- 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.
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry.
Do not hesitate to contact us for your projects.
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 | 1204.00 | NIST | |
| Inp | Outlier 207.00 | NIST | |
| Inp | 1194.94 | NIST | |
| Inp | 1190.00 | 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 | 742.93 | 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 | 0.398 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [168.96; 204.99] | J/mol×K | [485.81; 725.38] |
|
| Cp,gas | 168.96 | J/mol×K | 485.81 | Joback Calculated Property |
| Cp,gas | 176.17 | J/mol×K | 525.74 | Joback Calculated Property |
| Cp,gas | 182.87 | J/mol×K | 565.67 | Joback Calculated Property |
| Cp,gas | 189.08 | J/mol×K | 605.59 | Joback Calculated Property |
| Cp,gas | 194.81 | J/mol×K | 645.52 | Joback Calculated Property |
| Cp,gas | 200.11 | J/mol×K | 685.45 | Joback Calculated Property |
| Cp,gas | 204.99 | J/mol×K | 725.38 | 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 | [0.0003049; 0.0016757] | Pa×s | [298.60; 485.81] |
|
| η | 0.0016757 | Pa×s | 298.60 | Joback Calculated Property |
| η | 0.0011029 | Pa×s | 329.80 | Joback Calculated Property |
| η | 0.0007803 | Pa×s | 361.00 | Joback Calculated Property |
| η | 0.0005833 | Pa×s | 392.21 | Joback Calculated Property |
| η | 0.0004552 | Pa×s | 423.41 | Joback Calculated Property |
| η | 0.0003675 | Pa×s | 454.61 | Joback Calculated Property |
| η | 0.0003049 | Pa×s | 485.81 | 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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
Take the time to validate and double check the source of the data.
Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.
These property values are available through the Cheméo API. A free account gives you an access key.