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{"sheet":"Sheet1","index":0,"n_rows":211,"n_cols":21,"rows_kept":211,"cut":false,"hidden":false,"merged":[[6,10,6,13],[6,14,6,17],[6,18,6,20],[6,0,7,0],[6,1,7,1],[6,2,7,2],[6,3,6,9]],"flags":["formulas_cached_only"]}
[null,"Supplementary data for"]
[null,"Yeong Suk Kum, Sung Kwang Lee, Jae Hyun Kim, Jung Sup Kim, and Kyoung Tai No "]
[null,"\"Prediction of Autoignition Temperatrues (AITs) for Hydrocarbons and Compounds containing Heteroatoms by the Quantitative Structure-Property Relationship.\""]
[]
[null,"Descriptors involved in the best models derived for AIT."]
[]
[null,"name","exp. AIT","Topological descriptors",{"$nulls":6},"Spacial descriptors",null,null,null,"Electrostatic descriptors",null,null,null,"Structural descriptors"]
[null,null,null,"SC-2","Kappa-1","Kappa-2","Kappa-3-AM","JX","0cv","1cv","RoG","Area","Vm","Density","Jurs-RPCS","Jurs-FNSA-2","Jurs-FPSA-3","Jurs-DPSA-3","Ial","Ike","Rotlbonds"]
[null,"Training set (n=157)"]
[1,"pentane",265,3,5,4,4,2.19061,4.121321,2.414214,2.319675,154.40416,96.566088,0.747155,1.429836,-0.143681,0.177399,57.879507,0,0,2]
[2,"heptane",213,5,7,6,6,2.447473,5.535534,3.414214,2.983972,201.321136,130.030679,0.770614,1.014911,-0.160334,0.182964,70.366129,0,0,4]
[3,"nonane",205,7,9,8,8,2.595083,6.949747,4.414214,3.670171,253.865845,164.283689,0.780704,0.826799,-0.188771,0.18152,82.860783,0,0,6]
[4,"decane",200,8,10,9,9.142858,2.647605,7.656854,4.914213,4.01435,269.873474,181.031114,0.785963,0.735161,-0.165808,0.185027,87.324505,0,0,7]
[5,"2-methylpentane",264,5,6,3.2,5.333333,2.627215,4.991564,2.770056,2.40938,166.425491,113.107604,0.761899,1.539595,-0.181601,0.16511,59.902034,0,0,2]
[6,"2-methyloctane",227,8,9,6.125,8,2.746691,7.112884,4.270056,3.418359,238.191895,164.158866,0.781298,0.992181,-0.216248,0.173983,79.275163,0,0,5]
[7,"3-methyloctane",228,8,9,6.125,5.877551,2.876622,7.112884,4.308061,3.328132,231.775177,164.199339,0.781105,0.702812,-0.227115,0.171419,77.533076,0,0,5]
[8,"4-methyloctane",225,8,9,6.125,5.877551,2.954823,7.112884,4.308061,3.275934,238.200775,164.26631,0.780787,0.693778,-0.214794,0.172717,77.269836,0,0,5]
[9,"2-methylnonane",210,9,10,7.111111,9.142858,2.773189,7.819991,4.770056,3.77512,256.236328,180.992644,0.78613,0.960326,-0.214853,0.17623,85.150903,0,0,6]
[10,"4-ethyloctane",237,9,10,7.111111,5.530864,3.205535,7.819991,4.846066,3.285474,259.860657,181.009561,0.786057,0.412877,-0.249711,0.170721,82.726472,0,0,6]
[11,"2,2-dimethylbutane",405,7,6,1.632653,5.333333,3.16849,5.207107,2.56066,2.168784,162.402313,112.706202,0.764613,1.325987,-0.180248,0.140227,50.925578,0,0,1]
