- InChI
- InChI=1S/C7H7ClO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
- InChI Key
- QGRPVMLBTFGQDQ-UHFFFAOYSA-N
- Formula
- C7H7ClO
- SMILES
- COc1ccccc1Cl
- Molecular Weight1
- 142.59
- CAS
- 766-51-8
- Other Names
-
- 1-chloro-2-methoxybenzene
- 2-Chlorophenol methyl ether
- NSC 155175
- anisole, o-chloro-
- benzene, 1-chloro-2-methoxy-
- o-Chloromethoxybenzene
- o-Chlorophenyl methyl ether
- o-chloroanisole
- ortho-Chloroanisole
- ω : Acentric Factor.
- 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).
- 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.
- Ip : 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 | 0.3621 | Relay (1.0) Calculated Property | |
| ΔfG° | -6.09 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -109.94 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.00 ± 0.80 | kJ/mol | NIST |
| IE | [8.30; 8.42] | eV |
|
| IE | 8.42 | eV | NIST |
| IE | 8.30 ± 0.15 | eV | NIST |
| log10WS | [-2.46; -2.46] |
|
|
| log10WS | -2.46 | Aq. Solubility Prediction | |
| log10WS | -2.46 | Estimated Solubility | |
| logPoct/wat | 2.349 | Crippen Calculated Property | |
| McVol | 103.840 | ml/mol | McGowan Calculated Property |
| Pc | 3773.04 | kPa | Joback Calculated Property |
| Inp | [1089.00; 1135.60] |
|
|
| Inp | 1097.00 | NIST | |
| Inp | 1099.00 | NIST | |
| Inp | 1108.00 | NIST | |
| Inp | Outlier 1135.60 | NIST | |
| Inp | 1092.60 | NIST | |
| Inp | 1102.00 | NIST | |
| Inp | 1093.00 | NIST | |
| Inp | 1099.00 | NIST | |
| Inp | 1089.00 | NIST | |
| Ip | [1650.00; 1690.00] |
|
|
| Ip | 1689.00 | NIST | |
| Ip | 1690.00 | NIST | |
| Ip | 1684.00 | NIST | |
| Ip | 1674.00 | NIST | |
| Ip | 1650.00 | NIST | |
| Ip | 1657.00 | NIST | |
| Tboil | 468.70 | K | NIST |
| Tc | 691.71 | K | Relay (1.0) Calculated Property |
| Tfus | [246.35; 246.59] | K |
|
| Tfus | 246.35 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 246.35 | K | Aq. Solubility Prediction |
| Tfus | 246.59 ± 0.05 | K | NIST |
| Vc | 0.374 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [48.30; 55.00] | kJ/mol | [298.15; 424.00] |
|
| ΔvapH | 55.00 | kJ/mol | 298.15 | Standard molar enthalpies of formation of the three isomers of chloroanisole |
| ΔvapH | 48.30 | kJ/mol | 424.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [128.08; 285.67] | 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 | 1.53100e+01 | |||
| Coefficient B | 4.74020e-01 | |||
| Coefficient C | -2.30560e-04 | |||
| Coefficient D | 2.69000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 128.08 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 155.34 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 179.97 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 202.04 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 221.65 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 238.87 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 253.80 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 266.52 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 277.12 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 285.67 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0022600; 0.0002047] | Pa×s | [246.43; 469.63] |
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 | -1.11451e+01 | |||
| Coefficient B | 1.24513e+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. | 246.43 | |||
| Temperature range, max. | 469.63 | |||
| η | 0.0022600 | Pa×s | 246.43 | Calculated Property |
| η | 0.0014239 | Pa×s | 271.23 | Calculated Property |
| η | 0.0009693 | Pa×s | 296.03 | Calculated Property |
| η | 0.0007002 | Pa×s | 320.83 | Calculated Property |
| η | 0.0005300 | Pa×s | 345.63 | Calculated Property |
| η | 0.0004164 | Pa×s | 370.43 | Calculated Property |
| η | 0.0003373 | Pa×s | 395.23 | Calculated Property |
| η | 0.0002800 | Pa×s | 420.03 | Calculated Property |
| η | 0.0002374 | Pa×s | 444.83 | Calculated Property |
| η | 0.0002047 | Pa×s | 469.63 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [350.86; 492.18] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.65956e+01 | |||
| Coefficient B | -5.17639e+03 | |||
| Coefficient C | -3.34430e+01 | |||
| Temperature range, min. | 350.86 | |||
| Temperature range, max. | 492.18 | |||
| Pvap | 1.33 | kPa | 350.86 | Calculated Property |
| Pvap | 2.88 | kPa | 366.56 | Calculated Property |
| Pvap | 5.79 | kPa | 382.26 | Calculated Property |
| Pvap | 10.97 | kPa | 397.97 | Calculated Property |
| Pvap | 19.72 | kPa | 413.67 | Calculated Property |
| Pvap | 33.83 | kPa | 429.37 | Calculated Property |
| Pvap | 55.71 | kPa | 445.07 | Calculated Property |
| Pvap | 88.44 | kPa | 460.78 | Calculated Property |
| Pvap | 135.86 | kPa | 476.48 | Calculated Property |
| Pvap | 202.67 | kPa | 492.18 | Calculated Property |
| Pvap | [6.28; 67.68] | kPa | [388.28; 459.34] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.44889e+01 | |||
| Coefficient B | -3.88587e+03 | |||
| Coefficient C | -8.11200e+01 | |||
| Reference | Dreisbach and Shrader, 1949 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 388.28 | |||
| Temperature range, max. | 459.34 | |||
| Pvap | 6.28 | kPa | 388.28 | Calculated Property |
| Pvap | 8.63 | kPa | 396.18 | Calculated Property |
| Pvap | 11.66 | kPa | 404.07 | Calculated Property |
| Pvap | 15.54 | kPa | 411.97 | Calculated Property |
| Pvap | 20.44 | kPa | 419.86 | Calculated Property |
| Pvap | 26.54 | kPa | 427.76 | Calculated Property |
| Pvap | 34.07 | kPa | 435.65 | Calculated Property |
| Pvap | 43.26 | kPa | 443.55 | Calculated Property |
| Pvap | 54.37 | kPa | 451.44 | Calculated Property |
| Pvap | 67.68 | kPa | 459.34 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Chloroanisole.
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).
- Cheméo Relay (1.0)
- Crippen Method
- Standard molar enthalpies of formation of the three isomers of chloroanisole
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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