- InChI
- InChI=1S/C16H21NO6/c1-11(2)9-22-15(18)6-7-16(19)23-10-13-4-5-14(17(20)21)12(3)8-13/h4-5,8,11H,6-7,9-10H2,1-3H3
- InChI Key
- AYLNQQFQYJFZRM-UHFFFAOYSA-N
- Formula
- C16H21NO6
- SMILES
-
Cc1cc(COC(=O)CCC(=O)OCC(C)C)cc
c1[N+](=O)[O-] - Molecular Weight1
- 323.34
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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 |
|---|---|---|---|
| ΔfusH° | 47.03 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 99.24 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.14 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.926 | Crippen Calculated Property | |
| McVol | 244.840 | ml/mol | McGowan Calculated Property |
| Inp | [2399.00; 2399.00] |
|
|
| Inp | 2399.00 | NIST | |
| Inp | 2399.00 | NIST | |
| Tboil | 624.41 | K | Relay (1.0) Calculated Property |
| Tfus | 299.65 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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 | [352.28; 783.16] | 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 | 3.76640e+01 | |||
| Coefficient B | 1.32162e+00 | |||
| Coefficient C | -6.36120e-04 | |||
| Coefficient D | 6.00000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 352.28 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 428.26 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 496.78 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 558.02 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 612.16 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 659.41 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 699.94 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 733.95 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 761.63 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 783.16 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Succinic acid, isobutyl 3-methyl-4-nitrobenzyl 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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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