[12,"2,3-dimethylpentane",338,7,7,3.061224,2.666667,3.144208,5.861807,3.180739,2.411053,182.863632,130.141844,0.769955,0.793286,-0.22018,0.150787,59.943498,0,0,2]
[13,"2,3-dimethylbutane",396,6,6,2.222222,3,2.993497,5.1547,2.642735,2.196341,163.209122,113.109931,0.761884,1.375155,-0.191391,0.147349,53.596969,0,0,1]
[14,"3,3-dimethylheptane",330,10,9,3.92,4.5,3.330074,7.328427,4.12132,2.985728,233.390472,164.160529,0.78129,1.192305,-0.226904,0.155059,69.39911,0,0,4]
[15,"2,2,3-trimethylbutane",412,9,7,1.851852,2.666667,3.541197,6.077351,2.943376,2.288628,181.250015,129.393353,0.774409,1.172584,-0.212636,0.135028,52.744943,0,0,1]
[16,"2,3,3-trimethylpentane",430,10,8,2.52,2.222222,3.708324,6.784457,3.504036,2.487124,202.103012,146.816401,0.778048,1.000432,-0.227732,0.14029,57.633501,0,0,2]
[17,"2,2,4-trimethylpentane",418,10,8,2.52,7.2,3.388924,6.784457,3.416502,2.545446,206.51265,146.667699,0.778837,0.658377,-0.239348,0.141552,59.95379,0,0,2]
[18,"2,3,3,4-tetramethylpentane",437,12,9,2.722222,2,4.013738,7.6547,3.886751,2.567237,213.727188,163.997641,0.782066,0.601771,-0.297766,0.135162,61.63065,0,0,2]
[19,"2,2,3,3-tetramethylpentane",430,13,9,2.319527,2,4.144726,7.707107,3.81066,2.549319,216.943466,163.691605,0.783528,0.598916,-0.269012,0.130692,58.412686,0,0,2]
[20,"1-pentene",290,3,5,4,3.739999,2.401715,3.698671,2.023603,2.241573,137.279648,90.416013,0.775681,2.543207,-0.28715,0.149059,54.594919,0,0,2]
[21,"1-hexene",265,4,6,5,5.104962,2.488404,4.405777,2.523603,2.543574,158.921616,107.386093,0.783722,1.653646,-0.303268,0.1534,60.079753,0,0,3]
[22,"1-octene",250,6,8,7,6.95097,2.616293,5.819991,3.523603,3.189067,210.820282,141.220807,0.794602,1.036373,-0.362972,0.159477,72.653071,0,0,5]
[23,"1-decene",244,8,10,9,8.888368,2.70379,7.234204,4.523603,3.858618,251.001953,175.181342,0.800702,0.890999,-0.382944,0.165494,84.587561,0,0,7]
[24,"2-methyl-1-pentene",306,5,6,3.2,5.104962,2.831257,4.621321,2.414213,2.387568,156.12088,107.353438,0.78396,2.005841,-0.300001,0.136868,55.603464,0,0,2]
[25,"2,3-dimethyl-2-butene",407,6,6,2.222222,2.739999,3.675949,5,2.25,2.296553,152.273392,106.96419,0.786813,1.934834,-0.142723,0.121733,44.807365,0,0,0]
[26,"2,4,4-trimethyl-1-pentene",420,10,8,2.52,6.95097,3.551253,6.414214,3.06066,2.477542,203.989334,140.059615,0.80119,0.910318,-0.314895,0.122749,55.77935,0,0,2]
[27,"2,3-dimethyl-1-butene",369,6,6,2.222222,2.739999,3.257586,4.784457,2.296929,2.224184,162.002121,107.463274,0.783159,1.654072,-0.249073,0.127172,50.090836,0,0,1]
[28,"2-ethyl-1-butene",324,5,6,3.2,2.739999,2.988161,4.621321,2.474874,2.311182,158.070114,107.759471,0.781006,1.471029,-0.262598,0.136527,54.627637,0,0,2]
