- InChI
- InChI=1S/C18H16ClNO5/c1-10(21)20-16-7-4-12(19)8-15(16)18(23)14-6-5-13(24-3)9-17(14)25-11(2)22/h4-9H,1-3H3,(H,20,21)
- InChI Key
- ZNHUPRBLVNMYTL-UHFFFAOYSA-N
- Formula
- C18H16ClNO5
- SMILES
-
COc1ccc(C(=O)c2cc(Cl)ccc2NC(C)
=O)c(OC(C)=O)c1 - Molecular Weight1
- 361.78
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -232.32 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -552.12 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 45.37 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.74 | kJ/mol | Joback Calculated Property |
| log10WS | -4.75 | Crippen Calculated Property | |
| logPoct/wat | 3.463 | Crippen Calculated Property | |
| McVol | 255.630 | ml/mol | McGowan Calculated Property |
| Pc | 2041.91 | kPa | Joback Calculated Property |
| Inp | [2990.00; 2990.00] |
|
|
| Inp | 2990.00 | NIST | |
| Inp | 2990.00 | NIST | |
| Tboil | 978.57 | K | Joback Calculated Property |
| Tc | 1218.68 | K | Joback Calculated Property |
| Tfus | 672.37 | K | Joback Calculated Property |
| Vc | 0.966 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [743.03; 776.20] | J/mol×K | [978.57; 1218.68] |
|
| Cp,gas | 743.03 | J/mol×K | 978.57 | Joback Calculated Property |
| Cp,gas | 751.93 | J/mol×K | 1018.59 | Joback Calculated Property |
| Cp,gas | 759.46 | J/mol×K | 1058.61 | Joback Calculated Property |
| Cp,gas | 765.64 | J/mol×K | 1098.62 | Joback Calculated Property |
| Cp,gas | 770.48 | J/mol×K | 1138.64 | Joback Calculated Property |
| Cp,gas | 773.99 | J/mol×K | 1178.66 | Joback Calculated Property |
| Cp,gas | 776.20 | J/mol×K | 1218.68 | Joback Calculated Property |
Similar Compounds
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Sources
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