- InChI
- InChI=1S/C17H20ClNO4/c18-11-3-1-2-4-12-22-16(20)9-10-17(21)23-15-7-5-14(13-19)6-8-15/h5-8H,1-4,9-12H2
- InChI Key
- YOKNTAJUAZKDJU-UHFFFAOYSA-N
- Formula
- C17H20ClNO4
- SMILES
-
N#Cc1ccc(OC(=O)CCC(=O)OCCCCCCC
l)cc1 - Molecular Weight1
- 337.80
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -646.21 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 47.88 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 108.45 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.586 | Crippen Calculated Property | |
| McVol | 255.130 | ml/mol | McGowan Calculated Property |
| Inp | [2743.00; 2743.00] |
|
|
| Inp | 2743.00 | NIST | |
| Inp | 2743.00 | NIST | |
| Tfus | 327.89 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [358.87; 775.78] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 4.85380e+01 | |||
| Coefficient B | 1.31240e+00 | |||
| Coefficient C | -6.65360e-04 | |||
| Coefficient D | 8.02000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 358.87 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 433.11 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 499.78 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 559.14 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 611.43 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 656.91 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 695.83 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 728.44 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 755.01 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 775.78 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Succinic acid, 6-chlorohexyl 4-cyanophenyl 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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