- InChI
- InChI=1S/C12H15ClO2/c1-2-10-5-3-6-11(9-10)15-12(14)7-4-8-13/h3,5-6,9H,2,4,7-8H2,1H3
- InChI Key
- VYWJAMFRRKYCKZ-UHFFFAOYSA-N
- Formula
- C12H15ClO2
- SMILES
- CCc1cccc(OC(=O)CCCCl)c1
- Molecular Weight1
- 226.70
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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 | 0.6528 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -413.93 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.05 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.13 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.84 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.173 | Crippen Calculated Property | |
| McVol | 175.860 | ml/mol | McGowan Calculated Property |
| Pc | 2298.11 | kPa | Joback Calculated Property |
| Inp | [1728.00; 1728.00] |
|
|
| Inp | 1728.00 | NIST | |
| Inp | 1728.00 | NIST | |
| Tboil | 554.92 | K | Relay (1.0) Calculated Property |
| Tc | 783.16 | K | Relay (1.0) Calculated Property |
| Tfus | 242.72 | K | Relay (1.0) Calculated Property |
| Vc | 0.630 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l 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 |
|---|---|---|---|---|
| Cp,gas | [417.09; 490.44] | J/mol×K | [601.47; 810.18] |
|
| Cp,gas | 417.09 | J/mol×K | 601.47 | Joback Calculated Property |
| Cp,gas | 431.41 | J/mol×K | 636.26 | Joback Calculated Property |
| Cp,gas | 444.87 | J/mol×K | 671.04 | Joback Calculated Property |
| Cp,gas | 457.48 | J/mol×K | 705.83 | Joback Calculated Property |
| Cp,gas | 469.26 | J/mol×K | 740.61 | Joback Calculated Property |
| Cp,gas | 480.24 | J/mol×K | 775.40 | Joback Calculated Property |
| Cp,gas | 490.44 | J/mol×K | 810.18 | Joback Calculated Property |
| η | [0.0001570; 0.0021181] | Pa×s | [336.19; 601.47] |
|
| η | 0.0021181 | Pa×s | 336.19 | Joback Calculated Property |
| η | 0.0010669 | Pa×s | 380.40 | Joback Calculated Property |
| η | 0.0006199 | Pa×s | 424.62 | Joback Calculated Property |
| η | 0.0003990 | Pa×s | 468.83 | Joback Calculated Property |
| η | 0.0002771 | Pa×s | 513.04 | Joback Calculated Property |
| η | 0.0002039 | Pa×s | 557.26 | Joback Calculated Property |
| η | 0.0001570 | Pa×s | 601.47 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Chlorobutyric acid, 3-ethylphenyl ester.
Sources
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