- InChI
- InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H
- InChI Key
- XKEFYDZQGKAQCN-UHFFFAOYSA-N
- Formula
- C6H3Cl3
- SMILES
- Clc1cc(Cl)cc(Cl)c1
- Molecular Weight1
- 181.45
- CAS
- 108-70-3
- Other Names
-
- 1,3,5-trichlorobenzene
- UN 2321
- s-trichlorobenzene
- sym-trichlorobenzene
- 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).
- ΔfH°solid : Solid phase 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).
- ΔsubH : Enthalpy of sublimation 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).
- Pvap : Vapor pressure (kPa).
- ρs : Solid Density (kg/m3).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°solid | [-2785.40; -2781.96] | kJ/mol |
|
| ΔcH°solid | -2785.40 ± 1.30 | kJ/mol | NIST |
| ΔcH°solid | -2781.96 ± 0.51 | kJ/mol | NIST |
| EA | 0.34 | eV | NIST |
| ΔfH°gas | [-13.36; -2.60] | kJ/mol |
|
| ΔfH°gas | -2.60 ± 1.40 | kJ/mol | NIST |
| ΔfH°gas | -13.36 | kJ/mol | NIST |
| ΔfH°solid | -75.30 ± 1.30 | kJ/mol | NIST |
| ΔfusH° | 17.56 | kJ/mol | Low-Temperature Heat Capacities and Derived Thermodynamic Functions of 1,4 Dichlorobenzene, 1,4 Dibromobenzene, 1,3,5 Trichlorobenzene, and 1,3,5 Tribromobenzene |
| ΔsubH° | [54.02; 72.70] | kJ/mol |
|
| ΔsubH° | 72.70 ± 0.50 | kJ/mol | NIST |
| ΔsubH° | 54.02 | kJ/mol | NIST |
| ΔsubH° | 72.70 ± 0.50 | kJ/mol | NIST |
| ΔvapH° | 59.00 | kJ/mol | NIST |
| IE | [9.20; 9.50] | eV |
|
| IE | 9.30 ± 0.06 | eV | NIST |
| IE | 9.20 | eV | NIST |
| IE | 9.32 ± 0.03 | eV | NIST |
| IE | 9.30 | eV | NIST |
| IE | 9.34 ± 0.02 | eV | NIST |
| IE | Outlier 9.50 ± 0.15 | eV | NIST |
| IE | 9.36 | eV | NIST |
| log10WS | [-4.54; -4.44] |
|
|
| log10WS | -4.54 | Aq. Solubility Prediction | |
| log10WS | -4.48 | Estimated Solubility | |
| log10WS | -4.44 | Rytting (2005) | |
| logPoct/wat | 3.647 | Crippen Calculated Property | |
| McVol | 108.360 | ml/mol | McGowan Calculated Property |
| Inp | [190.00; 1165.10] |
|
|
| Inp | Outlier 190.00 | NIST | |
| Inp | 1150.00 | NIST | |
| Inp | 1122.94 | NIST | |
| Inp | 1131.00 | NIST | |
| Inp | 1150.00 | NIST | |
| Inp | 1162.50 | NIST | |
| Inp | 1153.70 | NIST | |
| Inp | 1165.10 | NIST | |
| Inp | 1146.29 | NIST | |
| Inp | 1122.94 | NIST | |
| Inp | 1133.72 | NIST | |
| Inp | 1091.00 | NIST | |
| Inp | 1131.00 | NIST | |
| Inp | 1150.00 | NIST | |
| Inp | 1131.00 | NIST | |
| Inp | 1144.00 | NIST | |
| Inp | 1150.00 | NIST | |
| Inp | 1117.64 | NIST | |
| Inp | 1122.48 | NIST | |
| Inp | 1127.13 | NIST | |
| Inp | 1128.00 | NIST | |
| Inp | 1123.00 | NIST | |
| Inp | 1115.00 | NIST | |
| Inp | 1109.00 | NIST | |
| Inp | 1112.00 | NIST | |
| Inp | 1146.00 | NIST | |
| Inp | 1084.00 | NIST | |
| Inp | 1095.00 | NIST | |
| Inp | 1096.00 | NIST | |
| Inp | 1100.00 | NIST | |
| Inp | 1112.00 | NIST | |
| Inp | 1131.00 | NIST | |
| Inp | 1151.00 | NIST | |
| Inp | 1106.00 | NIST | |
| Inp | 1145.00 | NIST | |
| Inp | 1158.00 | NIST | |
| Inp | 1113.00 | NIST | |
| Inp | Outlier 190.00 | NIST | |
| Ip | [1515.00; 1590.00] |
|
|
| Ip | 1550.00 | NIST | |
| Ip | 1569.30 | NIST | |
| Ip | 1589.50 | NIST | |
| Ip | 1515.00 | NIST | |
| Ip | 1515.00 | NIST | |
| Ip | 1545.00 | NIST | |
| Ip | 1590.00 | NIST | |
| Ip | 1517.29 | NIST | |
| Ip | 1517.48 | NIST | |
| Ip | 1529.51 | NIST | |
| Ip | 1517.60 | NIST | |
| Ip | 1550.00 | NIST | |