[29,"3-methyl-1-butene",374,4,5,2.25,3.739999,2.825749,3.861807,1.896282,2.079553,134.166748,90.271086,0.776927,2.097004,-0.244945,0.13604,49.716706,0,0,1]
[30,"4-methyl-1-pentene",304,5,6,3.2,5.104962,2.814144,4.568914,2.379446,2.287297,155.203552,107.164593,0.785341,1.954832,-0.285954,0.14291,55.666948,0,0,2]
[31,"1,3-hexadiene",320,4,6,5,4.883226,2.938936,4.146265,2.19027,2.657084,147.930832,100.978259,0.813492,2.551469,-0.367414,0.131565,55.137061,0,0,2]
[32,"2-methylpropene",464,3,4,1.333333,0,2.803039,3.207107,1.353553,1.878716,111.772438,72.875055,0.76991,3.024279,-0.218961,0.11214,39.146477,0,0,0]
[33,"cyclohexane",260,6,4.166667,2.222222,1.333333,2,4.24264,3,2.042074,145.966095,101.910727,0.825829,1.70756,-0.071515,0.160084,45.980501,0,0,0]
[34,"cyclopentane",320,5,3.2,1.44,0.64,2.083333,3.535534,2.5,1.87924,123.925194,84.923911,0.825845,2.473691,-0.119694,0.164844,46.658912,0,0,0]
[35,"methylcyclohexane",258,8,5.142857,2.34375,1.5,2.122918,5.112884,3.393847,2.266351,169.23056,118.762012,0.826759,1.438032,-0.114058,0.158973,53.38059,0,0,0]
[36,"ethylcyclohexane",238,9,6.125,3.111111,1.8,2.125016,5.819991,3.931852,2.51903,190.079895,136.169526,0.824079,0.815319,-0.131928,0.162979,59.192165,0,0,1]
[37,"1,3-dimethylcyclohexane",306,10,6.125,2.52,1.8,2.230638,5.983128,3.787694,2.438229,188.867157,135.695561,0.826957,0.967611,-0.131626,0.156543,57.496746,0,0,0]
[38,"1,4-dimethylcyclohexane",304,10,6.125,2.52,1.8,2.192377,5.983128,3.787694,2.504781,188.852905,135.832688,0.826122,1.215384,-0.136164,0.157848,57.732727,0,0,0]
[39,"isobutylcyclohexane",274,12,8.1,4,3.111111,2.131282,7.397341,4.787694,2.936563,234.182999,169.155189,0.829227,0.766467,-0.150311,0.159274,66.886505,0,0,2]
[40,"t-butylcyclohexane",342,14,8.1,2.938776,2.285714,2.389214,7.612884,4.605172,2.704004,228.560822,169.834191,0.825911,0.393172,-0.197612,0.146185,61.499758,0,0,1]
[41,"4--isopropyl-1-methylcyclohexane",306,13,8.1,3.408284,2.285714,2.259902,7.560478,4.698378,2.747193,224.961609,169.352253,0.828262,0.565645,-0.203027,0.149809,64.857406,0,0,1]
[42,"n-hexylcyclopentane",228,12,9.090909,5.625,3.786982,1.856602,7.94131,5.431852,3.726155,267.07373,186.884363,0.825616,0.789483,-0.183611,0.175537,82.248526,0,0,5]
[43,"butylcyclohexane",245,11,8.1,4.760331,3.111111,2.017237,7.234204,4.931852,3.163645,237.792953,169.36903,0.82818,0.612608,-0.14246,0.170185,72.302068,0,0,3]
[44,"propylcyclopentane",269,9,6.125,3.111111,1.8,2.058405,5.819991,3.931852,2.698074,196.099457,136.025196,0.824953,1.061952,-0.15013,0.169486,63.719504,0,0,2]
[45,"1,3,5-trimethylcyclohexane",314,12,7.111111,2.722222,2,2.340852,6.853372,4.181541,2.576519,211.71843,152.601483,0.827261,0.855455,-0.185754,0.150166,61.787101,0,0,0]
