- InChI
- InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
- InChI Key
- HOLHYSJJBXSLMV-UHFFFAOYSA-N
- Formula
- C6H4Cl2O
- SMILES
- Oc1c(Cl)cccc1Cl
- Molecular Weight1
- 163.00
- CAS
- 87-65-0
- Other Names
-
- 2,6-Dichlorfenol
- 2,6-dichlorophenol
- Rcra waste number U082
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas 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).
- 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).
- Psub : Sublimation pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.4912 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -2758.00 ± 0.70 | kJ/mol | NIST |
| ΔfG° | -76.06 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -146.30 ± 1.50 | kJ/mol | NIST |
| ΔfH°solid | -222.10 ± 1.10 | kJ/mol | NIST |
| ΔfusH° | 19.13 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [75.80; 79.30] | kJ/mol |
|
| ΔsubH° | 79.30 ± 0.20 | kJ/mol | NIST |
| ΔsubH° | 75.80 ± 1.00 | kJ/mol | NIST |
| ΔsubH° | 75.80 ± 1.10 | kJ/mol | NIST |
| ΔvapH° | [58.50; 59.60] | kJ/mol |
|
| ΔvapH° | 59.60 ± 0.30 | kJ/mol | NIST |
| ΔvapH° | 58.50 ± 0.50 | kJ/mol | NIST |
| IE | 8.65 ± 0.02 | eV | NIST |
| log10WS | [-1.79; -1.79] |
|
|
| log10WS | -1.79 | Aq. Solubility Prediction | |
| log10WS | -1.79 | Estimated Solubility | |
| logPoct/wat | 2.699 | Crippen Calculated Property | |
| McVol | 101.990 | ml/mol | McGowan Calculated Property |
| Pc | 5080.25 | kPa | Joback Calculated Property |
| Inp | [203.40; 1228.00] |
|
|
| Inp | 1200.00 | NIST | |
| Inp | 1203.00 | NIST | |
| Inp | 1200.00 | NIST | |
| Inp | 1194.00 | NIST | |
| Inp | 1189.00 | NIST | |
| Inp | 1200.00 | NIST | |
| Inp | 1214.00 | NIST | |
| Inp | 1203.00 | NIST | |
| Inp | 1206.00 | NIST | |
| Inp | 1205.00 | NIST | |
| Inp | 1213.00 | NIST | |
| Inp | 1198.00 | NIST | |
| Inp | 1179.00 | NIST | |
| Inp | 1190.00 | NIST | |
| Inp | 1223.20 | NIST | |
| Inp | 1199.00 | NIST | |
| Inp | 1149.00 | NIST | |
| Inp | 1151.00 | NIST | |
| Inp | 1178.00 | NIST | |
| Inp | 1179.00 | NIST | |
| Inp | 1168.00 | NIST | |
| Inp | 1189.00 | NIST | |
| Inp | 1227.00 | NIST | |
| Inp | 1228.00 | NIST | |
| Inp | 1206.00 | NIST | |
| Inp | Outlier 204.68 | NIST | |
| Inp | Outlier 203.40 | NIST | |
| Inp | 1206.00 | NIST | |
| Inp | 1189.00 | NIST | |
| I | [2038.00; 2124.00] |
|
|
| I | 2097.00 | NIST | |
| I | 2097.00 | NIST | |
| I | 2081.00 | NIST | |
| I | 2083.00 | NIST | |
| I | 2119.00 | NIST | |
| I | 2124.00 | NIST | |
| I | 2061.00 | NIST | |
| I | Outlier 2038.00 | NIST | |
| I | 2097.00 | NIST | |
| I | 2119.00 | NIST | |
| Tboil | 492.20 | K | NIST |
| Tc | 758.09 | K | Relay (1.0) Calculated Property |
| Tfus | [340.00; 340.90] | K |
|
| Tfus | 340.90 | K | Aq. Solubility Prediction |
| Tfus | 340.00 ± 0.20 | K | NIST |
| Vc | 0.343 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 355.70 | K | 0.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [121.76; 246.27] | 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 | -5.31000e+00 | |||
| Coefficient B | 6.03600e-01 | |||
| Coefficient C | -5.63920e-04 | |||
| Coefficient D | 2.11900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 121.76 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 147.03 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 167.89 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 184.99 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 199.00 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 210.60 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 220.46 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 229.24 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 237.62 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 246.27 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0040294; 0.0000721] | Pa×s | [340.45; 539.51] |
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 | -1.64202e+01 | |||
| Coefficient B | 3.71298e+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. | 340.45 | |||
| Temperature range, max. | 539.51 | |||
| η | 0.0040294 | Pa×s | 340.45 | Calculated Property |
| η | 0.0020716 | Pa×s | 362.57 | Calculated Property |
| η | 0.0011497 | Pa×s | 384.68 | Calculated Property |
| η | 0.0006803 | Pa×s | 406.80 | Calculated Property |
| η | 0.0004249 | Pa×s | 428.92 | Calculated Property |
| η | 0.0002779 | Pa×s | 451.04 | Calculated Property |
| η | 0.0001892 | Pa×s | 473.15 | Calculated Property |
| η | 0.0001332 | Pa×s | 495.27 | Calculated Property |
| η | 0.0000967 | Pa×s | 517.39 | Calculated Property |
| η | 0.0000721 | Pa×s | 539.51 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.15; 202.66] | kPa | [333.00; 531.99] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.60385e+01 | |||
| Coefficient B | -5.31628e+03 | |||
| Coefficient C | -3.63910e+01 | |||
| Temperature range, min. | 333.00 | |||
| Temperature range, max. | 531.99 | |||
| Pvap | 0.15 | kPa | 333.00 | Calculated Property |
| Pvap | 0.53 | kPa | 355.11 | Calculated Property |
| Pvap | 1.55 | kPa | 377.22 | Calculated Property |
| Pvap | 4.02 | kPa | 399.33 | Calculated Property |
| Pvap | 9.32 | kPa | 421.44 | Calculated Property |
| Pvap | 19.72 | kPa | 443.55 | Calculated Property |
| Pvap | 38.63 | kPa | 465.66 | Calculated Property |
| Pvap | 70.85 | kPa | 487.77 | Calculated Property |
| Pvap | 122.81 | kPa | 509.88 | Calculated Property |
| Pvap | 202.66 | kPa | 531.99 | Calculated Property |
| Pvap | [0.13; 100.54] | kPa | [332.70; 493.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.68736e+01 | |||
| Coefficient B | -5.59943e+03 | |||
| Coefficient C | -3.63910e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 332.70 | |||
| Temperature range, max. | 493.00 | |||
| Pvap | 0.13 | kPa | 332.70 | Calculated Property |
| Pvap | 0.39 | kPa | 350.51 | Calculated Property |
| Pvap | 1.00 | kPa | 368.32 | Calculated Property |
| Pvap | 2.37 | kPa | 386.13 | Calculated Property |
| Pvap | 5.15 | kPa | 403.94 | Calculated Property |
| Pvap | 10.42 | kPa | 421.76 | Calculated Property |
| Pvap | 19.79 | kPa | 439.57 | Calculated Property |
| Pvap | 35.62 | kPa | 457.38 | Calculated Property |
| Pvap | 61.12 | kPa | 475.19 | Calculated Property |
| Pvap | 100.54 | kPa | 493.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Phenol, 2,6-dichloro-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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