- InChI
- InChI=1S/C19H20ClNO3/c1-2-3-6-12-24-19(23)15-9-7-8-14(13-15)18(22)21-17-11-5-4-10-16(17)20/h4-5,7-11,13H,2-3,6,12H2,1H3,(H,21,22)
- InChI Key
- KKFSEOBLEPTCEJ-UHFFFAOYSA-N
- Formula
- C19H20ClNO3
- SMILES
-
CCCCCOC(=O)c1cccc(C(O)=Nc2cccc
c2Cl)c1 - Molecular Weight1
- 345.82
- 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 | 1.0215 | Relay (1.0) Calculated Property | |
| ΔfG° | -52.09 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -448.56 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 123.56 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.26 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.44 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.323 | Crippen Calculated Property | |
| McVol | 262.280 | ml/mol | McGowan Calculated Property |
| Pc | 1723.16 | kPa | Joback Calculated Property |
| Inp | [2939.00; 2939.00] |
|
|
| Inp | 2939.00 | NIST | |
| Inp | 2939.00 | NIST | |
| Tboil | 665.27 | K | Relay (1.0) Calculated Property |
| Tc | 954.75 | K | Relay (1.0) Calculated Property |
| Tfus | 372.80 | K | Relay (1.0) Calculated Property |
| Vc | 0.937 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, monoamide, N-(2-chlorophenyl)-, pentyl ester.
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
- Joback Method
- McGowan Method
- NIST Webbook
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