[46,"decalin",268,14,6.694215,2.938776,1.382716,1.925368,6.811554,4.966327,2.622201,218.149231,158.419578,0.872696,0.708034,-0.08285,0.161135,59.084153,0,0,0]
[47,"cyclopentene",395,5,3.2,1.44,0.50398,2.323851,3.276021,2.14983,1.862652,114.841621,79.402066,0.85789,3.43934,-0.18152,0.133401,38.710901,0,0,0]
[48,"1,3-cyclohexadiene",360,6,4.166667,2.222222,1.000113,2.462498,3.723615,2.316497,2.027004,120.51107,89.976813,0.890554,3.678911,-0.216855,0.109131,34.497561,0,0,0]
[49,"benzene",498,6,4.166667,2.222222,0.844741,3,3.464102,2,2.014514,111.050415,83.755143,0.93264,4.389146,-0.235365,0.075566,28.235083,0,0,0]
[50,"toluene",482,8,5.142857,2.34375,1.038264,3.021465,4.386752,2.410684,2.303953,136.636963,100.578887,0.916099,3.390892,-0.266865,0.088594,34.593204,0,0,0]
[51,"ethylbenzene",432,9,6.125,3.111111,1.352669,2.832085,5.093858,2.971344,2.517947,161.214096,117.357308,0.904648,2.766985,-0.33696,0.105725,43.498725,0,0,1]
[52,"n-butylbenzene",412,11,8.1,4.760331,2.575604,2.426522,6.508071,3.971344,3.110235,209.34227,151.635289,0.885154,1.380441,-0.435623,0.124034,57.174806,0,0,3]
[53,"1,4-diethylbenzene",430,12,8.1,4,1.855248,2.797251,6.723615,3.942687,3.119459,204.663651,151.116841,0.888191,1.820531,-0.360125,0.123523,59.767536,0,0,2]
[54,"biphenyl",540,16,8.591716,4.296875,1.558605,2.45715,6.773503,4.071367,3.082201,198.766846,155.592888,0.991119,2.686684,-0.420453,0.075958,42.65808,0,0,1]
[55,"naphtalene",540,14,6.694215,2.938776,0.917469,2.888052,5.618802,3.4047,2.610956,168.056671,127.09178,1.008509,3.032817,-0.372015,0.077821,38.203122,0,0,0]
[56,"1-methylnaphtalene",529,16,7.638889,3.164062,1.006321,2.913161,6.541452,3.821367,2.771362,184.467697,144.100066,0.986814,1.992737,-0.422882,0.087027,44.43653,0,0,0]
[57,"1,2,3-trimethylbenzene",479,12,7.111111,2.722222,1.125681,3.247835,6.232051,3.244017,2.629955,182.722824,134.216137,0.895524,1.669903,-0.320328,0.101671,46.641252,0,0,0]
[58,"1,2,4-trimethylbenzene",521,12,7.111111,2.722222,1.317455,3.171678,6.232051,3.238034,2.746178,185.5466,134.02045,0.896832,1.691719,-0.29947,0.101896,47.167074,0,0,0]
[59,"1,2-diethylbenzene",404,12,8.1,4,1.603488,2.964,6.723615,3.94867,2.744892,208.992416,151.207814,0.887657,0.729719,-0.406277,0.121457,55.757236,0,0,2]
[60,"1,3-diethylbenzene",455,12,8.1,4,1.855248,2.871146,6.723615,3.942687,2.988143,212.357788,151.738126,0.884554,1.511113,-0.340845,0.126182,58.493735,0,0,2]
[61,"t-butylbenzene",450,14,8.1,2.938776,1.855248,2.966043,6.886751,3.660683,2.695266,203.171921,151.329559,0.886942,1.522134,-0.410274,0.105268,49.55617,0,0,1]
