kJ/mol | [349.50; 349.50] |
|
| ΔfusH | 22.80 | kJ/mol | 349.50 | NIST |
| ΔfusH | 22.80 | kJ/mol | 349.50 | NIST |
| ΔvapH | 76.60 | kJ/mol | 368.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [193.40; 417.06] | 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 | 5.74000e+00 | |||
| Coefficient B | 8.27900e-01 | |||
| Coefficient C | -5.51480e-04 | |||
| Coefficient D | 1.34900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 193.40 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 235.58 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 272.44 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 304.39 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 331.87 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 355.30 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 375.10 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 391.72 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 405.56 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 417.06 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0022272; 0.0001952] | Pa×s | [349.71; 642.76] |
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 | -1.14468e+01 | |||
| Coefficient B | 1.86738e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 349.71 | |||
| Temperature range, max. | 642.76 | |||
| η | 0.0022272 | Pa×s | 349.71 | Calculated Property |
| η | 0.0014133 | Pa×s | 382.27 | Calculated Property |
| η | 0.0009632 | Pa×s | 414.83 | Calculated Property |
| η | 0.0006941 | Pa×s | 447.39 | Calculated Property |
| η | 0.0005229 | Pa×s | 479.95 | Calculated Property |
| η | 0.0004084 | Pa×s | 512.52 | Calculated Property |
| η | 0.0003285 | Pa×s | 545.08 | Calculated Property |
| η | 0.0002708 | Pa×s | 577.64 | Calculated Property |
| η | 0.0002279 | Pa×s | 610.20 | Calculated Property |
| η | 0.0001952 | Pa×s | 642.76 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,1'-Biphenyl, 2,4,5-trichloro-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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