- InChI
- InChI=1S/C11H13NO4/c1-3-8(2)16-11(13)9-4-6-10(7-5-9)12(14)15/h4-8H,3H2,1-2H3
- InChI Key
- OQECQIDEZLGVDR-UHFFFAOYSA-N
- Formula
- C11H13NO4
- SMILES
-
CCC(C)OC(=O)c1ccc([N+](=O)[O-]
)cc1 - Molecular Weight1
- 223.23
- CAS
- 39994-84-8
- Other Names
-
- Benzoic acid, 4-nitro, 1-methylpropyl ester
- Benzoic acid, 4-nitro, 1-methylpropyll ester
- 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° | -56.29 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -306.15 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 28.52 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.38 | kJ/mol | Joback Calculated Property |
| log10WS | -3.73 | Crippen Calculated Property | |
| logPoct/wat | 2.550 | Crippen Calculated Property | |
| McVol | 166.950 | ml/mol | McGowan Calculated Property |
| Pc | 2793.56 | kPa | Joback Calculated Property |
| Inp | [1628.00; 1652.00] |
|
|
| Inp | 1633.00 | NIST | |
| Inp | 1634.00 | NIST | |
| Inp | 1652.00 | NIST | |
| Inp | 1628.00 | NIST | |
| I | [2353.00; 2413.00] |
|
|
| I | 2368.00 | NIST | |
| I | 2382.00 | NIST | |
| I | 2413.00 | NIST | |
| I | 2353.00 | NIST | |
| I | 2353.00 | NIST | |
| Tboil | 710.43 | K | Joback Calculated Property |
| Tc | 947.65 | K | Joback Calculated Property |
| Tfus | 453.44 | K | Joback Calculated Property |
| Vc | 0.643 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [446.27; 509.90] | J/mol×K | [710.43; 947.65] |
|
| Cp,gas | 446.27 | J/mol×K | 710.43 | Joback Calculated Property |
| Cp,gas | 459.28 | J/mol×K | 749.97 | Joback Calculated Property |
| Cp,gas | 471.29 | J/mol×K | 789.50 | Joback Calculated Property |
| Cp,gas | 482.33 | J/mol×K | 829.04 | Joback Calculated Property |
| Cp,gas | 492.43 | J/mol×K | 868.58 | Joback Calculated Property |
| Cp,gas | 501.61 | J/mol×K | 908.12 | Joback Calculated Property |
| Cp,gas | 509.90 | J/mol×K | 947.65 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Nitrobenzoic acid, 2-butyl ester.
Sources
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