[62,"1-ethylnaphthalene",481,17,8.591716,3.806228,1.237684,2.790967,7.248559,4.382028,2.907755,208.93425,161.304937,0.968518,2.107517,-0.474981,0.100772,52.130494,0,0,1]
[63,"1-methyl-4-ethylbenzene",483,11,7.111111,3.239669,1.562761,2.881556,6.016508,3.382027,2.859504,184.071396,134.388038,0.894379,1.936278,-0.315468,0.112752,49.465435,0,0,1]
[64,"1-methyl-2-ethylbenzene",448,11,7.111111,3.239669,1.317455,3.006524,6.016508,3.38801,2.611994,188.781265,134.410633,0.894228,1.755941,-0.368349,0.108856,49.271276,0,0,1]
[65,"isobutylbenzene",428,12,8.1,4,2.575604,2.587287,6.671208,3.827185,2.844402,202.737,151.372164,0.886693,1.384024,-0.414596,0.114499,53.393948,0,0,2]
[66,"diphenylmethane",486,17,9.551021,5.024221,2.187074,2.161476,7.480609,4.528474,3.140737,219.725052,171.920546,0.978579,1.444925,-0.449036,0.079569,45.647375,0,0,2]
[67,"2-methylbiphenyl",502,18,9.551021,4.481482,1.780015,2.475185,7.696152,4.482051,3.311039,227.370056,172.224923,0.976849,2.314959,-0.446101,0.083622,49.672648,0,0,1]
[68,"2-propylbiphenyl",452,20,11.484375,5.915,2.467779,2.32885,9.110366,5.542711,3.799536,269.723389,206.180971,0.952035,1.77998,-0.559702,0.107736,64.55344,0,0,3]
[69,"s-butylbenzene",418,12,8.1,4,1.855248,2.746978,6.671208,3.892064,2.846712,207.663773,150.662291,0.890871,0.813532,-0.439638,0.116367,54.798298,0,0,2]
[70,"2-ethylbiphenyl",449,19,10.515555,5.185596,2.043278,2.420313,8.403259,5.042711,3.523449,255.582458,189.557536,0.961527,2.061568,-0.514884,0.097586,57.65843,0,0,2]
[71,"ethanol",400,1,3,2,0,1.533329,2.15432,1.023335,1.557864,85.296257,54.007561,0.853006,8.917794,-0.248944,0.16453,58.202222,0,0,1]
[72,"1-propanol",372,2,4,3,4.001667,1.899997,2.861427,1.523335,1.8612,104.557922,71.065815,0.845633,6.354819,-0.282792,0.18334,67.968347,0,0,2]
[73,"2-butanol",390,4,5,2.25,3.96,2.462339,3.731671,1.950904,2.05239,129.081894,87.648458,0.845678,4.815473,-0.265419,0.161998,62.46315,0,0,2]
[74,"t-butanol",460,6,5,1,0,2.931444,3.947214,1.723607,1.892671,126.647942,87.189457,0.85013,4.177584,-0.292132,0.135978,56.78954,0,0,1]
[75,"cyclohexanol",300,8,5.142857,2.34375,1.475063,2.088035,4.560098,3.074696,2.14144,153.152466,110.311378,0.907977,3.850314,-0.270806,0.176145,71.127232,0,0,1]
[76,"benzylalcohol",436,9,6.125,3.111111,1.330915,2.801019,4.541072,2.580465,2.374399,144.972809,108.640276,0.995391,7.089208,-0.460148,0.112949,62.096232,0,0,2]
[77,"1-hexanol",285,5,7,6,5.96,2.407518,4.982748,3.023335,2.820354,180.784851,121.949784,0.837853,3.696797,-0.360026,0.188389,88.279836,0,0,5]
[78,"1-octanol",260,7,9,8,7.960001,2.564861,6.396961,4.023335,3.490612,228.534698,155.491402,0.837536,2.864889,-0.381627,0.191424,100.21551,0,0,7]
