- InChI
- InChI=1S/C14H18N2O6/c1-2-3-4-5-6-7-22-14(17)11-8-12(15(18)19)10-13(9-11)16(20)21/h8-10H,2-7H2,1H3
- InChI Key
- SALJFNLCUUKOMX-UHFFFAOYSA-N
- Formula
- C14H18N2O6
- SMILES
-
CCCCCCCOC(=O)c1cc([N+](=O)[O-]
)cc([N+](=O)[O-])c1 - Molecular Weight1
- 310.30
- Other Names
-
- Benzoic acid, 3,5-dinitro, heptyl ester
- 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.
- I : 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° | -2.67 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -385.02 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 50.79 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 92.70 | kJ/mol | Joback Calculated Property |
| log10WS | -5.53 | Crippen Calculated Property | |
| logPoct/wat | 3.630 | Crippen Calculated Property | |
| McVol | 226.640 | ml/mol | McGowan Calculated Property |
| Pc | 2083.12 | kPa | Joback Calculated Property |
| Inp | [2236.00; 2281.00] |
|
|
| Inp | 2244.00 | NIST | |
| Inp | 2236.00 | NIST | |
| Inp | 2244.00 | NIST | |
| Inp | 2256.00 | NIST | |
| Inp | 2269.00 | NIST | |
| Inp | 2281.00 | NIST | |
| Inp | 2266.00 | NIST | |
| Inp | 2244.00 | NIST | |
| Inp | 2281.00 | NIST | |
| I | [3164.00; 3210.00] |
|
|
| I | 3164.00 | NIST | |
| I | 3164.00 | NIST | |
| I | 3189.00 | NIST | |
| I | 3205.00 | NIST | |
| I | 3210.00 | NIST | |
| I | 3164.00 | NIST | |
| I | 3210.00 | NIST | |
| Tboil | 936.33 | K | Joback Calculated Property |
| Tc | 1176.75 | K | Joback Calculated Property |
| Tfus | 658.38 | K | Joback Calculated Property |
| Vc | 0.899 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [700.28; 749.32] | J/mol×K | [936.33; 1176.75] |
|
| Cp,gas | 700.28 | J/mol×K | 936.33 | Joback Calculated Property |
| Cp,gas | 711.12 | J/mol×K | 976.40 | Joback Calculated Property |
| Cp,gas | 720.84 | J/mol×K | 1016.47 | Joback Calculated Property |
| Cp,gas | 729.47 | J/mol×K | 1056.54 | Joback Calculated Property |
| Cp,gas | 737.07 | J/mol×K | 1096.61 | Joback Calculated Property |
| Cp,gas | 743.67 | J/mol×K | 1136.68 | Joback Calculated Property |
| Cp,gas | 749.32 | J/mol×K | 1176.75 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to heptyl 3,5-dinitrobenzoate.
Sources
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