{"id":"W2892164521","doi":"10.1021/acs.jpcb.8b04843","title":"Formation Constants and Conformational Analysis of Carbamates in Aqueous Solutions of 2-Methylpiperidine and CO<sub>2</sub> from 283 to 313 K by NMR Spectroscopy","year":2018,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Thermodynamic properties of mixtures","field":"Chemical Engineering","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Guelph","funders":"Natural Sciences and Engineering Research Council of Canada; Agence Nationale de la Recherche; Compute Canada","keywords":"Aqueous solution; Chemistry; Nuclear magnetic resonance spectroscopy; Steric effects; Carbamate; Equilibrium constant; Spectroscopy; Physical chemistry; Chemical shift; Enthalpy; Carboxylate; Density functional theory; Computational chemistry; Organic chemistry; Thermodynamics","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001684095,0.0001058407,0.0003452998,0.00005023711,0.0000298483,0.00000844881,0.0001491087,0.0000449614,0.00001530821],"category_scores_gemma":[0.0001193629,0.00007639662,0.00006180024,0.0001752966,0.0002070925,0.0001260322,0.00005428743,0.0001603805,5.35286e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005219133,"about_ca_system_score_gemma":0.00002132455,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003178859,"about_ca_topic_score_gemma":0.000004673953,"domain_scores_codex":[0.9991956,0.00001982091,0.0003827281,0.00006234624,0.0002095612,0.0001298865],"domain_scores_gemma":[0.999238,0.0002036639,0.0002549964,0.0001133535,0.0001218861,0.00006813189],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001593594,0.00004369099,0.00002753466,0.00003675306,0.0002029923,2.987227e-7,0.001150532,0.0008160981,0.9971656,0.00002109562,0.0001216798,0.0002543834],"study_design_scores_gemma":[0.0003349404,0.00005307949,0.0002783892,0.00006252756,0.0001849449,0.000005768158,0.0002419475,0.08479853,0.9137605,0.0002029042,0.000006489137,0.00006990886],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.997122,0.000357008,0.002012622,0.0001079333,0.000007261453,0.00004275055,0.0001770091,0.000005179631,0.0001682557],"genre_scores_gemma":[0.9997485,0.00003999992,0.0001089308,0.00001578449,0.00005977902,9.220035e-7,0.00001735296,0.000006493075,0.00000227673],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.08398244,"threshold_uncertainty_score":0.3115364,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005851167955855401,"score_gpt":0.2223965090026576,"score_spread":0.2165453410468022,"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."}}