- InChI
- InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H
- InChI Key
- RELMFMZEBKVZJC-UHFFFAOYSA-N
- Formula
- C6H3Cl3
- SMILES
- Clc1cccc(Cl)c1Cl
- Molecular Weight1
- 181.45
- CAS
- 87-61-6
- Other Names
-
- 1,2,3-Trichlorobenzene
- 1,2,6-Trichlorobenzene
- UN 2321
- VIC-TRICHLOROBENZENE
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase 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).
- 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).
- 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 |
|---|---|---|---|
| ω | 0.3438 | Relay (1.0) Calculated Property | |
| ΔcH°solid | [-2793.80; -2789.93] | kJ/mol |
|
| ΔcH°solid | -2793.80 ± 1.60 | kJ/mol | NIST |
| ΔcH°solid | -2789.93 | kJ/mol | NIST |
| ΔfG° | 57.00 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | [3.78; 8.20] | kJ/mol |
|
| ΔfH°gas | 8.20 ± 1.80 | kJ/mol | NIST |
| ΔfH°gas | 3.78 | kJ/mol | NIST |
| ΔfH°solid | [-70.78; -66.90] | kJ/mol |
|
| ΔfH°solid | -66.90 ± 1.70 | kJ/mol | NIST |
| ΔfH°solid | -70.78 | kJ/mol | NIST |
| ΔfusH° | 17.15 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [75.10; 75.14] | kJ/mol |
|
| ΔsubH° | 75.14 ± 0.75 | kJ/mol | NIST |
| ΔsubH° | 75.10 ± 0.75 | kJ/mol | NIST |
| ΔvapH° | 57.20 | kJ/mol | NIST |
| IE | [9.18; 9.22] | eV |
|
| IE | 9.18 ± 0.03 | eV | NIST |
| IE | 9.22 | eV | NIST |
| log10WS | [-4.22; -3.76] |
|
|
| log10WS | -4.22 | Aq. Solubility Prediction | |
| log10WS | -4.00 | Estimated Solubility | |
| log10WS | -3.76 | Rytting (2005) | |
| logPoct/wat | 3.647 | Crippen Calculated Property | |
| McVol | 108.360 | ml/mol | McGowan Calculated Property |
| Pc | 3886.79 | kPa | Joback Calculated Property |
| Inp | [207.00; 1228.50] |
|
|
| Inp | 1224.60 | NIST | |
| Inp | 1228.50 | NIST | |
| Inp | 1228.50 | NIST | |
| Inp | 1207.90 | NIST | |
| Inp | 1224.28 | NIST | |
| Inp | 1196.19 | NIST | |
| Inp | 1209.31 | NIST | |
| Inp | 1211.00 | NIST | |
| Inp | 1228.00 | NIST | |
| Inp | 1211.00 | NIST | |
| Inp | 1217.00 | NIST | |
| Inp | 1228.00 | NIST | |
| Inp | 1189.00 | NIST | |
| Inp | 1194.94 | NIST | |
| Inp | 1201.02 | NIST | |
| Inp | 1206.69 | NIST | |
| Inp | 1204.00 | NIST | |
| Inp | 1199.00 | NIST | |
| Inp | 1190.00 | NIST | |
| Inp | 1183.00 | NIST | |
| Inp | 1207.00 | NIST | |
| Inp | 1214.00 | NIST | |
| Inp | 1204.00 | NIST | |
| Inp | 1182.00 | NIST | |
| Inp | 1211.00 | NIST | |
| Inp | 1197.00 | NIST | |
| Inp | 1194.00 | NIST | |
| Inp | 1176.00 | NIST | |
| Inp | 1191.00 | NIST | |
| Inp | 1206.00 | NIST | |
| Inp | 1188.00 | NIST | |
| Inp | Outlier 207.00 | NIST | |
| Inp | 1194.94 | NIST | |
| Inp | 1190.00 | NIST | |
| Inp | 1204.00 | NIST | |
| Inp | Outlier 207.00 | NIST | |
| I | [1705.00; 1775.00] |
|
|
| I | 1743.20 | NIST | |
| I | 1768.60 | NIST | |
| I | 1705.00 | NIST | |
| I | 1705.00 | NIST | |
| I | 1735.00 | NIST | |
| I | 1775.00 | NIST | |
| I | 1757.28 | NIST | |
| I | 1742.31 | NIST | |
| I | 1744.44 | NIST | |
| I | 1726.64 | NIST | |
| I | 1757.28 | NIST | |
| Tboil | 491.70 | K | NIST |
| Tc | 743.09 | K | Relay (1.0) Calculated Property |
| Tfus | [323.75; 326.90] | K |
|
| Tfus | 326.67 | K | Aq. Solubility Prediction |
| Tfus | 323.75 ± 0.20 | K | NIST |
| Tfus | 325.80 ± 0.20 | K | NIST |
| Tfus | 326.90 ± 0.10 | K | NIST |
| Vc | 0.399 | m3/kmol | Relay (1.0) 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 |
| Cp,liquid | [201.44; 206.30] | J/mol×K | [327.15; 353.15] |
|
| Cp,liquid | 201.44 | J/mol×K | 327.15 | Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes |
| Cp,liquid | 201.80 | J/mol×K | 329.15 | Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes |
| Cp,liquid | 202.16 | J/mol×K | 331.15 | Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes |
| Cp,liquid | 202.52 | J/mol×K | 333.15 | Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes |
