- InChI
- InChI=1S/C12H14N2O6/c1-8(2)3-4-20-12(15)9-5-10(13(16)17)7-11(6-9)14(18)19/h5-8H,3-4H2,1-2H3
- InChI Key
- OVANGOIYCAFEOP-UHFFFAOYSA-N
- Formula
- C12H14N2O6
- SMILES
-
CC(C)CCOC(=O)c1cc([N+](=O)[O-]
)cc([N+](=O)[O-])c1 - Molecular Weight1
- 282.25
- Other Names
-
- Benzoic acid, 3,5-dinitro, 3-methylbutyl ester
- 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).
- 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.
- Ip : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 43.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 92.21 | kJ/mol | Relay (1.0) Calculated Property |
| log10WS | -4.31 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.706 | Crippen Calculated Property | |
| McVol | 198.460 | ml/mol | McGowan Calculated Property |
| Pc | 2421.88 | kPa | Joback Calculated Property |
| Inp | [1995.00; 2018.00] |
|
|
| Inp | 1995.00 | NIST | |
| Inp | 1995.00 | NIST | |
| Inp | 2003.00 | NIST | |
| Inp | 2018.00 | NIST | |
| Inp | 2015.00 | NIST | |
| Inp | 2015.00 | NIST | |
| Ip | [2913.00; 2954.00] |
|
|
| Ip | 2913.00 | NIST | |
| Ip | 2934.00 | NIST | |
| Ip | 2954.00 | NIST | |
| Ip | 2943.00 | NIST | |
| Ip | 2943.00 | NIST | |
| Ip | 2913.00 | NIST | |
| Tboil | 588.95 | K | Relay (1.0) Calculated Property |
| Tc | 872.29 | K | Relay (1.0) Calculated Property |
| Tfus | 313.39 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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 | [278.26; 614.92] | 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 | 2.13820e+01 | |||
| Coefficient B | 1.09576e+00 | |||
| Coefficient C | -5.91520e-04 | |||
| Coefficient D | 8.93000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 278.26 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 338.96 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 393.18 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 441.20 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 483.30 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 519.76 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 550.88 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 576.92 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 598.17 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 614.92 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Isopentyl 3,5-dinitrobenzoate.
Sources
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.
Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.