- InChI
- InChI=1S/C7H7ClO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
- InChI Key
- YUKILTJWFRTXGB-UHFFFAOYSA-N
- Formula
- C7H7ClO
- SMILES
- COc1cccc(Cl)c1
- Molecular Weight1
- 142.59
- Other Names
-
- 1-Chloro-3-methoxybenzene
- 3-Chloroanisole
- 3-chloromethoxybenzene
- anisole, m-chloro-
- m-Chlorophenyl methyl ether
- m-chloroanisole
- meta-Chloroanisole
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -105.98 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.60 ± 0.80 | kJ/mol | NIST |
| IE | 8.70 ± 0.10 | eV | NIST |
| log10WS | [-2.78; -2.78] |
|
|
| log10WS | -2.78 | Aq. Solubility Prediction | |
| log10WS | -2.78 | 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 | [1068.00; 1126.00] |
|
|
| Inp | 1080.00 | NIST | |
| Inp | 1085.00 | NIST | |
| Inp | 1092.00 | NIST | |
| Inp | Outlier 1126.00 | NIST | |
| Inp | 1084.00 | NIST | |
| Inp | 1072.00 | NIST | |
| Inp | 1081.00 | NIST | |
| Inp | 1110.80 | NIST | |
| Inp | 1068.00 | NIST | |
| Inp | 1068.00 | NIST | |
| Inp | 1084.00 | NIST | |
| I | [1582.00; 1628.00] |
|
|
| I | 1604.00 | NIST | |
| I | 1623.00 | NIST | |
| I | 1628.00 | NIST | |
| I | 1618.00 | NIST | |
| I | 1604.00 | NIST | |
| I | 1582.00 | NIST | |
| I | 1588.00 | NIST | |
| I | 1623.00 | NIST | |
| Tboil | 466.70 | K | NIST |
| Tc | 684.77 | K | Relay (1.0) Calculated Property |
| Tfus | 240.77 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 53.60 | kJ/mol | 298.15 | Standard molar enthalpies of formation of the three isomers of chloroanisole |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 343.20 | K | 1.00 | 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 | [0.0017445; 0.0002047] | Pa×s | [259.74; 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. | 259.74 | |||
| Temperature range, max. | 469.63 | |||
| η | 0.0017445 | Pa×s | 259.74 | Calculated Property |
| η | 0.0011753 | Pa×s | 283.06 | Calculated Property |
| η | 0.0008409 | Pa×s | 306.38 | Calculated Property |
| η | 0.0006308 | Pa×s | 329.70 | Calculated Property |
| η | 0.0004915 | Pa×s | 353.02 | Calculated Property |
| η | 0.0003950 | Pa×s | 376.35 | Calculated Property |
| η | 0.0003257 | Pa×s | 399.67 | Calculated Property |
| η | 0.0002743 | Pa×s | 422.99 | Calculated Property |
| η | 0.0002352 | Pa×s | 446.31 | Calculated Property |
| η | 0.0002047 | Pa×s | 469.63 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-chloro-3-methoxy-.
Sources
- 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
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