- InChI
- InChI=1S/C12H15ClO2/c1-3-6-9(2)15-12(14)10-7-4-5-8-11(10)13/h4-5,7-9H,3,6H2,1-2H3
- InChI Key
- RMHHIFFWPDEYER-UHFFFAOYSA-N
- Formula
- C12H15ClO2
- SMILES
- CCCC(C)OC(=O)c1ccccc1Cl
- Molecular Weight1
- 226.70
- CAS
- 97989-30-5
- Other Names
-
- Benzoic acid, 2-chloro, 1-methylbutyl ester
- 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).
- 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).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -416.00 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.53 | kJ/mol | Joback Calculated Property |
| log10WS | -4.09 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.685 | Crippen Calculated Property | |
| McVol | 175.860 | ml/mol | McGowan Calculated Property |
| Pc | 2315.84 | kPa | Joback Calculated Property |
| Inp | [1534.00; 1551.00] |
|
|
| Inp | 1550.00 | NIST | |
| Inp | 1534.00 | NIST | |
| Inp | 1542.00 | NIST | |
| Inp | 1551.00 | NIST | |
| Inp | 1550.00 | NIST | |
| Inp | 1534.00 | NIST | |
| Inp | 1543.00 | NIST | |
| Inp | 1534.00 | NIST | |
| I | [2106.00; 2145.00] |
|
|
| I | 2106.00 | NIST | |
| I | 2119.00 | NIST | |
| I | 2140.00 | NIST | |
| I | 2145.00 | NIST | |
| I | 2112.00 | NIST | |
| I | 2135.00 | NIST | |
| I | 2145.00 | NIST | |
| I | 2106.00 | NIST | |
| Tboil | 538.59 | K | Relay (1.0) Calculated Property |
| Tfus | 233.21 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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 | [417.52; 492.26] | J/mol×K | [601.03; 814.02] |
|
| Cp,gas | 417.52 | J/mol×K | 601.03 | Joback Calculated Property |
| Cp,gas | 432.18 | J/mol×K | 636.53 | Joback Calculated Property |
| Cp,gas | 445.94 | J/mol×K | 672.03 | Joback Calculated Property |
| Cp,gas | 458.80 | J/mol×K | 707.52 | Joback Calculated Property |
| Cp,gas | 470.79 | J/mol×K | 743.02 | Joback Calculated Property |
| Cp,gas | 481.94 | J/mol×K | 778.52 | Joback Calculated Property |
| Cp,gas | 492.26 | J/mol×K | 814.02 | Joback Calculated Property |
| η | [0.0001465; 0.0027451] | Pa×s | [321.19; 601.03] |
|
| η | 0.0027451 | Pa×s | 321.19 | Joback Calculated Property |
| η | 0.0012359 | Pa×s | 367.83 | Joback Calculated Property |
| η | 0.0006659 | Pa×s | 414.47 | Joback Calculated Property |
| η | 0.0004066 | Pa×s | 461.11 | Joback Calculated Property |
| η | 0.0002718 | Pa×s | 507.75 | Joback Calculated Property |
| η | 0.0001945 | Pa×s | 554.39 | Joback Calculated Property |
| η | 0.0001465 | Pa×s | 601.03 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Chlorobenzoic acid, 2-pentyl ester.
Sources
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