- InChI
- InChI=1S/C18H25NO6/c1-3-4-5-7-14(2)24-17(20)8-6-9-18(21)25-16-12-10-15(11-13-16)19(22)23/h10-14H,3-9H2,1-2H3
- InChI Key
- INJCPVJTWDCFCY-UHFFFAOYSA-N
- Formula
- C18H25NO6
- SMILES
-
CCCCCC(C)OC(=O)CCCC(=O)Oc1ccc(
[N+](=O)[O-])cc1 - Molecular Weight1
- 351.39
- 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).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -813.68 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 52.60 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 108.58 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.02 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.183 | Crippen Calculated Property | |
| McVol | 273.020 | ml/mol | McGowan Calculated Property |
| Inp | [2594.00; 2594.00] |
|
|
| Inp | 2594.00 | NIST | |
| Inp | 2594.00 | NIST | |
| Tboil | 639.86 | K | Relay (1.0) Calculated Property |
| Tfus | 320.78 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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 | [392.15; 889.39] | 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 | 2.15470e+01 | |||
| Coefficient B | 1.57110e+00 | |||
| Coefficient C | -8.11960e-04 | |||
| Coefficient D | 1.08700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 392.15 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 480.56 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 559.87 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 630.43 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 692.59 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 746.70 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 793.08 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 832.10 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 864.08 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 889.39 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, hept-2-yl 4-nitrophenyl 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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