- InChI
- InChI=1S/C12H13ClO2/c1-3-5-9(2)15-12(14)10-6-4-7-11(13)8-10/h3-4,6-9H,1,5H2,2H3
- InChI Key
- CELDXIWRLNPHGJ-UHFFFAOYSA-N
- Formula
- C12H13ClO2
- SMILES
- C=CCC(C)OC(=O)c1cccc(Cl)c1
- Molecular Weight1
- 224.68
- 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° | -7.51 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -206.34 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 22.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.73 | kJ/mol | Joback Calculated Property |
| log10WS | -4.04 | Crippen Calculated Property | |
| logPoct/wat | 3.461 | Crippen Calculated Property | |
| McVol | 171.560 | ml/mol | McGowan Calculated Property |
| Pc | 2512.55 | kPa | Joback Calculated Property |
| Inp | [1514.00; 1533.00] |
|
|
| Inp | 1517.00 | NIST | |
| Inp | 1526.00 | NIST | |
| Inp | 1533.00 | NIST | |
| Inp | 1528.00 | NIST | |
| Inp | 1514.00 | NIST | |
| Inp | 1524.00 | NIST | |
| Inp | 1528.00 | NIST | |
| I | [2057.00; 2093.00] |
|
|
| I | 2057.00 | NIST | |
| I | 2074.00 | NIST | |
| I | 2093.00 | NIST | |
| I | 2091.00 | NIST | |
| I | 2065.00 | NIST | |
| I | 2073.00 | NIST | |
| I | 2091.00 | NIST | |
| Tboil | 615.58 | K | Joback Calculated Property |
| Tc | 835.06 | K | Joback Calculated Property |
| Tfus | 349.26 | K | Joback Calculated Property |
| Vc | 0.647 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [400.48; 470.06] | J/mol×K | [615.58; 835.06] |
|
| Cp,gas | 400.48 | J/mol×K | 615.58 | Joback Calculated Property |
| Cp,gas | 414.16 | J/mol×K | 652.16 | Joback Calculated Property |
| Cp,gas | 426.97 | J/mol×K | 688.74 | Joback Calculated Property |
| Cp,gas | 438.94 | J/mol×K | 725.32 | Joback Calculated Property |
| Cp,gas | 450.09 | J/mol×K | 761.90 | Joback Calculated Property |
| Cp,gas | 460.46 | J/mol×K | 798.48 | Joback Calculated Property |
| Cp,gas | 470.06 | J/mol×K | 835.06 | Joback Calculated Property |
| η | [0.0001682; 0.0018480] | Pa×s | [349.26; 615.58] |
|
| η | 0.0018480 | Pa×s | 349.26 | Joback Calculated Property |
| η | 0.0009895 | Pa×s | 393.65 | Joback Calculated Property |
| η | 0.0006014 | Pa×s | 438.03 | Joback Calculated Property |
| η | 0.0004005 | Pa×s | 482.42 | Joback Calculated Property |
| η | 0.0002857 | Pa×s | 526.81 | Joback Calculated Property |
| η | 0.0002148 | Pa×s | 571.19 | Joback Calculated Property |
| η | 0.0001682 | Pa×s | 615.58 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-chloro, 1-methyl-3-butenyl ester.
Sources
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