- InChI
- InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H
- InChI Key
- CEOCDNVZRAIOQZ-UHFFFAOYSA-N
- Formula
- C6HCl5
- SMILES
- Clc1cc(Cl)c(Cl)c(Cl)c1Cl
- Molecular Weight1
- 250.34
- CAS
- 608-93-5
- Other Names
-
- 1,2,3,4,5-pentachlorobenzene
- PCP
- QCB
- Rcra waste number U183
- pentachlorobenzene
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- EA : Electron affinity (eV).
- 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).
- ΔsubH° : Enthalpy of sublimation at standard conditions (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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (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 | 0.4453 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -2502.10 ± 0.80 | kJ/mol | NIST |
| EA | 0.73 ± 0.09 | eV | NIST |
| ΔfH°gas | -40.00 ± 8.70 | kJ/mol | NIST |
| ΔfusH° | 24.77 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 87.10 ± 0.40 | kJ/mol | NIST |
| ΔvapH° | 67.70 | kJ/mol | NIST |
| IE | [8.80; 9.21] | eV |
|
| IE | 8.80 | eV | NIST |
| IE | 9.21 ± 0.03 | eV | NIST |
| IE | 9.11 | eV | NIST |
| log10WS | [-5.65; -5.65] |
|
|
| log10WS | -5.65 | Aq. Solubility Prediction | |
| log10WS | -5.65 | Estimated Solubility | |
| logPoct/wat | 4.954 | Crippen Calculated Property | |
| McVol | 132.840 | ml/mol | McGowan Calculated Property |
| Pc | 3427.87 | kPa | Joback Calculated Property |
| Inp | [254.80; 1546.00] |
|
|
| Inp | 1527.40 | NIST | |
| Inp | 1514.40 | NIST | |
| Inp | 1514.40 | NIST | |
| Inp | 1523.20 | NIST | |
| Inp | 1505.24 | NIST | |
| Inp | 1466.57 | NIST | |
| Inp | 1484.65 | NIST | |
| Inp | 1496.00 | NIST | |
| Inp | 1525.00 | NIST | |
| Inp | 1496.00 | NIST | |
| Inp | 1505.00 | NIST | |
| Inp | 1525.00 | NIST | |
| Inp | 1487.83 | NIST | |
| Inp | 1502.28 | NIST | |
| Inp | 1510.54 | NIST | |
| Inp | 1504.00 | NIST | |
| Inp | 1492.00 | NIST | |
| Inp | 1496.00 | NIST | |
| Inp | 1483.00 | NIST | |
| Inp | 1509.00 | NIST | |
| Inp | 1478.00 | NIST | |
| Inp | 1496.00 | NIST | |
| Inp | 1546.00 | NIST | |
| Inp | 1501.00 | NIST | |
| Inp | 1504.00 | NIST | |
| Inp | Outlier 262.00 | NIST | |
| Inp | Outlier 260.10 | NIST | |
| Inp | Outlier 260.09 | NIST | |
| Inp | Outlier 255.63 | NIST | |
| Inp | Outlier 254.80 | NIST | |
| Inp | 1509.00 | NIST | |
| Inp | 1496.00 | NIST | |
| Inp | 1527.40 | NIST | |
| Inp | 1466.57 | NIST | |
| Inp | 1505.00 | NIST | |
| Inp | 1487.83 | NIST | |
| Inp | Outlier 262.00 | NIST | |
| I | [1998.10; 2061.39] |
|
|
| I | 1998.10 | NIST | |
| I | 2026.20 | NIST | |
| I | 2059.80 | NIST | |
| I | 1999.00 | NIST | |
| I | 2027.00 | NIST | |
| I | 2061.39 | NIST | |
| I | 2037.50 | NIST | |
| I | 2056.73 | NIST | |
| I | 2028.86 | NIST | |
| Tboil | 550.20 | K | NIST |
| Tc | 809.77 | K | Relay (1.0) Calculated Property |
| Tfus | 357.70 ± 0.20 | K | NIST |
| Ttriple | 357.00 ± 0.03 | K | NIST |
| Vc | 0.497 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | [20.10; 20.60] | kJ/mol | [357.00; 357.70] |
|
| ΔfusH | 20.10 | kJ/mol | 357.00 | NIST |
| ΔfusH | 20.60 | kJ/mol | 357.70 | NIST |
| ΔfusH | 20.60 | kJ/mol | 357.70 | NIST |
| ΔvapH | [62.10; 66.00] | kJ/mol | [357.00; 460.00] |
|
| ΔvapH | 66.00 | kJ/mol | 357.00 | NIST |
| ΔvapH | 62.10 | kJ/mol | 460.00 | NIST |
| ΔfusS | 56.30 | J/mol×K | 357.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [152.73; 239.54] | 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 | 8.51800e+01 | |||
| Coefficient B | 2.90900e-01 | |||