[79,"allylalcohol",370,2,4,3,4.128572,2.213372,2.438777,1.132724,1.84316,97.380196,65.107844,0.892055,8.569969,-0.391616,0.14657,64.976763,0,0,2]
[80,"3,5-dimethylphenol",555,12,7.111111,2.722222,1.541347,3.128449,5.679265,2.955657,2.664766,171.008209,126.051292,0.96918,4.930335,-0.529442,0.119856,71.229677,0,0,1]
[81,"3-methyl-1-butanol",340,5,6,3.2,5.297838,2.575634,4.438777,2.379177,2.256967,153.936752,104.746892,0.841545,4.451631,-0.339543,0.176434,76.539477,0,0,3]
[82,"3-pentanol",365,5,6,3.2,2.96,2.684633,4.438777,2.488909,2.329979,153.522415,104.604379,0.842691,2.911817,-0.294171,0.166571,69.224761,0,0,3]
[83,"4-heptanol",295,7,8,5.142857,4.96,2.865246,5.852991,3.488909,2.980871,199.233734,138.872275,0.83676,2.279204,-0.325917,0.175772,83.108206,0,0,5]
[84,"1-nonanol",260,8,10,9,9.103678,2.620682,7.104067,4.523335,3.825124,254.539871,172.195309,0.837749,2.640519,-0.409362,0.190641,106.428559,0,0,8]
[85,"2,4-dimethyl-3-pentanol",395,9,8,3.111111,2.780661,3.401743,6.179265,3.234267,2.516957,194.461487,138.632442,0.838208,1.768556,-0.400667,0.157396,76.174834,0,0,3]
[86,"2-methyl-1-propanol",405,4,5,2.25,3.96,2.473096,3.731671,1.879177,1.9618,128.257874,87.88204,0.843431,5.640315,-0.252646,0.163123,62.022001,0,0,2]
[87,"2-methyl-2-butanol",435,7,6,1.632653,5.297838,3.089698,4.65432,2.284267,2.119134,151.921143,104.107935,0.84671,3.069526,-0.303473,0.14009,59.359896,0,0,2]
[88,"2-octanol",265,8,9,6.125,7.960001,2.709516,6.560098,3.950904,3.354391,225.371979,155.550449,0.837218,1.994855,-0.381319,0.178589,91.870783,0,0,6]
[89,"2-pentanol",343,5,6,3.2,5.297838,2.564925,4.438777,2.450904,2.372107,155.503403,104.40599,0.844293,3.821675,-0.302088,0.170735,72.712906,0,0,3]
[90,"2-propanol",399,3,4,1.333333,0,2.22924,3.024564,1.412899,1.754015,107.837112,70.466449,0.852826,6.065165,-0.259953,0.156312,58.411218,0,0,1]
[91,"4-methyl-2-pentanol",340,7,7,3.061224,5.96,2.898018,5.309021,2.806746,2.43458,174.796921,121.737234,0.839316,2.838061,-0.377865,0.159846,76.589048,0,0,3]
[92,"2-ethyl-1,3-hexanediol",360,10,10,5.76,3.640082,3.439507,6.877555,4.046719,3.007254,229.606689,164.54372,0.888694,1.629545,-0.603963,0.169399,103.584491,0,0,7]
[93,"2-ethyl-1-hexanol",270,8,9,6.125,4.462513,3.051976,6.560098,3.955186,2.896104,222.090179,155.308824,0.83852,3.011417,-0.383299,0.180231,91.37483,0,0,6]
[94,"2,2-dimethyl-1,3-propanediol",400,8,7,2.34375,2.595675,3.250024,4.808641,2.339562,2.176108,165.047638,112.671843,0.924353,4.426184,-0.446479,0.173809,85.518049,0,0,4]
[95,"1-decanol",250,9,11,10,9.96,2.666648,7.811174,5.023335,4.171559,272.982819,189.400465,0.835707,2.397632,-0.402826,0.192725,112.51796,0,0,9]
