- InChI
- InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)5(9)2-3/h1-2H
- InChI Key
- QZYNWJQFTJXIRN-UHFFFAOYSA-N
- Formula
- C6H2Cl4
- SMILES
- Clc1cc(Cl)c(Cl)c(Cl)c1
- Molecular Weight1
- 215.89
- CAS
- 634-90-2
- Other Names
-
- 1,2,3,5-Tetrachlorobenzene
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°solid | -2634.28 ± 0.48 | kJ/mol | NIST |
| ΔfH°gas | -34.90 | kJ/mol | NIST |
| ΔfusH° | 20.96 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [59.66; 79.60] | kJ/mol |
|
| ΔsubH° | 79.60 ± 0.30 | kJ/mol | NIST |
| ΔsubH° | 59.66 | kJ/mol | NIST |
| ΔvapH° | 60.70 | kJ/mol | NIST |
| IE | [9.02; 9.26] | eV |
|
| IE | 9.02 | eV | NIST |
| IE | 9.26 ± 0.03 | eV | NIST |
| IE | 9.16 | eV | NIST |
| log10WS | [-4.65; -4.63] |
|
|
| log10WS | -4.65 | Aq. Solubility Prediction | |
| log10WS | -4.63 | Estimated Solubility | |
| logPoct/wat | 4.300 | Crippen Calculated Property | |
| McVol | 120.600 | ml/mol | McGowan Calculated Property |
| Inp | [221.30; 1369.00] |
|
|
| Inp | 1338.20 | NIST | |
| Inp | 1338.20 | NIST | |
| Inp | 1353.80 | NIST | |
| Inp | 1331.00 | NIST | |
| Inp | 1331.36 | NIST | |
| Inp | 1299.65 | NIST | |
| Inp | 1314.62 | NIST | |
| Inp | 1326.00 | NIST | |
| Inp | 1344.00 | NIST | |
| Inp | 1326.00 | NIST | |
| Inp | 1329.00 | NIST | |
| Inp | 1344.00 | NIST | |
| Inp | 1304.58 | NIST | |
| Inp | 1313.21 | NIST | |
| Inp | 1320.19 | NIST | |
| Inp | 1317.00 | NIST | |
| Inp | 1309.00 | NIST | |
| Inp | 1306.00 | NIST | |
| Inp | 1301.00 | NIST | |
| Inp | 1317.00 | NIST | |
| Inp | 1294.00 | NIST | |
| Inp | 1326.00 | NIST | |
| Inp | 1348.00 | NIST | |
| Inp | 1317.00 | NIST | |
| Inp | 1357.00 | NIST | |
| Inp | 1369.00 | NIST | |
| Inp | Outlier 228.00 | NIST | |
| Inp | Outlier 221.30 | NIST | |
| Inp | 1317.00 | NIST | |
| Inp | 1326.00 | NIST | |
| Inp | 1304.58 | NIST | |
| Inp | 1306.00 | NIST | |
| Inp | Outlier 228.00 | NIST | |
| Inp | 1301.00 | NIST | |
| Inp | 1338.20 | NIST | |
| Inp | 1299.65 | NIST | |
| Inp | 1329.00 | NIST | |
| Ip | [1754.00; 1824.00] |
|
|
| Ip | 1790.60 | NIST | |
| Ip | 1823.70 | NIST | |
| Ip | 1754.00 | NIST | |
| Ip | 1754.00 | NIST | |
| Ip | 1786.00 | NIST | |
| Ip | 1824.00 | NIST | |
| Ip | 1813.33 | NIST | |
| Ip | 1802.65 | NIST | |
| Ip | 1782.97 | NIST | |
| Ip | 1790.60 | NIST | |
| Ip | 1824.00 | NIST | |
| Ip | 1813.33 | NIST | |
| Tboil | 519.20 | K | NIST |
| Tfus | [323.90; 326.65] | K |
|
| Tfus | 326.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 326.65 | K | Aq. Solubility Prediction |
| Tfus | 323.90 ± 0.20 | K | NIST |
| Ttriple | 323.77 ± 0.01 | K | NIST |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | [18.32; 19.00] | kJ/mol | [323.77; 323.90] |
|
| ΔfusH | 18.32 | kJ/mol | 323.77 | NIST |
| ΔfusH | 19.00 | kJ/mol | 323.90 | NIST |
| ΔfusH | 19.00 | kJ/mol | 323.90 | NIST |
| ΔvapH | 51.10 | kJ/mol | 425.00 | NIST |
| ΔfusS | 56.60 | J/mol×K | 323.77 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [136.78; 234.31] | 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 | 5.79900e+01 | |||
| Coefficient B | 3.43600e-01 | |||
| Coefficient C | -2.14280e-04 | |||
