- InChI
- InChI=1S/C16H14BrNO3/c1-2-21-16(20)12-7-5-6-11(10-12)15(19)18-14-9-4-3-8-13(14)17/h3-10H,2H2,1H3,(H,18,19)
- InChI Key
- HNAQDMRCRNJUKF-UHFFFAOYSA-N
- Formula
- C16H14BrNO3
- SMILES
-
CCOC(=O)c1cccc(C(O)=Nc2ccccc2B
r)c1 - Molecular Weight1
- 348.19
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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).
- 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 |
|---|---|---|---|
| ω | 0.8887 | Relay (1.0) Calculated Property | |
| ΔfG° | -77.12 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -339.52 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 119.25 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.21 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.74 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.262 | Crippen Calculated Property | |
| McVol | 225.270 | ml/mol | McGowan Calculated Property |
| Pc | 2462.92 | kPa | Joback Calculated Property |
| Inp | [2699.00; 2699.00] |
|
|
| Inp | 2699.00 | NIST | |
| Inp | 2699.00 | NIST | |
| Tboil | 662.57 | K | Relay (1.0) Calculated Property |
| Tc | 939.38 | K | Relay (1.0) Calculated Property |
| Tfus | 401.06 | K | Relay (1.0) Calculated Property |
| Vc | 0.789 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, monoamide, N-(2-bromophenyl)-, ethyl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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