- InChI
- InChI=1S/C15H17Cl2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3
- InChI Key
- YJUYRXJNOPICDZ-UHFFFAOYSA-N
- Formula
- C15H17Cl2NO2
- SMILES
-
CCCCCCCC(=O)Oc1c(Cl)cc(C#N)cc1
Cl - Molecular Weight1
- 314.21
- CAS
- 1689-98-1
- 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).
- 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 | 0.8246 | Relay (1.0) Calculated Property | |
| ΔfG° | 34.34 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -320.84 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 40.17 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 94.35 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.26 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.16 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.131 | Crippen Calculated Property | |
| McVol | 231.750 | ml/mol | McGowan Calculated Property |
| Pc | 1700.50 | kPa | Joback Calculated Property |
| Tboil | 595.18 | K | Relay (1.0) Calculated Property |
| Tc | 870.18 | K | Relay (1.0) Calculated Property |
| Tfus | 331.95 | K | Relay (1.0) Calculated Property |
| Vc | 0.849 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [621.71; 677.70] | J/mol×K | [837.45; 1056.76] | 
|
| Cp,gas | 621.71 | J/mol×K | 837.45 | Joback Calculated Property |
| Cp,gas | 633.18 | J/mol×K | 874.00 | Joback Calculated Property |
| Cp,gas | 643.77 | J/mol×K | 910.55 | Joback Calculated Property |
| Cp,gas | 653.50 | J/mol×K | 947.10 | Joback Calculated Property |
| Cp,gas | 662.38 | J/mol×K | 983.66 | Joback Calculated Property |
| Cp,gas | 670.44 | J/mol×K | 1020.21 | Joback Calculated Property |
| Cp,gas | 677.70 | J/mol×K | 1056.76 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Octanoate-3,5-dichlorobenzonitrile.
Sources
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