- InChI
- InChI=1S/C11H13ClO2/c1-3-8(2)14-11(13)9-6-4-5-7-10(9)12/h4-8H,3H2,1-2H3
- InChI Key
- PSVMSRFFQPHGTG-UHFFFAOYSA-N
- Formula
- C11H13ClO2
- SMILES
- CCC(C)OC(=O)c1ccccc1Cl
- Molecular Weight1
- 212.67
- CAS
- 97989-28-1
- Other Names
-
- Benzoic acid, 2-chloro, 1-methylpropyl 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.
- 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 | 0.5394 | Relay (... Calculated Property | |
| ΔfG° | -103.77 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -401.73 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 21.36 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.55 | kJ/mol | Relay (... Calculated Property |
| IE | 9.13 | eV | Relay (... Calculated Property |
| log10WS | -3.68 | Relay (... Calculated Property | |
| logPoct/wat | 3.295 | Crippen Calculated Property | |
| McVol | 161.770 | ml/mol | McGowan Calculated Property |
| Pc | 2654.29 | kPa | Joback Calculated Property |
| Inp | [1446.00; 1470.00] |
|
|
| Inp | 1450.00 | NIST | |
| Inp | 1460.00 | NIST | |
| Inp | 1470.00 | NIST | |
| Inp | 1461.00 | NIST | |
| Inp | 1446.00 | NIST | |
| Inp | 1455.00 | NIST | |
| I | [2030.00; 2067.00] |
|
|
| I | 2030.00 | NIST | |
| I | 2041.00 | NIST | |
| I | 2067.00 | NIST | |
| I | 2065.00 | NIST | |
| I | 2031.00 | NIST | |
| I | 2054.00 | NIST | |
| Tboil | 527.47 | K | Relay (... Calculated Property |
| Tc | 739.16 | K | Relay (... Calculated Property |
| Tfus | 254.65 | K | Relay (... Calculated Property |
| Vc | 0.588 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [373.26; 443.15] | J/mol×K | [596.02; 814.94] |
|
| Cp,gas | 373.26 | J/mol×K | 596.02 | Joback Calculated Property |
| Cp,gas | 386.90 | J/mol×K | 632.51 | Joback Calculated Property |
| Cp,gas | 399.73 | J/mol×K | 668.99 | Joback Calculated Property |
| Cp,gas | 411.74 | J/mol×K | 705.48 | Joback Calculated Property |
| Cp,gas | 422.97 | J/mol×K | 741.97 | Joback Calculated Property |
| Cp,gas | 433.43 | J/mol×K | 778.45 | Joback Calculated Property |
| Cp,gas | 443.15 | J/mol×K | 814.94 | Joback Calculated Property |
| η | [0.0001789; 0.0019955] | Pa×s | [339.75; 596.02] |
|
| η | 0.0019955 | Pa×s | 339.75 | Joback Calculated Property |
| η | 0.0010666 | Pa×s | 382.46 | Joback Calculated Property |
| η | 0.0006465 | Pa×s | 425.17 | Joback Calculated Property |
| η | 0.0004294 | Pa×s | 467.88 | Joback Calculated Property |
| η | 0.0003054 | Pa×s | 510.60 | Joback Calculated Property |
| η | 0.0002290 | Pa×s | 553.31 | Joback Calculated Property |
| η | 0.0001789 | Pa×s | 596.02 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Chlorobenzoic acid, 2-butyl ester.
Sources
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