- InChI
- InChI=1S/C17H21ClO2/c1-4-5-6-16(11-13(2)3)20-17(19)12-14-7-9-15(18)10-8-14/h7-10,13,16H,4,11-12H2,1-3H3
- InChI Key
- QNOXWVIIMYSNCL-UHFFFAOYSA-N
- Formula
- C17H21ClO2
- SMILES
-
CCC#CC(CC(C)C)OC(=O)Cc1ccc(Cl)
cc1 - Molecular Weight1
- 292.80
- 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 | 0.5717 | Relay (1.0) Calculated Property | |
| ΔfG° | 147.11 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -242.42 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 36.50 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.70 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.50 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.25 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.254 | Crippen Calculated Property | |
| McVol | 237.710 | ml/mol | McGowan Calculated Property |
| Pc | 1812.32 | kPa | Joback Calculated Property |
| Inp | [1975.00; 1975.00] |
|
|
| Inp | 1975.00 | NIST | |
| Inp | 1975.00 | NIST | |
| Tboil | 588.88 | K | Relay (1.0) Calculated Property |
| Tc | 807.42 | K | Relay (1.0) Calculated Property |
| Tfus | 282.16 | K | Relay (1.0) Calculated Property |
| Vc | 0.823 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [639.16; 721.10] | J/mol×K | [741.86; 965.45] |
|
| Cp,gas | 639.16 | J/mol×K | 741.86 | Joback Calculated Property |
| Cp,gas | 655.49 | J/mol×K | 779.13 | Joback Calculated Property |
| Cp,gas | 670.70 | J/mol×K | 816.39 | Joback Calculated Property |
| Cp,gas | 684.83 | J/mol×K | 853.66 | Joback Calculated Property |
| Cp,gas | 697.91 | J/mol×K | 890.92 | Joback Calculated Property |
| Cp,gas | 709.99 | J/mol×K | 928.19 | Joback Calculated Property |
| Cp,gas | 721.10 | J/mol×K | 965.45 | Joback Calculated Property |
Similar Compounds
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Sources
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