[96,"ethyleneglycol",410,2,4,3,4.006957,1.825248,2.308641,1.132456,1.735323,94.850731,62.333359,0.995746,7.177398,-0.449403,0.191653,85.887947,0,0,3]
[97,"1-heptanol",275,6,8,7,7.161613,2.495634,5.689854,3.523335,3.151393,202.834747,138.767415,0.837393,3.31405,-0.381685,0.189749,93.323165,0,0,6]
[98,"1,2-propanediol",421,4,5,2.25,3.92,2.395896,3.178885,1.560025,1.908808,118.553787,78.953057,0.963801,4.726105,-0.459853,0.173426,82.110955,0,0,3]
[99,"glycerol",400,5,6,3.2,2.88,2.571784,3.333205,1.707151,2.025961,131.706253,87.945217,1.047179,3.927628,-0.743568,0.188011,105.252634,0,0,5]
[100,"aceticacid",464,3,4,1.333333,0,2.570067,2.355462,0.927731,1.608172,80.943718,56.659802,1.059877,3.582437,-0.570717,0.123666,69.348912,0,0,1]
[101,"pentanoicacid",400,6,7,4.166667,5.63,2.711051,4.476782,2.488391,2.510318,152.288269,107.291525,0.951919,1.754057,-0.69485,0.169606,95.357458,0,0,4]
[102,"tetradecnocacid",235,15,16,13.066667,14.709176,2.867175,10.840741,6.98839,5.532944,353.948517,259.773474,0.879127,0.934886,-0.72929,0.144244,130.671615,0,0,13]
[103,"propionicacid",440,4,5,2.25,3.630001,2.66937,3.062569,1.488391,1.913819,110.984001,73.723668,1.004822,2.611823,-0.590844,0.151033,78.055621,0,0,2]
[104,"2,2-diethylpropionoicacid",450,9,7,1.851852,2.34048,3.647008,4.855462,2.177731,2.120193,151.502487,107.527109,0.949833,0.599548,-0.631374,0.14163,78.688151,0,0,2]
[105,"isopentanoicacid",416,7,7,3.061224,5.63,3.005912,4.639919,2.344233,2.23622,151.508408,106.786691,0.956419,0.87746,-0.69021,0.155362,86.670449,0,0,3]
[106,"isobutyricacid",460,6,6,2.222222,2.63,3.101601,3.932812,1.871107,2.037968,131.073914,90.281772,0.9759,1.560664,-0.629922,0.151327,82.089125,0,0,2]
[107,"dodecanoicacid",230,13,14,11.076923,12.724073,2.839874,9.426528,5.988391,4.816793,322.219238,225.584562,0.888006,0.768425,-0.834441,0.182474,139.829252,0,0,11]
[108,"decanoicacid",230,11,12,9.090909,10.745875,2.807754,8.012316,4.988391,4.134819,282.265228,191.580782,0.899186,0.92841,-0.813476,0.1802,128.225167,0,0,9]
[109,"o-phthalicacid",590,16,10.083333,4.296875,1.760396,3.156188,6.020326,3.182812,2.71123,179.800171,138.799191,1.196931,0.966171,-1.40566,0.128535,113.806456,0,0,4]
[110,"ethylformate",435,3,5,4,3.630001,2.170687,3.100954,1.467186,1.974043,107.463165,74.12003,0.999449,6.496611,-0.428901,0.144936,67.735489,0,0,2]
[111,"isobutylacetate",420,8,8,3.9375,6.845983,2.87726,5.600954,2.759872,2.754679,181.939789,124.646974,0.931909,1.617883,-0.507268,0.133996,75.197787,0,0,3]
[112,"ethylacetate",425,5,6,3.2,5.010228,2.605273,4.023603,1.90403,2.393487,130.407471,90.862167,0.969667,2.138466,-0.433815,0.119103,63.085411,0,0,2]
