- InChI
- InChI=1S/C12H13NO4/c1-3-4-9(2)17-12(14)10-5-7-11(8-6-10)13(15)16/h3,5-9H,1,4H2,2H3
- InChI Key
- XOURINZFXLPYEX-UHFFFAOYSA-N
- Formula
- C12H13NO4
- SMILES
-
C=CCC(C)OC(=O)c1ccc([N+](=O)[O
-])cc1 - Molecular Weight1
- 235.24
- Other Names
-
- 4-Penten-2-yl 4-nitrobenzoate
- 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° | 39.97 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -201.36 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 29.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.93 | kJ/mol | Joback Calculated Property |
| log10WS | -4.00 | Crippen Calculated Property | |
| logPoct/wat | 2.716 | Crippen Calculated Property | |
| McVol | 176.740 | ml/mol | McGowan Calculated Property |
| Pc | 2640.67 | kPa | Joback Calculated Property |
| Inp | [1706.00; 1728.00] |
|
|
| Inp | 1706.00 | NIST | |
| Inp | 1716.00 | NIST | |
| Inp | Outlier 1728.00 | NIST | |
| Inp | 1708.00 | NIST | |
| Inp | 1708.00 | NIST | |
| Inp | 1706.00 | NIST | |
| I | [2484.00; 2538.00] |
|
|
| I | 2498.00 | NIST | |
| I | 2511.00 | NIST | |
| I | 2538.00 | NIST | |
| I | 2484.00 | NIST | |
| I | 2498.00 | NIST | |
| I | 2484.00 | NIST | |
| Tboil | 729.99 | K | Joback Calculated Property |
| Tc | 967.12 | K | Joback Calculated Property |
| Tfus | 462.95 | K | Joback Calculated Property |
| Vc | 0.680 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [473.87; 536.48] | J/mol×K | [729.99; 967.12] |
|
| Cp,gas | 473.87 | J/mol×K | 729.99 | Joback Calculated Property |
| Cp,gas | 486.72 | J/mol×K | 769.51 | Joback Calculated Property |
| Cp,gas | 498.55 | J/mol×K | 809.03 | Joback Calculated Property |
| Cp,gas | 509.40 | J/mol×K | 848.56 | Joback Calculated Property |
| Cp,gas | 519.31 | J/mol×K | 888.08 | Joback Calculated Property |
| Cp,gas | 528.33 | J/mol×K | 927.60 | Joback Calculated Property |
| Cp,gas | 536.48 | J/mol×K | 967.12 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-nitro, 1-methyl-3-butenyl ester.
Sources
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.