- 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
- SYM-TRICHLOROBENZENE
- UN 2321
- s-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).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- ρs : Solid Density (kg/m3).
- Inp : Non-polar retention indices.
- I : 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 |
|---|---|---|---|
| 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 |
| ΔfG° | 57.00 | kJ/mol | Joback Calculated Property |
| 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-Tem... |
| 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. Sol... | |
| log10WS | -4.48 | Estimat... | |
| log10WS | -4.44 | Rytting... | |
| logPoct/wat | 3.647 | Crippen Calculated Property | |
| McVol | 108.360 | ml/mol | McGowan Calculated Property |
| Pc | 3886.79 | kPa | Joback Calculated Property |
| Inp | [190.00; 1165.10] |
|
|
| 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 | |
| Inp | Outlier 190.00 | NIST | |
| Inp | 1150.00 | NIST | |
| Inp | 1122.94 | NIST | |
| Inp | 1131.00 | NIST | |
| I | [1515.00; 1590.00] |
|
|
| I | 1550.00 | NIST | |
| I | 1569.30 | NIST | |
| I | 1589.50 | NIST | |
| I | 1515.00 | NIST | |
| I | 1515.00 | NIST | |
| I | 1545.00 | NIST | |
| I | 1590.00 | NIST | |
| I | 1517.29 | NIST | |
| I | 1517.48 | NIST | |
| I | 1529.51 | NIST | |
| I | 1517.60 | NIST | |
| I | 1550.00 | NIST | |
| I | 1545.00 | NIST | |
| Tboil | 481.20 | K | NIST |
| Tc | 725.08 | K | Joback Calculated Property |
| Tfus | [334.45; 337.30] | K |
|
| Tfus | 337.30 | K | Aq. Sol... |
| Tfus | 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 |
| Vc | 0.410 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [168.92; 204.95] | J/mol×K | [485.61; 725.08] |
|
| Cp,gas | 168.92 | J/mol×K | 485.61 | Joback Calculated Property |
| Cp,gas | 176.13 | J/mol×K | 525.52 | Joback Calculated Property |
| Cp,gas | 182.83 | J/mol×K | 565.43 | Joback Calculated Property |
| Cp,gas | 189.04 | J/mol×K | 605.34 | Joback Calculated Property |
| Cp,gas | 194.78 | J/mol×K | 645.26 | Joback Calculated Property |
| Cp,gas | 200.07 | J/mol×K | 685.17 | Joback Calculated Property |
| Cp,gas | 204.95 | J/mol×K | 725.08 | Joback Calculated Property |
| η | [0.0003053; 0.0016757] | Pa×s | [298.60; 485.61] |
|
| η | 0.0016757 | Pa×s | 298.60 | Joback Calculated Property |
| η | 0.0011033 | Pa×s | 329.77 | Joback Calculated Property |
| η | 0.0007808 | Pa×s | 360.94 | Joback Calculated Property |
| η | 0.0005838 | Pa×s | 392.11 | Joback Calculated Property |
| η | 0.0004556 | Pa×s | 423.27 | Joback Calculated Property |
| η | 0.0003679 | Pa×s | 454.44 | Joback Calculated Property |
| η | 0.0003053 | Pa×s | 485.61 | Joback Calculated Property |
| 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 | Determi... |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.66; 202.63] | kPa | [336.65; 514.68] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| 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 Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 6.93529e+01 | |||
| Coefficient B | -8.25027e+03 | |||
| Coefficient C | -7.86946e+00 | |||
| Coefficient D | 4.33587e-06 | |||
| 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 |
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-
- Isopropyl Alcohol + 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
- 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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