| Ip | 1545.00 | NIST | |
| Tboil | 481.20 | K | NIST |
| Tfus | [334.45; 337.30] | K |
|
| Tfus | 337.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 337.30 | K | Aq. Solubility Prediction |
| Tfus | Outlier 334.45 ± 0.20 | K | NIST |
| Tfus | 336.30 ± 0.20 | K | NIST |
| Tfus | 336.70 ± 0.10 | K | NIST |
| Tfus | 336.20 ± 0.50 | 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 | [17.56; 18.20] | kJ/mol | [335.90; 336.70] |
|
| ΔfusH | 17.56 | kJ/mol | 335.90 | NIST |
| ΔfusH | 18.20 | kJ/mol | 336.70 | NIST |
| ΔfusH | 18.20 | kJ/mol | 336.70 | NIST |
| ΔsubH | 56.50 | kJ/mol | 291.50 | NIST |
| ΔvapH | [48.80; 51.70] | kJ/mol | [337.00; 409.00] |
|
| ΔvapH | 51.70 | kJ/mol | 337.00 | NIST |
| ΔvapH | 50.30 ± 0.10 | kJ/mol | 376.50 | NIST |
| ΔvapH | 48.80 | kJ/mol | 409.00 | NIST |
| ρs | 1446.70 | kg/m3 | 298.15 | Determination and thermodynamic modeling of solid-liquid phase equilibrium for 3,5-dichloroaniline in pure solvents and ternary 3,5-dichloroaniline + 1,3,5-trichlorobenzene + toluene system |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [120.82; 229.08] | 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 | 3.08000e+01 | |||
| Coefficient B | 3.96300e-01 | |||
| Coefficient C | -2.60920e-04 | |||
| Coefficient D | 6.29000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 120.82 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 141.13 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 158.90 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 174.34 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 187.65 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 199.01 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 208.64 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 216.73 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 223.47 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 229.08 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0010157; 0.0002711] | Pa×s | [336.73; 507.76] |
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 | -1.08130e+01 | |||
| Coefficient B | 1.32026e+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. | 336.73 | |||
| Temperature range, max. | 507.76 | |||
| η | 0.0010157 | Pa×s | 336.73 | Calculated Property |
| η | 0.0008237 | Pa×s | 355.73 | Calculated Property |
| η | 0.0006824 | Pa×s | 374.74 | Calculated Property |
| η | 0.0005757 | Pa×s | 393.74 | Calculated Property |
| η | 0.0004933 | Pa×s | 412.75 | Calculated Property |
| η | 0.0004286 | Pa×s | 431.75 | Calculated Property |
| η | 0.0003767 | Pa×s | 450.75 | Calculated Property |
| η | 0.0003346 | Pa×s | 469.76 | Calculated Property |
| η | 0.0003000 | Pa×s | 488.76 | Calculated Property |
| η | 0.0002711 | Pa×s | 507.76 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.66; 202.63] | kPa | [336.65; 514.68] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.37196e+01 | |||
| Coefficient B | -3.69674e+03 | |||
| Coefficient C | -7.50210e+01 | |||
| Temperature range, min. | 336.65 | |||
| Temperature range, max. | 514.68 | |||
| Pvap | 0.66 | kPa | 336.65 | Calculated Property |
| Pvap | 1.79 | kPa | 356.43 | Calculated Property |
| Pvap | 4.25 | kPa | 376.21 | Calculated Property |
| Pvap | 9.05 | kPa | 395.99 | Calculated Property |
