- InChI
- InChI=1S/C12H15ClO2/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9H,7-8H2,1-2H3
- InChI Key
- MPUGTFANXARAQE-UHFFFAOYSA-N
- Formula
- C12H15ClO2
- SMILES
- CC(C)CCOC(=O)c1ccccc1Cl
- Molecular Weight1
- 226.70
- CAS
- 97989-31-6
- Other Names
-
- Bennzoic acid, 2-chloro, 3-methylbutyl ester
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -95.35 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -331.77 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 23.95 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 58.40 | kJ/mol | Joback Calculated Property |
| log10WS | -3.83 | Crippen Calculated Property | |
| logPoct/wat | 3.543 | Crippen Calculated Property | |
| McVol | 175.860 | ml/mol | McGowan Calculated Property |
| Pc | 2410.00 | kPa | Joback Calculated Property |
| Inp | [1570.00; 1590.00] |
|
|
| Inp | 1571.00 | NIST | |
| Inp | 1580.00 | NIST | |
| Inp | 1590.00 | NIST | |
| Inp | 1589.00 | NIST | |
| Inp | 1570.00 | NIST | |
| Inp | 1581.00 | NIST | |
| Inp | 1589.00 | NIST | |
| Inp | 1571.00 | NIST | |
| I | [2166.00; 2215.00] |
|
|
| I | 2166.00 | NIST | |
| I | 2215.00 | NIST | |
| I | 2166.00 | NIST | |
| I | 2180.00 | NIST | |
| I | 2204.00 | NIST | |
| I | 2215.00 | NIST | |
| I | 2178.00 | NIST | |
| I | 2204.00 | NIST | |
| Tboil | 618.90 | K | Joback Calculated Property |
| Tc | 834.03 | K | Joback Calculated Property |
| Tfus | 351.02 | K | Joback Calculated Property |
| Vc | 0.666 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [421.78; 495.33] | J/mol×K | [618.90; 834.03] |
|
| Cp,gas | 421.78 | J/mol×K | 618.90 | Joback Calculated Property |
| Cp,gas | 436.13 | J/mol×K | 654.76 | Joback Calculated Property |
| Cp,gas | 449.61 | J/mol×K | 690.61 | Joback Calculated Property |
| Cp,gas | 462.25 | J/mol×K | 726.47 | Joback Calculated Property |
| Cp,gas | 474.07 | J/mol×K | 762.32 | Joback Calculated Property |
| Cp,gas | 485.09 | J/mol×K | 798.18 | Joback Calculated Property |
| Cp,gas | 495.33 | J/mol×K | 834.03 | Joback Calculated Property |
| η | [0.0001617; 0.0019039] | Pa×s | [351.02; 618.90] |
|
| η | 0.0019039 | Pa×s | 351.02 | Joback Calculated Property |
| η | 0.0010010 | Pa×s | 395.67 | Joback Calculated Property |
| η | 0.0005996 | Pa×s | 440.31 | Joback Calculated Property |
| η | 0.0003947 | Pa×s | 484.96 | Joback Calculated Property |
| η | 0.0002788 | Pa×s | 529.61 | Joback Calculated Property |
| η | 0.0002079 | Pa×s | 574.25 | Joback Calculated Property |
| η | 0.0001617 | Pa×s | 618.90 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Chlorobenzoic acid, 3-methylbutyl ester.
Sources
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