- InChI
- InChI=1S/C19H18BrNO4/c1-13(2)24-14-7-9-15(10-8-14)25-19(23)12-11-18(22)21-17-6-4-3-5-16(17)20/h3-13H,1-2H3,(H,21,22)/b12-11+
- InChI Key
- MHGKFTLESWOHIN-VAWYXSNFSA-N
- Formula
- C19H18BrNO4
- SMILES
-
CC(C)Oc1ccc(OC(=O)C=CC(=O)Nc2c
cccc2Br)cc1 - Molecular Weight1
- 404.25
- 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° | 28.31 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -283.23 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 44.91 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 94.52 | kJ/mol | Joback Calculated Property |
| log10WS | -5.72 | Crippen Calculated Property | |
| logPoct/wat | 4.337 | Crippen Calculated Property | |
| McVol | 269.110 | ml/mol | McGowan Calculated Property |
| Pc | 2111.94 | kPa | Joback Calculated Property |
| Inp | [3033.00; 3033.00] |
|
|
| Inp | 3033.00 | NIST | |
| Inp | 3033.00 | NIST | |
| Tboil | 970.07 | K | Joback Calculated Property |
| Tc | 1215.53 | K | Joback Calculated Property |
| Tfus | 618.47 | K | Joback Calculated Property |
| Vc | 1.002 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [779.34; 828.77] | J/mol×K | [970.07; 1215.53] |
|
| Cp,gas | 779.34 | J/mol×K | 970.07 | Joback Calculated Property |
| Cp,gas | 790.17 | J/mol×K | 1010.98 | Joback Calculated Property |
| Cp,gas | 799.87 | J/mol×K | 1051.89 | Joback Calculated Property |
| Cp,gas | 808.51 | J/mol×K | 1092.80 | Joback Calculated Property |
| Cp,gas | 816.16 | J/mol×K | 1133.71 | Joback Calculated Property |
| Cp,gas | 822.89 | J/mol×K | 1174.62 | Joback Calculated Property |
| Cp,gas | 828.77 | J/mol×K | 1215.53 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, monoamide, N-(2-bromophenyl)-, 4-isopropoxyphenyl ester.
Sources
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