- InChI
- InChI=1S/C17H9BrF5NO3/c18-9-3-1-2-4-10(9)24-11(25)5-6-12(26)27-7-8-13(19)15(21)17(23)16(22)14(8)20/h1-6H,7H2,(H,24,25)/b6-5+
- InChI Key
- MQVQSVSRYMMRCP-AATRIKPKSA-N
- Formula
- C17H9BrF5NO3
- SMILES
-
O=C(C=CC(=O)OCc1c(F)c(F)c(F)c(
F)c1F)Nc1ccccc1Br - Molecular Weight1
- 450.15
- 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° | -893.66 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1130.88 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 55.91 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 86.61 | kJ/mol | Joback Calculated Property |
| log10WS | -6.58 | Crippen Calculated Property | |
| logPoct/wat | 4.383 | Crippen Calculated Property | |
| McVol | 243.910 | ml/mol | McGowan Calculated Property |
| Pc | 1957.87 | kPa | Joback Calculated Property |
| Inp | [2714.00; 2714.00] |
|
|
| Inp | 2714.00 | NIST | |
| Inp | 2714.00 | NIST | |
| Tboil | 918.60 | K | Joback Calculated Property |
| Tc | 1138.42 | K | Joback Calculated Property |
| Tfus | 641.73 | K | Joback Calculated Property |
| Vc | 0.969 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [670.10; 711.13] | J/mol×K | [918.60; 1138.42] |
|
| Cp,gas | 670.10 | J/mol×K | 918.60 | Joback Calculated Property |
| Cp,gas | 678.80 | J/mol×K | 955.24 | Joback Calculated Property |
| Cp,gas | 686.70 | J/mol×K | 991.87 | Joback Calculated Property |
| Cp,gas | 693.85 | J/mol×K | 1028.51 | Joback Calculated Property |
| Cp,gas | 700.27 | J/mol×K | 1065.15 | Joback Calculated Property |
| Cp,gas | 706.02 | J/mol×K | 1101.79 | Joback Calculated Property |
| Cp,gas | 711.13 | J/mol×K | 1138.42 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, monoamide, N-(2-bromophenyl)-, pentafluorobenzyl ester.
Sources
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