- InChI
- InChI=1S/C16H19NO6/c1-12(2)5-4-10-22-15(18)8-9-16(19)23-14-7-3-6-13(11-14)17(20)21/h3,6-9,11-12H,4-5,10H2,1-2H3/b9-8+
- InChI Key
- HIXNGXHMSBGFIT-CMDGGOBGSA-N
- Formula
- C16H19NO6
- SMILES
-
CC(C)CCCOC(=O)C=CC(=O)Oc1cccc(
[N+](=O)[O-])c1 - Molecular Weight1
- 321.33
- 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.
- 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° | -167.89 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -536.93 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 44.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 88.62 | kJ/mol | Joback Calculated Property |
| log10WS | -4.26 | Crippen Calculated Property | |
| logPoct/wat | 3.036 | Crippen Calculated Property | |
| McVol | 240.540 | ml/mol | McGowan Calculated Property |
| Pc | 1933.83 | kPa | Joback Calculated Property |
| Inp | [2507.00; 2507.00] |
|
|
| Inp | 2507.00 | NIST | |
| Inp | 2507.00 | NIST | |
| Tboil | 905.28 | K | Joback Calculated Property |
| Tc | 1135.85 | K | Joback Calculated Property |
| Tfus | 576.87 | K | Joback Calculated Property |
| Vc | 0.927 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [727.31; 782.22] | J/mol×K | [905.28; 1135.85] |
|
| Cp,gas | 727.31 | J/mol×K | 905.28 | Joback Calculated Property |
| Cp,gas | 739.14 | J/mol×K | 943.71 | Joback Calculated Property |
| Cp,gas | 749.84 | J/mol×K | 982.14 | Joback Calculated Property |
| Cp,gas | 759.46 | J/mol×K | 1020.56 | Joback Calculated Property |
| Cp,gas | 768.03 | J/mol×K | 1058.99 | Joback Calculated Property |
| Cp,gas | 775.61 | J/mol×K | 1097.42 | Joback Calculated Property |
| Cp,gas | 782.22 | J/mol×K | 1135.85 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, isohexyl 3-nitrophenyl ester.
Sources
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