- InChI
- InChI=1S/C10H11NO4/c1-7(2)15-10(12)8-3-5-9(6-4-8)11(13)14/h3-7H,1-2H3
- InChI Key
- JSZSPHFHMMXJEU-UHFFFAOYSA-N
- Formula
- C10H11NO4
- SMILES
-
CC(C)OC(=O)c1ccc([N+](=O)[O-])
cc1 - Molecular Weight1
- 209.20
- CAS
- 13756-40-6
- Other Names
-
- 4-Nitrobenzoic acid, isopropyl ester
- Isopropyl 4-nitrobenzoate
- Benzoic acid, 4-nitro, isopropyl 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° | -64.71 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -285.51 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 25.93 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.15 | kJ/mol | Joback Calculated Property |
| log10WS | -3.31 | Crippen Calculated Property | |
| logPoct/wat | 2.160 | Crippen Calculated Property | |
| McVol | 152.860 | ml/mol | McGowan Calculated Property |
| Pc | 3100.18 | kPa | Joback Calculated Property |
| Inp | [1528.00; 1551.00] |
|
|
| Inp | 1540.00 | NIST | |
| Inp | 1536.00 | NIST | |
| Inp | 1551.00 | NIST | |
| Inp | 1528.00 | NIST | |
| Inp | 1540.00 | NIST | |
| Inp | 1540.00 | NIST | |
| I | [2256.00; 2339.00] |
|
|
| I | 2287.00 | NIST | |
| I | 2300.00 | NIST | |
| I | 2339.00 | NIST | |
| I | 2256.00 | NIST | |
| I | 2256.00 | NIST | |
| Tboil | 687.55 | K | Joback Calculated Property |
| Tc | 929.72 | K | Joback Calculated Property |
| Tfus | 442.17 | K | Joback Calculated Property |
| Vc | 0.588 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [395.71; 456.29] | J/mol×K | [687.55; 929.72] |
|
| Cp,gas | 395.71 | J/mol×K | 687.55 | Joback Calculated Property |
| Cp,gas | 408.14 | J/mol×K | 727.91 | Joback Calculated Property |
| Cp,gas | 419.60 | J/mol×K | 768.27 | Joback Calculated Property |
| Cp,gas | 430.12 | J/mol×K | 808.64 | Joback Calculated Property |
| Cp,gas | 439.73 | J/mol×K | 849.00 | Joback Calculated Property |
| Cp,gas | 448.44 | J/mol×K | 889.36 | Joback Calculated Property |
| Cp,gas | 456.29 | J/mol×K | 929.72 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-nitro-, 1-methylethyl ester.
Sources
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