- InChI
- InChI=1S/C9H9ClO2/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2
- InChI Key
- ANPPGQUFDXLAGY-UHFFFAOYSA-N
- Formula
- C9H9ClO2
- SMILES
- O=C(OCCCl)c1ccccc1
- Molecular Weight1
- 184.62
- CAS
- 939-55-9
- Other Names
-
- Benzoic acid 2-chloroethyl ester
- Ethanol, 2-chloro-, benzoate
- 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.
- 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 | 0.5358 | Relay (1.0) Calculated Property | |
| ΔfG° | -184.99 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -314.36 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.79 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.64 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.98 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.082 | Crippen Calculated Property | |
| McVol | 133.590 | ml/mol | McGowan Calculated Property |
| Pc | 3145.56 | kPa | Joback Calculated Property |
| Inp | [1366.00; 1396.00] |
|
|
| Inp | 1381.00 | NIST | |
| Inp | 1375.00 | NIST | |
| Inp | 1394.00 | NIST | |
| Inp | 1375.00 | NIST | |
| Inp | 1380.00 | NIST | |
| Inp | 1396.00 | NIST | |
| Inp | 1380.00 | NIST | |
| Inp | 1373.00 | NIST | |
| Inp | 1368.00 | NIST | |
| Inp | 1366.00 | NIST | |
| I | [2101.00; 2159.00] |
|
|
| I | 2137.00 | NIST | |
| I | 2137.00 | NIST | |
| I | 2159.00 | NIST | |
| I | 2101.00 | NIST | |
| I | 2137.00 | NIST | |
| I | 2101.00 | NIST | |
| Tboil | 531.40 | K | Relay (1.0) Calculated Property |
| Tc | 746.61 | K | Relay (1.0) Calculated Property |
| Tfus | 275.09 | K | Relay (1.0) Calculated Property |
| Vc | 0.472 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [168.89; 381.50] | 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 | -8.98000e-01 | |||
| Coefficient B | 7.31900e-01 | |||
| Coefficient C | -4.22800e-04 | |||
| Coefficient D | 7.33000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 168.89 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 208.36 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 243.33 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 274.02 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 300.68 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 323.53 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 342.81 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 358.74 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 371.56 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 381.50 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0032987; 0.0002238] | Pa×s | [289.86; 522.34] |
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 | -1.17597e+01 | |||
| Coefficient B | 1.75234e+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. | 289.86 | |||
| Temperature range, max. | 522.34 | |||
| η | 0.0032987 | Pa×s | 289.86 | Calculated Property |
| η | 0.0020115 | Pa×s | 315.69 | Calculated Property |
| η | 0.0013218 | Pa×s | 341.52 | Calculated Property |
| η | 0.0009215 | Pa×s | 367.35 | Calculated Property |
| η | 0.0006736 | Pa×s | 393.19 | Calculated Property |
| η | 0.0005117 | Pa×s | 419.02 | Calculated Property |
| η | 0.0004014 | Pa×s | 444.85 | Calculated Property |
| η | 0.0003234 | Pa×s | 470.68 | Calculated Property |
| η | 0.0002664 | Pa×s | 496.51 | Calculated Property |
| η | 0.0002238 | Pa×s | 522.34 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Chloroethyl benzoate.
Sources
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