- InChI
- InChI=1S/C9H8Cl2O2/c10-4-5-13-9(12)7-2-1-3-8(11)6-7/h1-3,6H,4-5H2
- InChI Key
- ZVNHEUFAHIDPTB-UHFFFAOYSA-N
- Formula
- C9H8Cl2O2
- SMILES
- O=C(OCCCl)c1cccc(Cl)c1
- Molecular Weight1
- 219.06
- Other Names
-
- Benzoic acid, 3-chloro, 2-chloroethyl ester
- 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).
- 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.
- 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 | 0.5674 | Relay (1.0) Calculated Property | |
| ΔfG° | -130.10 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -343.81 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.90 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 72.42 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.69 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.77 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.736 | Crippen Calculated Property | |
| McVol | 145.830 | ml/mol | McGowan Calculated Property |
| Pc | 3107.10 | kPa | Joback Calculated Property |
| Inp | [1535.00; 1555.00] |
|
|
| Inp | 1535.00 | NIST | |
| Inp | 1542.00 | NIST | |
| Inp | 1555.00 | NIST | |
| Inp | 1551.00 | NIST | |
| Inp | 1537.00 | NIST | |
| Inp | 1540.00 | NIST | |
| Inp | 1551.00 | NIST | |
| Inp | 1535.00 | NIST | |
| Tboil | 552.49 | K | Relay (1.0) Calculated Property |
| Tc | 773.06 | K | Relay (1.0) Calculated Property |
| Tfus | 292.22 | K | Relay (1.0) Calculated Property |
| Vc | 0.513 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [304.13; 358.38] | J/mol×K | [588.13; 814.30] |
|
| Cp,gas | 304.13 | J/mol×K | 588.13 | Joback Calculated Property |
| Cp,gas | 314.86 | J/mol×K | 625.83 | Joback Calculated Property |
| Cp,gas | 324.90 | J/mol×K | 663.52 | Joback Calculated Property |
| Cp,gas | 334.25 | J/mol×K | 701.22 | Joback Calculated Property |
| Cp,gas | 342.94 | J/mol×K | 738.91 | Joback Calculated Property |
| Cp,gas | 350.97 | J/mol×K | 776.61 | Joback Calculated Property |
| Cp,gas | 358.38 | J/mol×K | 814.30 | Joback Calculated Property |
| η | [0.0002223; 0.0015848] | Pa×s | [362.13; 588.13] |
|
| η | 0.0015848 | Pa×s | 362.13 | Joback Calculated Property |
| η | 0.0009791 | Pa×s | 399.80 | Joback Calculated Property |
| η | 0.0006572 | Pa×s | 437.46 | Joback Calculated Property |
| η | 0.0004699 | Pa×s | 475.13 | Joback Calculated Property |
| η | 0.0003530 | Pa×s | 512.80 | Joback Calculated Property |
| η | 0.0002757 | Pa×s | 550.46 | Joback Calculated Property |
| η | 0.0002223 | Pa×s | 588.13 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Chlorobenzoic acid, 2-chloroethyl ester.
Sources
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