| Coefficient D | 4.70000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 136.78 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 154.81 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 170.70 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 184.58 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 196.63 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 206.97 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 215.76 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 223.15 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 229.28 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 234.31 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0016365; 0.0002797] | Pa×s | [325.57; 542.01] |
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 | -1.08392e+01 | |||
| Coefficient B | 1.44032e+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. | 325.57 | |||
| Temperature range, max. | 542.01 | |||
| η | 0.0016365 | Pa×s | 325.57 | Calculated Property |
| η | 0.0012072 | Pa×s | 349.62 | Calculated Property |
| η | 0.0009260 | Pa×s | 373.67 | Calculated Property |
| η | 0.0007335 | Pa×s | 397.71 | Calculated Property |
| η | 0.0005966 | Pa×s | 421.76 | Calculated Property |
| η | 0.0004962 | Pa×s | 445.81 | Calculated Property |
| η | 0.0004206 | Pa×s | 469.86 | Calculated Property |
| η | 0.0003623 | Pa×s | 493.91 | Calculated Property |
| η | 0.0003164 | Pa×s | 517.96 | Calculated Property |
| η | 0.0002797 | Pa×s | 542.01 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [381.00; 554.29] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.38783e+01 | |||
| Coefficient B | -4.01603e+03 | |||
| Coefficient C | -8.55010e+01 | |||
| Temperature range, min. | 381.00 | |||
| Temperature range, max. | 554.29 | |||
| Pvap | 1.33 | kPa | 381.00 | Calculated Property |
| Pvap | 3.06 | kPa | 400.25 | Calculated Property |
| Pvap | 6.39 | kPa | 419.51 | Calculated Property |
| Pvap | 12.30 | kPa | 438.76 | Calculated Property |
| Pvap | 22.14 | kPa | 458.02 | Calculated Property |
| Pvap | 37.61 | kPa | 477.27 | Calculated Property |
| Pvap | 60.80 | kPa | 496.53 | Calculated Property |
| Pvap | 94.14 | kPa | 515.78 | Calculated Property |
| Pvap | 140.41 | kPa | 535.04 | Calculated Property |
| Pvap | 202.65 | kPa | 554.29 | Calculated Property |
| Pvap | [0.14; 98.08] | kPa | [331.40; 519.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.51506e+01 | |||
| Coefficient B | -5.16182e+03 | |||
| Coefficient C | -3.04130e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 331.40 | |||
| Temperature range, max. | 519.00 | |||
| Pvap | 0.14 | kPa | 331.40 | Calculated Property |
| Pvap | 0.41 | kPa | 352.24 | Calculated Property |
| Pvap | 1.09 | kPa | 373.09 | Calculated Property |
| Pvap | 2.59 | kPa | 393.93 | Calculated Property |
| Pvap | 5.59 | kPa | 414.78 | Calculated Property |
| Pvap | 11.16 | kPa | 435.62 | Calculated Property |
| Pvap | 20.81 | kPa | 456.47 | Calculated Property |
| Pvap | 36.61 | kPa | 477.31 | Calculated Property |
| Pvap | 61.25 | kPa | 498.16 | Calculated Property |
| Pvap | 98.08 | kPa | 519.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1,2,3,5-tetrachloro-.
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, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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