- InChI
- InChI=1S/C8H7ClO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
- InChI Key
- XRDRKVPNHIWTBX-UHFFFAOYSA-N
- Formula
- C8H7ClO2
- SMILES
- COC(=O)c1cccc(Cl)c1
- Molecular Weight1
- 170.59
- CAS
- 2905-65-9
- Other Names
-
- Benzoic acid, m-chloro-, methyl ester
- m-Chlorobenzoic acid methyl ester
- Methyl m-chlorobenzoate
- Methyl 3-chlorobenzoate
- 3-Cl-C6H4-COOCH3
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (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).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- 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).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| PAff | 835.40 | kJ/mol | NIST |
| BasG | 804.40 | kJ/mol | NIST |
| ΔfG° | -126.59 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -243.93 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 17.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 49.88 | kJ/mol | Joback Calculated Property |
| log10WS | -2.40 | Crippen Calculated Property | |
| logPoct/wat | 2.127 | Crippen Calculated Property | |
| McVol | 119.500 | ml/mol | McGowan Calculated Property |
| Pc | 3624.61 | kPa | Joback Calculated Property |
| Inp | [1231.00; 1282.40] |
|
|
| Inp | 1253.00 | NIST | |
| Inp | 1262.00 | NIST | |
| Inp | 1275.00 | NIST | |
| Inp | 1245.00 | NIST | |
| Inp | 1231.00 | NIST | |
| Inp | 1241.00 | NIST | |
| Inp | 1282.40 | NIST | |
| Inp | 1245.00 | NIST | |
| Inp | 1282.40 | NIST | |
| Inp | 1253.00 | NIST | |
| I | [1801.00; 1886.00] |
|
|
| I | 1854.00 | NIST | |
| I | 1864.00 | NIST | |
| I | 1886.00 | NIST | |
| I | 1834.00 | NIST | |
| I | 1801.00 | NIST | |
| I | 1816.00 | NIST | |
| I | 1854.00 | NIST | |
| I | 1834.00 | NIST | |
| Tboil | 504.20 | K | NIST |
| Tc | 753.98 | K | Joback Calculated Property |
| Tfus | 320.94 | K | Joback Calculated Property |
| Vc | 0.449 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [237.52; 291.07] | J/mol×K | [527.82; 753.98] |
|
| Cp,gas | 237.52 | J/mol×K | 527.82 | Joback Calculated Property |
| Cp,gas | 247.94 | J/mol×K | 565.51 | Joback Calculated Property |
| Cp,gas | 257.76 | J/mol×K | 603.21 | Joback Calculated Property |
| Cp,gas | 266.97 | J/mol×K | 640.90 | Joback Calculated Property |
| Cp,gas | 275.58 | J/mol×K | 678.59 | Joback Calculated Property |
| Cp,gas | 283.61 | J/mol×K | 716.28 | Joback Calculated Property |
| Cp,gas | 291.07 | J/mol×K | 753.98 | Joback Calculated Property |
| η | [0.0002456; 0.0017026] | Pa×s | [320.94; 527.82] |
|
| η | 0.0017026 | Pa×s | 320.94 | Joback Calculated Property |
| η | 0.0010543 | Pa×s | 355.42 | Joback Calculated Property |
| η | 0.0007106 | Pa×s | 389.90 | Joback Calculated Property |
| η | 0.0005107 | Pa×s | 424.38 | Joback Calculated Property |
| η | 0.0003857 | Pa×s | 458.86 | Joback Calculated Property |
| η | 0.0003030 | Pa×s | 493.34 | Joback Calculated Property |
| η | 0.0002456 | Pa×s | 527.82 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 373.20 | K | 1.60 | NIST |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-chloro-, methyl ester.
Sources
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