- InChI
- InChI=1S/C9H9NO4/c1-6-5-7(9(11)14-2)3-4-8(6)10(12)13/h3-5H,1-2H3
- InChI Key
- IEFONJKJLZFGKQ-UHFFFAOYSA-N
- Formula
- C9H9NO4
- SMILES
-
COC(=O)c1ccc([N+](=O)[O-])c(C)
c1 - Molecular Weight1
- 195.17
- CAS
- 24078-21-5
- Other Names
-
- m-Toluic acid, 4-nitro-, methyl ester
- methyl 3-methyl-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).
- 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° | -80.32 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -271.06 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 26.48 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.97 | kJ/mol | Joback Calculated Property |
| log10WS | -2.84 | Crippen Calculated Property | |
| logPoct/wat | 1.690 | Crippen Calculated Property | |
| McVol | 138.770 | ml/mol | McGowan Calculated Property |
| Pc | 3368.44 | kPa | Joback Calculated Property |
| Tboil | 670.09 | K | Joback Calculated Property |
| Tc | 913.32 | K | Joback Calculated Property |
| Tfus | 458.42 | K | Joback Calculated Property |
| Vc | 0.537 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [344.48; 399.91] | J/mol×K | [670.09; 913.32] | 
|
| Cp,gas | 344.48 | J/mol×K | 670.09 | Joback Calculated Property |
| Cp,gas | 355.76 | J/mol×K | 710.63 | Joback Calculated Property |
| Cp,gas | 366.20 | J/mol×K | 751.17 | Joback Calculated Property |
| Cp,gas | 375.83 | J/mol×K | 791.70 | Joback Calculated Property |
| Cp,gas | 384.65 | J/mol×K | 832.24 | Joback Calculated Property |
| Cp,gas | 392.67 | J/mol×K | 872.78 | Joback Calculated Property |
| Cp,gas | 399.91 | J/mol×K | 913.32 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-methyl-4-nitro-, methyl ester.
Sources
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