- InChI
- InChI=1S/C10H7ClO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h1,3-6H,7H2
- InChI Key
- ZPVCGAZGDLPYDO-UHFFFAOYSA-N
- Formula
- C10H7ClO2
- SMILES
- C#CCOC(=O)c1ccc(Cl)cc1
- Molecular Weight1
- 194.61
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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 | 0.4808 | Relay (1.0) Calculated Property | |
| ΔfG° | 113.32 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -99.55 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.27 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.50 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.36 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.65 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.130 | Crippen Calculated Property | |
| McVol | 139.080 | ml/mol | McGowan Calculated Property |
| Pc | 3439.94 | kPa | Joback Calculated Property |
| Inp | [1400.00; 1418.00] |
|
|
| Inp | 1402.00 | NIST | |
| Inp | 1410.00 | NIST | |
| Inp | Outlier 1418.00 | NIST | |
| Inp | 1408.00 | NIST | |
| Inp | 1400.00 | NIST | |
| Inp | 1405.00 | NIST | |
| Inp | 1402.00 | NIST | |
| Inp | 1408.00 | NIST | |
| I | [2190.00; 2231.00] |
|
|
| I | 2190.00 | NIST | |
| I | 2204.00 | NIST | |
| I | 2217.00 | NIST | |
| I | 2231.00 | NIST | |
| I | 2203.00 | NIST | |
| I | 2207.00 | NIST | |
| I | 2190.00 | NIST | |
| I | 2231.00 | NIST | |
| Tboil | 544.03 | K | Relay (1.0) Calculated Property |
| Tc | 752.53 | K | Relay (1.0) Calculated Property |
| Tfus | 328.92 | K | Relay (1.0) Calculated Property |
| Vc | 0.474 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [287.86; 342.43] | J/mol×K | [563.70; 797.93] |
|
| Cp,gas | 287.86 | J/mol×K | 563.70 | Joback Calculated Property |
| Cp,gas | 298.70 | J/mol×K | 602.74 | Joback Calculated Property |
| Cp,gas | 308.81 | J/mol×K | 641.78 | Joback Calculated Property |
| Cp,gas | 318.22 | J/mol×K | 680.82 | Joback Calculated Property |
| Cp,gas | 326.94 | J/mol×K | 719.86 | Joback Calculated Property |
| Cp,gas | 335.00 | J/mol×K | 758.89 | Joback Calculated Property |
| Cp,gas | 342.43 | J/mol×K | 797.93 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-chloro, 2-propynyl ester.
Sources
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.