- InChI
- InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H
- InChI Key
- HORNXRXVQWOLPJ-UHFFFAOYSA-N
- Formula
- C6H5ClO
- SMILES
- Oc1cccc(Cl)c1
- Molecular Weight1
- 128.56
- CAS
- 108-43-0
- Other Names
-
- 3-chlorophenol
- 3-hydroxychlorobenzene
- NSC 59700
- Phenol, m-chloro-
- m-Chlorophenic acid
- m-chlorophenol
- meta-Chlorophenol
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- 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).
- 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).
- Psub : Sublimation pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- γ : Surface Tension (N/m).
- 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 | 0.4649 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -2910.00 ± 8.40 | kJ/mol | NIST |
| ΔcH°solid | -2890.00 ± 8.00 | kJ/mol | NIST |
| ΔfG° | -54.50 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -126.72 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.32 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 76.90 ± 0.30 | kJ/mol | NIST |
| ΔvapH° | 63.50 ± 0.30 | kJ/mol | NIST |
| IE | [8.65; 8.68] | eV |
|
| IE | 8.65 ± 0.00 | eV | NIST |
| IE | 8.65 ± 0.00 | eV | NIST |
| IE | 8.68 ± 0.00 | eV | NIST |
| IE | 8.65 ± 0.03 | eV | NIST |
| log10WS | [-0.70; -0.70] |
|
|
| log10WS | -0.70 | Aq. Solubility Prediction | |
| log10WS | -0.70 | Estimated Solubility | |
| logPoct/wat | 2.046 | Crippen Calculated Property | |
| McVol | 89.750 | ml/mol | McGowan Calculated Property |
| Pc | 5478.85 | kPa | Joback Calculated Property |
| Inp | [1157.00; 1207.00] |
|
|
| Inp | 1157.00 | NIST | |
| Inp | 1159.00 | NIST | |
| Inp | 1157.00 | NIST | |
| Inp | 1161.00 | NIST | |
| Inp | 1189.00 | NIST | |
| Inp | 1194.00 | NIST | |
| Inp | 1171.00 | NIST | |
| Inp | 1169.00 | NIST | |
| Inp | 1165.00 | NIST | |
| Inp | 1167.00 | NIST | |
| Inp | 1203.30 | NIST | |
| Inp | 1198.00 | NIST | |
| Inp | 1170.00 | NIST | |
| Inp | 1207.00 | NIST | |
| Inp | 1159.00 | NIST | |
| Inp | 1200.00 | NIST | |
| Inp | 1203.00 | NIST | |
| Inp | 1194.00 | NIST | |
| Inp | 1173.00 | NIST | |
| Inp | 1171.00 | NIST | |
| Inp | 1194.00 | NIST | |
| Ip | [2333.00; 2380.00] |
|
|
| Ip | 2371.00 | NIST | |
| Ip | 2371.00 | NIST | |
| Ip | 2371.00 | NIST | |
| Ip | 2380.00 | NIST | |
| Ip | 2364.00 | NIST | |
| Ip | 2333.00 | NIST | |
| Ip | 2350.00 | NIST | |
| Ip | 2345.00 | NIST | |
| Ip | 2378.00 | NIST | |
| Ip | 2345.00 | NIST | |
| Ip | 2371.00 | NIST | |
| Ip | 2345.00 | NIST | |
| Ip | 2364.00 | NIST | |
| Tboil | 487.20 | K | NIST |
| Tc | 732.79 | K | Relay (1.0) Calculated Property |
| Tfus | [305.50; 306.08] | K |
|
| Tfus | 305.50 | K | Solid liquid equilibria of mixtures containing tert-butanol, m-chlorophenol, and p-chlorophenol and development of adductive crystallization processes |
| Tfus | 305.95 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 306.08 | K | Aq. Solubility Prediction |
| Tfus | 305.80 ± 0.20 | K | NIST |
| Vc | 0.291 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [105.80; 241.04] | 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 | -3.25000e+01 | |||
| Coefficient B | 6.56300e-01 | |||
| Coefficient C | -6.10560e-04 | |||
| Coefficient D | 2.27800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 105.80 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 133.35 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 156.10 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 174.74 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 190.02 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 202.65 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 213.34 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 222.82 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 231.82 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 241.04 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0090082; 0.0000874] | Pa×s | [305.83; 505.18] |
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 | -1.64576e+01 | |||
| Coefficient B | 3.59292e+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. | 305.83 | |||
| Temperature range, max. | 505.18 | |||