| Cp,liquid | 202.88 | J/mol×K | 335.15 | Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes |
| Cp,liquid | 203.25 | J/mol×K | 337.15 | Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes |
| Cp,liquid | 203.62 | J/mol×K | 339.15 | Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes |
| Cp,liquid | 204.00 | J/mol×K | 341.15 | Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes |
| Cp,liquid | 204.38 | J/mol×K | 343.15 | Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes |
| Cp,liquid | 204.75 | J/mol×K | 345.15 | Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes |
| Cp,liquid | 205.14 | J/mol×K | 347.15 | Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes |
| Cp,liquid | 205.52 | J/mol×K | 349.15 | Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes |
| Cp,liquid | 205.91 | J/mol×K | 351.15 | Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes |
| Cp,liquid | 206.30 | J/mol×K | 353.15 | Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes |
| 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 | [17.25; 20.50] | kJ/mol | [322.90; 326.90] |
|
| ΔfusH | 17.25 | kJ/mol | 322.90 | NIST |
| ΔfusH | 20.50 | kJ/mol | 326.90 | NIST |
| ΔfusH | 20.50 | kJ/mol | 326.90 | NIST |
| ΔsubH | [65.70; 72.70] | kJ/mol | [285.50; 296.00] |
|
| ΔsubH | 72.70 | kJ/mol | 285.50 | NIST |
| ΔsubH | 65.70 | kJ/mol | 296.00 | NIST |
| ΔvapH | [47.40; 54.50] | kJ/mol | [285.50; 402.50] |
|
| ΔvapH | 54.30 | kJ/mol | 285.50 | NIST |
| ΔvapH | 54.50 | kJ/mol | 325.00 | NIST |
| ΔvapH | 53.50 | kJ/mol | 338.00 | NIST |
| ΔvapH | 47.40 | kJ/mol | 402.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.23; 202.64] | kPa | [325.65; 525.76] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.37328e+01 | |||
| Coefficient B | -3.77196e+03 | |||
| Coefficient C | -7.78560e+01 | |||
| Temperature range, min. | 325.65 | |||
| Temperature range, max. | 525.76 | |||
| Pvap | 0.23 | kPa | 325.65 | Calculated Property |
| Pvap | 0.79 | kPa | 347.88 | Calculated Property |
| Pvap | 2.29 | kPa | 370.12 | Calculated Property |
| Pvap | 5.69 | kPa | 392.35 | Calculated Property |
| Pvap | 12.57 | kPa | 414.59 | Calculated Property |
| Pvap | 25.15 | kPa | 436.82 | Calculated Property |
| Pvap | 46.43 | kPa | 459.06 | Calculated Property |
| Pvap | 80.09 | kPa | 481.29 | Calculated Property |
| Pvap | 130.52 | kPa | 503.53 | Calculated Property |
| Pvap | 202.64 | kPa | 525.76 | Calculated Property |
| Pvap | [0.61; 100.30] | kPa | [349.15; 493.15] |
KDB Vapor Pressure Data
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 1.40186e+02 | |||
| Coefficient B | -1.21803e+04 | |||
| Coefficient C | -1.82796e+01 | |||
| Coefficient D | 1.01556e-05 | |||
| Temperature range, min. | 349.15 | |||
| Temperature range, max. | 493.15 | |||
| Pvap | 0.61 | kPa | 349.15 | Calculated Property |
| Pvap | 1.39 | kPa | 365.15 | Calculated Property |
| Pvap | 2.90 | kPa | 381.15 | Calculated Property |
| Pvap | 5.63 | kPa | 397.15 | Calculated Property |
| Pvap | 10.23 | kPa | 413.15 | Calculated Property |
| Pvap | 17.57 | kPa | 429.15 | Calculated Property |
| Pvap | 28.77 | kPa | 445.15 | Calculated Property |
| Pvap | 45.18 | kPa | 461.15 | Calculated Property |
| Pvap | 68.39 | kPa | 477.15 | Calculated Property |
| Pvap | 100.30 | kPa | 493.15 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1,2,3-trichloro-.
Mixtures
Sources
- KDB Vapor Pressure Data
- Cheméo Relay (1.0)
- Crippen Method
- Determination of Henry's Law Constant Using Diffusion in Air and Water Boundary Layers
- Determination of Henry's Law Constants Using Internal Standards with Benchmark Values
- Heat Capacities and Densities of Some Liquid Chloro-, Bromo-, and Bromochloro-Substituted Benzenes
- 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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