| Pvap | 17.65 | kPa | 415.77 | Calculated Property |
| Pvap | 32.01 | kPa | 435.56 | Calculated Property |
| Pvap | 54.57 | kPa | 455.34 | Calculated Property |
| Pvap | 88.23 | kPa | 475.12 | Calculated Property |
| Pvap | 136.36 | kPa | 494.90 | Calculated Property |
| Pvap | 202.63 | kPa | 514.68 | Calculated Property |
| Pvap | [0.62; 102.50] | kPa | [336.15; 482.15] |
KDB Vapor Pressure Data
|
| Equation | ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K | |||
| Coefficient A | 6.93529e+01 | |||
| Coefficient B | -8.25027e+03 | |||
| Coefficient C | -7.86946e+00 | |||
| Coefficient D | 4.33587e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 336.15 | |||
| Temperature range, max. | 482.15 | |||
| Pvap | 0.62 | kPa | 336.15 | Calculated Property |
| Pvap | 1.39 | kPa | 352.37 | Calculated Property |
| Pvap | 2.87 | kPa | 368.59 | Calculated Property |
| Pvap | 5.53 | kPa | 384.82 | Calculated Property |
| Pvap | 10.05 | kPa | 401.04 | Calculated Property |
| Pvap | 17.34 | kPa | 417.26 | Calculated Property |
| Pvap | 28.59 | kPa | 433.48 | Calculated Property |
| Pvap | 45.26 | kPa | 449.71 | Calculated Property |
| Pvap | 69.18 | kPa | 465.93 | Calculated Property |
| Pvap | 102.50 | kPa | 482.15 | Calculated Property |
| Pvap | [0.66; 101.45] | kPa | [336.90; 481.60] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.52134e+01 | |||
| Coefficient B | -4.76016e+03 | |||
| Coefficient C | -3.22670e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 336.90 | |||
| Temperature range, max. | 481.60 | |||
| Pvap | 0.66 | kPa | 336.90 | Calculated Property |
| Pvap | 1.45 | kPa | 352.98 | Calculated Property |
| Pvap | 2.94 | kPa | 369.06 | Calculated Property |
| Pvap | 5.60 | kPa | 385.13 | Calculated Property |
| Pvap | 10.09 | kPa | 401.21 | Calculated Property |
| Pvap | 17.29 | kPa | 417.29 | Calculated Property |
| Pvap | 28.38 | kPa | 433.37 | Calculated Property |
| Pvap | 44.83 | kPa | 449.44 | Calculated Property |
| Pvap | 68.47 | kPa | 465.52 | Calculated Property |
| Pvap | 101.45 | kPa | 481.60 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1,3,5-trichloro-.
Mixtures
- Toluene + Benzenamine, 3,5-dichloro- + Benzene, 1,3,5-trichloro-
- 1-Propanol + Benzene, 1,3,5-trichloro-
- 2-Propanol + Benzene, 1,3,5-trichloro-
- 1-Butanol + Benzene, 1,3,5-trichloro-
- 1-Propanol, 2-methyl- + Benzene, 1,3,5-trichloro-
- Cyclohexane + Benzene, 1,3,5-trichloro-
- Toluene + Benzene, 1,3,5-trichloro-
- Ethyl Acetate + Benzene, 1,3,5-trichloro-
- Acetone + Benzene, 1,3,5-trichloro-
Sources
- KDB Vapor Pressure Data
- 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
- Determination and thermodynamic modeling of solid-liquid phase equilibrium for 3,5-dichloroaniline in pure solvents and ternary 3,5-dichloroaniline + 1,3,5-trichlorobenzene + toluene system
- Solubility and Dissolution Thermodynamics for 1,3,5- Trichlorobenzene in Organic Solvents
- Low-Temperature Heat Capacities and Derived Thermodynamic Functions of 1,4 Dichlorobenzene, 1,4 Dibromobenzene, 1,3,5 Trichlorobenzene, and 1,3,5 Tribromobenzene
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- Aqueous and cosolvent solubility data for drug-like organic compounds
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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