- InChI
- InChI=1S/C15H19ClN2O6/c16-7-5-3-1-2-4-6-8-24-15(19)12-9-13(17(20)21)11-14(10-12)18(22)23/h9-11H,1-8H2
- InChI Key
- XYJFAXKBTUZNEO-UHFFFAOYSA-N
- Formula
- C15H19ClN2O6
- SMILES
-
O=C(OCCCCCCCCCl)c1cc([N+](=O)[
O-])cc([N+](=O)[O-])c1 - Molecular Weight1
- 358.77
- 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).
- 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 | 1.0699 | Relay (... Calculated Property | |
| ΔfG° | -6.18 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -458.84 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 57.57 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 111.61 | kJ/mol | Relay (... Calculated Property |
| IE | 10.49 | eV | Relay (... Calculated Property |
| log10WS | -5.89 | Relay (... Calculated Property | |
| logPoct/wat | 4.239 | Crippen Calculated Property | |
| McVol | 252.970 | ml/mol | McGowan Calculated Property |
| Pc | 1851.52 | kPa | Joback Calculated Property |
| Inp | [2793.00; 2793.00] |
|
|
| Inp | 2793.00 | NIST | |
| Inp | 2793.00 | NIST | |
| Tboil | 626.48 | K | Relay (... Calculated Property |
| Tc | 938.00 | K | Relay (... Calculated Property |
| Tfus | 324.57 | K | Relay (... Calculated Property |
| Vc | 0.899 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [775.98; 819.29] | J/mol×K | [996.64; 1238.89] |
|
| Cp,gas | 775.98 | J/mol×K | 996.64 | Joback Calculated Property |
| Cp,gas | 785.79 | J/mol×K | 1037.01 | Joback Calculated Property |
| Cp,gas | 794.50 | J/mol×K | 1077.39 | Joback Calculated Property |
| Cp,gas | 802.16 | J/mol×K | 1117.76 | Joback Calculated Property |
| Cp,gas | 808.81 | J/mol×K | 1158.14 | Joback Calculated Property |
| Cp,gas | 814.50 | J/mol×K | 1198.51 | Joback Calculated Property |
| Cp,gas | 819.29 | J/mol×K | 1238.89 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 8-Chlorooctyl 3,5-dinitrobenzoate.
Sources
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