{"id":"W4303579100","doi":"10.1002/aic.17923","title":"Experimental determination of dissociation constants (p<i>K<sub>a</sub></i>) for <scp>N</scp>‐(2‐aminoethyl)‐1,3‐propanediamine, 2‐methylpentamethylene diamine, <scp>N,N</scp>‐dimethyldipropylenetriamine, 3,3′‐<scp>diamino‐N</scp>‐methyldipropyl‐amine, <scp>Bis</scp>[2‐(<scp>N,N</scp>‐dimethylamino)ethyl]ether, 2‐[2‐(dimethyl‐amino) ethoxy] ethanol, 2‐(dibutylamino) ethanol, and <scp>N</scp>‐propylethanol‐amine and modeling with artificial neural network","year":2022,"lang":"en","type":"article","venue":"AIChE Journal","topic":"Carbon Dioxide Capture Technologies","field":"Engineering","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Regina","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Gibbs free energy; Diamine; Enthalpy; Dissociation constant; Amine gas treating; Protonation; Physical chemistry; Dissociation (chemistry); Bond-dissociation energy; Ether; Thermodynamics; Medicinal chemistry; Computational chemistry; Organic chemistry; Ion; Physics","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002627511,0.0004729376,0.0002327217,0.0001129924,0.0003472632,0.0002531465,0.0006074929,0.000462232,0.002197039],"category_scores_gemma":[0.0006388349,0.0002502407,0.0002033153,0.000170052,0.000418431,0.0004656337,0.0001830747,0.0009539062,0.000783079],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006828305,"about_ca_system_score_gemma":0.0003628717,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001835935,"about_ca_topic_score_gemma":0.002691196,"domain_scores_codex":[0.9997907,0.00001428385,0.00001054079,0.00006652429,0.00008304268,0.00003493059],"domain_scores_gemma":[0.9995901,0.0001828208,0.00005809121,0.00003018832,0.0001120329,0.00002671965],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001339094,0.0000232951,0.0007020076,0.00008393962,0.00000897743,0.00006778223,0.00007897717,0.0005480639,0.994785,0.0002667738,0.0001663281,0.003135014],"study_design_scores_gemma":[0.000004816585,0.00004355597,0.001278863,0.000003297343,0.00000433316,0.00004405091,0.00004816542,0.00260856,0.9950505,0.00007780785,0.0008289188,0.000007118017],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9752116,0.0009568517,0.01577108,0.0001817638,0.0000732994,0.00004272541,0.001002757,0.0002851721,0.006474673],"genre_scores_gemma":[0.9878194,0.0006918246,0.005954365,0.0000821343,0.000005523433,0.00009116539,0.0005729285,0.00006003998,0.004722517],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002197039,"threshold_uncertainty_score":0.007349789,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01824942418609417,"score_gpt":0.2374404616877433,"score_spread":0.2191910375016491,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}