| Coefficient C | -1.67640e-04 | |||
| Coefficient D | 3.11000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 152.73 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 168.49 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 182.49 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 194.83 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 205.61 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 214.92 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 222.88 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 229.57 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 235.09 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 239.54 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0014606; 0.0002803] | Pa×s | [357.70; 575.48] |
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 | -1.08912e+01 | |||
| Coefficient B | 1.56038e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 357.70 | |||
| Temperature range, max. | 575.48 | |||
| η | 0.0014606 | Pa×s | 357.70 | Calculated Property |
| η | 0.0011079 | Pa×s | 381.90 | Calculated Property |
| η | 0.0008685 | Pa×s | 406.10 | Calculated Property |
| η | 0.0006997 | Pa×s | 430.29 | Calculated Property |
| η | 0.0005768 | Pa×s | 454.49 | Calculated Property |
| η | 0.0004849 | Pa×s | 478.69 | Calculated Property |
| η | 0.0004145 | Pa×s | 502.89 | Calculated Property |
| η | 0.0003595 | Pa×s | 527.09 | Calculated Property |
| η | 0.0003157 | Pa×s | 551.29 | Calculated Property |
| η | 0.0002803 | Pa×s | 575.48 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [417.16; 583.37] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.43191e+01 | |||
| Coefficient B | -4.18161e+03 | |||
| Coefficient C | -1.19138e+02 | |||
| Temperature range, min. | 417.16 | |||
| Temperature range, max. | 583.37 | |||
| Pvap | 1.33 | kPa | 417.16 | Calculated Property |
| Pvap | 3.02 | kPa | 435.63 | Calculated Property |
| Pvap | 6.27 | kPa | 454.10 | Calculated Property |
| Pvap | 12.03 | kPa | 472.56 | Calculated Property |
| Pvap | 21.65 | kPa | 491.03 | Calculated Property |
| Pvap | 36.85 | kPa | 509.50 | Calculated Property |
| Pvap | 59.79 | kPa | 527.97 | Calculated Property |
| Pvap | 93.02 | kPa | 546.43 | Calculated Property |
| Pvap | 139.53 | kPa | 564.90 | Calculated Property |
| Pvap | 202.65 | kPa | 583.37 | Calculated Property |
| Pvap | [0.13; 99.87] | kPa | [371.80; 549.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.71312e+01 | |||
| Coefficient B | -6.42397e+03 | |||
| Coefficient C | -3.62020e+01 | |||
| Reference | Stull, 1947 | |||
| Temperature range, min. | 371.80 | |||
| Temperature range, max. | 549.00 | |||
| Pvap | 0.13 | kPa | 371.80 | Calculated Property |
| Pvap | 0.39 | kPa | 391.49 | Calculated Property |
| Pvap | 1.00 | kPa | 411.18 | Calculated Property |
| Pvap | 2.35 | kPa | 430.87 | Calculated Property |
| Pvap | 5.09 | kPa | 450.56 | Calculated Property |
| Pvap | 10.29 | kPa | 470.24 | Calculated Property |
| Pvap | 19.55 | kPa | 489.93 | Calculated Property |
| Pvap | 35.23 | kPa | 509.62 | Calculated Property |
| Pvap | 60.56 | kPa | 529.31 | Calculated Property |
| Pvap | 99.87 | kPa | 549.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, pentachloro-.
Mixtures
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Determination of Henry's Law Constant Using Diffusion in Air and Water Boundary Layers
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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