- InChI
- InChI=1S/C20H21ClFNO4/c1-4-7-17(12(2)3)26-19(24)15-10-6-11-16(23-15)20(25)27-18-13(21)8-5-9-14(18)22/h5-6,8-12,17H,4,7H2,1-3H3
- InChI Key
- GYNARBVBPTWGSZ-UHFFFAOYSA-N
- Formula
- C20H21ClFNO4
- SMILES
-
CCCC(OC(=O)c1cccc(C(=O)Oc2c(F)
cccc2Cl)n1)C(C)C - Molecular Weight1
- 393.84
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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 | 0.8988 | Relay (1.0) Calculated Property | |
| ΔfG° | -363.61 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -769.42 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 102.92 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.51 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.76 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.075 | Crippen Calculated Property | |
| McVol | 284.010 | ml/mol | McGowan Calculated Property |
| Pc | 1437.64 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2590.00; 2590.00] |
|
|
| Inp | 2590.00 | NIST | |
| Inp | 2590.00 | NIST | |
| Tboil | 654.19 | K | Relay (1.0) Calculated Property |
| Tc | 921.07 | K | Relay (1.0) Calculated Property |
| Tfus | 332.55 | K | Relay (1.0) Calculated Property |
| Vc | 1.021 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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