- InChI
- InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13)
- InChI Key
- KFIRODWJCYBBHY-UHFFFAOYSA-N
- Formula
- C8H5NO6
- SMILES
-
O=C(O)c1cccc([N+](=O)[O-])c1C(
=O)O - Molecular Weight1
- 211.13
- CAS
- 603-11-2
- Other Names
-
- 3-Nitrophthalic acid
- 3-nitro-1,2-benzenedicarboxylic acid
- Phthalic acid, 3-nitro-
- m-Nitrophthalic acid
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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 |
|---|---|---|---|
| ω | 0.9520 | Relay (1.0) Calculated Property | |
| ΔfG° | -386.30 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -607.68 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 55.30 | kJ/mol | Experimental and computational thermochemistry of 3- and 4-nitrophthalic acids |
| ΔvapH° | 113.75 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.25 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.01 | Aq. Solubility Prediction | |
| logPoct/wat | 0.991 | Crippen Calculated Property | |
| McVol | 132.120 | ml/mol | McGowan Calculated Property |
| Pc | 5382.80 | kPa | Joback Calculated Property |
| Tboil | 558.45 | K | Relay (1.0) Calculated Property |
| Tc | 913.53 | K | Relay (1.0) Calculated Property |
| Tfus | 432.90 | K | Relay (1.0) Calculated Property |
| Vc | 0.458 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [352.06; 376.40] | J/mol×K | [863.02; 1085.33] | 
|
| Cp,gas | 352.06 | J/mol×K | 863.02 | Joback Calculated Property |
| Cp,gas | 357.35 | J/mol×K | 900.07 | Joback Calculated Property |
| Cp,gas | 362.11 | J/mol×K | 937.12 | Joback Calculated Property |
| Cp,gas | 366.37 | J/mol×K | 974.18 | Joback Calculated Property |
| Cp,gas | 370.16 | J/mol×K | 1011.23 | Joback Calculated Property |
| Cp,gas | 373.49 | J/mol×K | 1048.28 | Joback Calculated Property |
| Cp,gas | 376.40 | J/mol×K | 1085.33 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1,2-Benzenedicarboxylic acid, 3-nitro-.
Mixtures
- 1,2-Benzenedicarboxylic acid, 3-nitro- + Water
- 1,2-Benzenedicarboxylic acid, 3-nitro- + Acetic acid, methyl ester
- 1,2-Benzenedicarboxylic acid, 3-nitro- + Ethyl Acetate
- 1,2-Benzenedicarboxylic acid, 3-nitro- + Acetic acid, butyl ester
- Ethyl formate + 1,2-Benzenedicarboxylic acid, 3-nitro-
- 1,2-Benzenedicarboxylic acid, 3-nitro- + Tetrahydrofuran
- 1,2-Benzenedicarboxylic acid, 3-nitro- + Acetone
- 1,2-Benzenedicarboxylic acid, 3-nitro- + 1,4-Dioxane
- 1,2-Benzenedicarboxylic acid, 3-nitro- + Water
- 1,2-Benzenedicarboxylic acid, 3-nitro- + 1,4-Dioxane
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Solid liquid phase equilibrium and phase diagram for ternary 3-nitrophthalic acid 4-nitrophthalic acid water system at 283.15K and 333.15K
- Solid-liquid equilibrium (SLE) of ternary system 3-nitrophthalic acid + 4-nitrophthalic acid + 1,4-dioxane at (283.15, 293.15, 303.15, 313.15 and 323.15) K
- Experimental and computational thermochemistry of 3- and 4-nitrophthalic acids
- Solubility of 3-Nitrophthalic Acid in Different Solvents between 278 K and 353 K
- Equilibrium Solubility of 3- and 4-Nitrophthalic Acids in Water
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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