- InChI
- InChI=1S/C14H15ClO2/c1-3-5-13(4-2)17-14(16)10-11-6-8-12(15)9-7-11/h6-9,13H,4,10H2,1-2H3
- InChI Key
- XFDDAQZNPQCVJV-UHFFFAOYSA-N
- Formula
- C14H15ClO2
- SMILES
- CC#CC(CC)OC(=O)Cc1ccc(Cl)cc1
- Molecular Weight1
- 250.72
- 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.
- 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 | 0.5097 | Relay (1.0) Calculated Property | |
| ΔfG° | 124.29 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -180.98 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.25 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 81.35 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.46 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.19 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.228 | Crippen Calculated Property | |
| McVol | 195.440 | ml/mol | McGowan Calculated Property |
| Pc | 2336.03 | kPa | Joback Calculated Property |
| Inp | [1801.00; 1801.00] |
|
|
| Inp | 1801.00 | NIST | |
| Inp | 1801.00 | NIST | |
| Tboil | 569.47 | K | Relay (1.0) Calculated Property |
| Tc | 787.37 | K | Relay (1.0) Calculated Property |
| Tfus | 309.01 | K | Relay (1.0) Calculated Property |
| Vc | 0.672 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [479.46; 553.96] | J/mol×K | [673.66; 905.18] |
|
| Cp,gas | 479.46 | J/mol×K | 673.66 | Joback Calculated Property |
| Cp,gas | 494.26 | J/mol×K | 712.25 | Joback Calculated Property |
| Cp,gas | 508.08 | J/mol×K | 750.83 | Joback Calculated Property |
| Cp,gas | 520.93 | J/mol×K | 789.42 | Joback Calculated Property |
| Cp,gas | 532.84 | J/mol×K | 828.00 | Joback Calculated Property |
| Cp,gas | 543.84 | J/mol×K | 866.59 | Joback Calculated Property |
| Cp,gas | 553.96 | J/mol×K | 905.18 | Joback Calculated Property |
Similar Compounds
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Sources
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