- InChI
- InChI=1S/C10H9NO6/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)11(14)15/h3-5H,1-2H3
- InChI Key
- GGTSJKFPGKFLCZ-UHFFFAOYSA-N
- Formula
- C10H9NO6
- SMILES
-
COC(=O)c1cc(C(=O)OC)cc([N+](=O
)[O-])c1 - Molecular Weight1
- 239.18
- CAS
- 13290-96-5
- Other Names
-
- Dimethyl 5-nitroisophthalate
- Isophthalic acid, 5-nitro-, dimethyl ester
- 5-Nitroisophthalic acid, dimethyl 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).
- 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° | -305.82 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -536.50 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 31.85 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.36 | kJ/mol | Joback Calculated Property |
| log10WS | -2.61 | Crippen Calculated Property | |
| logPoct/wat | 1.168 | Crippen Calculated Property | |
| McVol | 160.300 | ml/mol | McGowan Calculated Property |
| Pc | 3181.14 | kPa | Joback Calculated Property |
| Tboil | 769.26 | K | Joback Calculated Property |
| Tc | 1009.15 | K | Joback Calculated Property |
| Tfus | 541.85 | K | Joback Calculated Property |
| Vc | 0.618 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [426.39; 473.04] | J/mol×K | [769.26; 1009.15] | 
|
| Cp,gas | 426.39 | J/mol×K | 769.26 | Joback Calculated Property |
| Cp,gas | 436.56 | J/mol×K | 809.24 | Joback Calculated Property |
| Cp,gas | 445.78 | J/mol×K | 849.22 | Joback Calculated Property |
| Cp,gas | 454.05 | J/mol×K | 889.21 | Joback Calculated Property |
| Cp,gas | 461.36 | J/mol×K | 929.19 | Joback Calculated Property |
| Cp,gas | 467.69 | J/mol×K | 969.17 | Joback Calculated Property |
| Cp,gas | 473.04 | J/mol×K | 1009.15 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-Benzenedicarboxylic acid, 5-nitro-, dimethyl ester.
Sources
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