From: Synthesis, structure and toxicity evaluation of ethanolamine nitro/chloronitrobenzoates: a combined experimental and theoretical study
Compound
Toxicity (logMRC50)
Heat of formation (kcal mol−1)
Dipole
Η (eV)
1
3.10
− 117.42
19.5258
5.488
2
3.22
− 121.19
17.5964
5.349
3
1.78
− 120.54
11.4651
0.995