| η | 0.0090082 | Pa×s | 305.83 | Calculated Property |
| η | 0.0040746 | Pa×s | 327.98 | Calculated Property |
| η | 0.0020376 | Pa×s | 350.13 | Calculated Property |
| η | 0.0011066 | Pa×s | 372.28 | Calculated Property |
| η | 0.0006436 | Pa×s | 394.43 | Calculated Property |
| η | 0.0003965 | Pa×s | 416.58 | Calculated Property |
| η | 0.0002565 | Pa×s | 438.73 | Calculated Property |
| η | 0.0001731 | Pa×s | 460.88 | Calculated Property |
| η | 0.0001211 | Pa×s | 483.03 | Calculated Property |
| η | 0.0000874 | Pa×s | 505.18 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [359.36; 454.72] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 2.34612e+01 | |||
| Coefficient B | -7.98338e+03 | |||
| Coefficient C | -1.48550e+01 | |||
| Temperature range, min. | 359.36 | |||
| Temperature range, max. | 454.72 | |||
| Pvap | 1.33 | kPa | 359.36 | Calculated Property |
| Pvap | 2.66 | kPa | 369.96 | Calculated Property |
| Pvap | 5.11 | kPa | 380.55 | Calculated Property |
| Pvap | 9.44 | kPa | 391.15 | Calculated Property |
| Pvap | 16.88 | kPa | 401.74 | Calculated Property |
| Pvap | 29.26 | kPa | 412.34 | Calculated Property |
| Pvap | 49.29 | kPa | 422.93 | Calculated Property |
| Pvap | 80.87 | kPa | 433.53 | Calculated Property |
| Pvap | 129.48 | kPa | 444.12 | Calculated Property |
| Pvap | 202.66 | kPa | 454.72 | Calculated Property |
| Pvap | [0.13; 101.15] | kPa | [317.40; 487.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.53601e+01 | |||
| Coefficient B | -4.77702e+03 | |||
| Coefficient C | -4.23590e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 317.40 | |||
| Temperature range, max. | 487.00 | |||
| Pvap | 0.13 | kPa | 317.40 | Calculated Property |
| Pvap | 0.41 | kPa | 336.24 | Calculated Property |
| Pvap | 1.09 | kPa | 355.09 | Calculated Property |
| Pvap | 2.59 | kPa | 373.93 | Calculated Property |
| Pvap | 5.63 | kPa | 392.78 | Calculated Property |
| Pvap | 11.29 | kPa | 411.62 | Calculated Property |
| Pvap | 21.15 | kPa | 430.47 | Calculated Property |
| Pvap | 37.40 | kPa | 449.31 | Calculated Property |
| Pvap | 62.87 | kPa | 468.16 | Calculated Property |
| Pvap | 101.15 | kPa | 487.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| γ | [0.04; 0.02] | N/m | [306.15; 487.15] |
Jasper (1972), surface tension of pure liquid compounds Compiled value
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is γ in N/m, T in K | |||
| Coefficient A | 7.12608e-02 | |||
| Coefficient B | -1.00900e-04 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 306.15 | |||
| Temperature range, max. | 487.15 | |||
| γ | 0.04 | N/m | 306.15 | Calculated Property |
| γ | 0.04 | N/m | 326.26 | Calculated Property |
| γ | 0.04 | N/m | 346.37 | Calculated Property |
| γ | 0.03 | N/m | 366.48 | Calculated Property |
| γ | 0.03 | N/m | 386.59 | Calculated Property |
| γ | 0.03 | N/m | 406.71 | Calculated Property |
| γ | 0.03 | N/m | 426.82 | Calculated Property |
| γ | 0.03 | N/m | 446.93 | Calculated Property |
| γ | 0.02 | N/m | 467.04 | Calculated Property |
| γ | 0.02 | N/m | 487.15 | Calculated Property |
Similar Compounds
Find more compounds similar to Phenol, 3-chloro-.
Mixtures
- Phenol, 3-chloro- + Phenol, 4-chloro-
- 2-Propanol, 2-methyl- + Phenol, 3-chloro-
- 2-Propanol, 2-methyl- + Phenol, 3-chloro- + Phenol, 4-chloro-
- Phenol, 3-chloro- + Water
Sources
- 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).
- Jasper (1972), surface tension of pure liquid compounds ChEDL chemicals 1.5.2, from Jasper, J. J. The Surface Tension of Pure Liquid Compounds. J. Phys. Chem. Ref. Data 1972, 1, 841-1010 (as transcribed in Lange's Handbook).
- Cheméo Relay (1.0)
- Crippen Method
- Solid liquid equilibria of mixtures containing tert-butanol, m-chlorophenol, and p-chlorophenol and development of adductive crystallization processes
- Relationships between fusion, solution, vaporization and sublimation enthalpies of substituted phenols
- Investigating the solubility of chlorophenols in hydrophobic ionic liquids
- 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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