- InChI
- InChI=1S/C8H7ClO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
- InChI Key
- LXNFVVDCCWUUKC-UHFFFAOYSA-N
- Formula
- C8H7ClO2
- SMILES
- COC(=O)c1ccc(Cl)cc1
- Molecular Weight1
- 170.59
- CAS
- 1126-46-1
- Other Names
-
- 4-Chlorobenzoic acid methyl ester
- Benzoic acid, p-chloro-, methyl ester
- Methyl 4-chlorobenzoate
- Methyl ester of p-chlorobenzoic acid
- Methyl p-chlorobenzoate
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase 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).
- 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).
- 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 | 0.4676 | Relay (1.0) Calculated Property | |
| PAff | 842.10 | kJ/mol | NIST |
| BasG | 811.10 | kJ/mol | NIST |
| ΔfH°gas | -305.00 ± 11.00 | kJ/mol | NIST |
| ΔfH°liquid | -385.30 ± 2.20 | kJ/mol | NIST |
| ΔfusH° | 18.69 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 81.00 ± 10.00 | kJ/mol | NIST |
| IE | 9.57 | eV | NIST |
| log10WS | -3.03 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.127 | Crippen Calculated Property | |
| McVol | 119.500 | ml/mol | McGowan Calculated Property |
| Pc | 3452.08 | kPa | Joback Calculated Property |
| Inp | [1234.00; 1275.00] |
|
|
| Inp | 1246.00 | NIST | |
| Inp | 1254.00 | NIST | |
| Inp | 1262.00 | NIST | |
| Inp | 1275.00 | NIST | |
| Inp | 1246.00 | NIST | |
| Inp | 1234.00 | NIST | |
| Inp | 1241.00 | NIST | |
| Inp | 1254.00 | NIST | |
| I | [1799.00; 1891.00] |
|
|
| I | 1849.00 | NIST | |
| I | 1859.00 | NIST | |
| I | 1891.00 | NIST | |
| I | 1834.00 | NIST | |
| I | 1799.00 | NIST | |
| I | 1815.00 | NIST | |
| I | 1849.00 | NIST | |
| I | 1834.00 | NIST | |
| Tboil | 506.27 | K | Relay (1.0) Calculated Property |
| Tc | 714.96 | K | Relay (1.0) Calculated Property |
| Tfus | 315.13 | K | The influence of the halogen size in the volatility and melting of methyl p-halobenzoic esters and of their parent acids |
| Vc | 0.430 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [150.23; 326.87] | 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 | 1.43100e+01 | |||
| Coefficient B | 5.77420e-01 | |||
| Coefficient C | -3.01360e-04 | |||
| Coefficient D | 3.65000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 150.23 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 182.49 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 211.32 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 236.84 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 259.16 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 278.40 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 294.68 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 308.11 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 318.80 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 326.87 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0015861; 0.0002215] | Pa×s | [315.13; 513.31] |
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 | -1.15457e+01 | |||
| Coefficient B | 1.60692e+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. | 315.13 | |||
| Temperature range, max. | 513.31 | |||
| η | 0.0015861 | Pa×s | 315.13 | Calculated Property |
| η | 0.0011368 | Pa×s | 337.15 | Calculated Property |
| η | 0.0008488 | Pa×s | 359.17 | Calculated Property |
| η | 0.0006555 | Pa×s | 381.19 | Calculated Property |
| η | 0.0005207 | Pa×s | 403.21 | Calculated Property |
| η | 0.0004236 | Pa×s | 425.23 | Calculated Property |
| η | 0.0003517 | Pa×s | 447.25 | Calculated Property |
| η | 0.0002971 | Pa×s | 469.27 | Calculated Property |
| η | 0.0002548 | Pa×s | 491.29 | Calculated Property |
| η | 0.0002215 | Pa×s | 513.31 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-chloro-, methyl ester.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- The influence of the halogen size in the volatility and melting of methyl p-halobenzoic esters and of their parent acids
- Joback Method
- McGowan Method
- NIST Webbook
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