- InChI
- InChI=1S/C12H13NO4/c1-9(2)7-8-17-12(14)10-3-5-11(6-4-10)13(15)16/h3-7H,8H2,1-2H3
- InChI Key
- MBCPNFHFYXLONQ-UHFFFAOYSA-N
- Formula
- C12H13NO4
- SMILES
-
CC(C)=CCOC(=O)c1ccc([N+](=O)[O
-])cc1 - Molecular Weight1
- 235.24
- 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.
- 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° | 26.24 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -214.08 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 33.53 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.03 | kJ/mol | Joback Calculated Property |
| log10WS | -3.89 | Crippen Calculated Property | |
| logPoct/wat | 2.718 | Crippen Calculated Property | |
| McVol | 176.740 | ml/mol | McGowan Calculated Property |
| Pc | 2659.77 | kPa | Joback Calculated Property |
| Inp | 1811.00 | NIST | |
| Tboil | 737.79 | K | Joback Calculated Property |
| Tc | 978.69 | K | Joback Calculated Property |
| Tfus | 460.67 | K | Joback Calculated Property |
| Vc | 0.686 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [472.70; 535.61] | J/mol×K | [737.79; 978.69] | 
|
| Cp,gas | 472.70 | J/mol×K | 737.79 | Joback Calculated Property |
| Cp,gas | 485.49 | J/mol×K | 777.94 | Joback Calculated Property |
| Cp,gas | 497.28 | J/mol×K | 818.09 | Joback Calculated Property |
| Cp,gas | 508.14 | J/mol×K | 858.24 | Joback Calculated Property |
| Cp,gas | 518.11 | J/mol×K | 898.39 | Joback Calculated Property |
| Cp,gas | 527.25 | J/mol×K | 938.54 | Joback Calculated Property |
| Cp,gas | 535.61 | J/mol×K | 978.69 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Nitrobenzoic acid, 3-methylbut-2-enyl ester.
Sources
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