[113,"propylacetate",435,6,7,4.166667,5.63,2.630921,4.730711,2.40403,2.719023,153.948288,107.360743,0.951305,1.611605,-0.493125,0.135784,73.506805,0,0,3]
[114,"butylacetate",380,7,8,5.142857,6.845983,2.660552,5.437817,2.90403,3.025014,175.642853,125.118618,0.928396,1.472996,-0.526717,0.142694,80.301179,0,0,4]
[115,"isobutylformate",425,6,7,4.166667,5.63,2.63997,4.678304,2.323029,2.339385,151.184952,107.85266,0.946966,4.183506,-0.510714,0.153004,79.766164,0,0,3]
[116,"methylpropionate",455,5,6,3.2,2.63,2.764733,4.023603,1.877157,2.399247,129.589676,91.163526,0.966461,1.879018,-0.46077,0.12598,64.495797,0,0,2]
[117,"ethylpropionate",445,6,7,4.166667,3.460666,2.799153,4.73071,2.46469,2.761877,155.071671,108.169245,0.944194,1.795814,-0.417241,0.140874,71.292146,0,0,3]
[118,"methylbutyrate",455,6,7,4.166667,3.460666,2.817271,4.730711,2.377157,2.714285,158.067764,107.963194,0.945996,1.87927,-0.497995,0.145919,74.169275,0,0,3]
[119,"ethylbenzoate",490,13,9.090909,4.7929,2.164835,2.603188,6.410355,3.564713,3.229562,193.303162,145.940706,1.029026,2.05821,-0.678741,0.116421,71.501003,0,0,3]
[120,"butylbenzoate",435,15,11.076923,6.453333,3.382655,2.326951,7.824568,4.564714,3.902727,240.079285,179.616232,0.992284,1.425633,-0.812934,0.134427,88.157707,0,0,5]
[121,"pentylacetate",375,8,9,6.125,7.63,2.690462,6.144924,3.40403,3.339804,206.493835,141.668044,0.918954,1.278404,-0.565088,0.146944,85.305333,0,0,5]
[122,"ethylbutyrate",440,7,8,5.142857,4.63,2.878151,5.437817,2.96469,3.091028,181.253357,124.8268,0.930566,1.416627,-0.441096,0.153055,79.29977,0,0,4]
[123,"phenylbenzoate",560,20,11.484375,5.915,2.512821,2.058093,8.089999,4.68374,3.759221,234.92836,183.547527,1.079943,1.365423,-0.92572,0.090611,71.605306,0,0,3]
[124,"isopropylacetate",425,7,7,3.061224,5.63,2.916661,4.893847,2.298651,2.442051,155.216721,107.199525,0.952736,1.39846,-0.445375,0.116543,62.58518,0,0,2]
[125,"isobutylpropionate",435,9,9,4.839506,5.50192,3.002947,6.308061,3.320533,3.15683,201.685806,141.578171,0.919537,1.315578,-0.462108,0.14993,81.985834,0,0,4]
[126,"isopropylbutyrate",435,9,9,4.839506,5.50192,3.098788,6.308061,3.359311,3.157081,203.273315,140.96791,0.923518,0.785535,-0.434334,0.148139,77.833984,0,0,4]
[127,"propylpropionate",430,7,8,5.142857,4.63,2.808989,5.437817,2.96469,2.851243,175.180267,124.756863,0.931088,2.030075,-0.508754,0.14025,75.300216,0,0,4]
[128,"s-butylacetate",410,8,8,3.9375,4.63,3.050966,5.600954,2.836656,2.599601,180.061707,124.244587,0.934927,0.761648,-0.47699,0.123287,68.134365,0,0,3]
[129,"n-butylformate",322,5,7,6,5.63,2.401234,4.515167,2.467186,2.573486,156.385773,107.828398,0.947179,3.955477,-0.526229,0.164532,83.265503,0,0,4]
[130,"butylbutyrate",350,9,10,7.111111,6.63,2.905487,6.85203,3.96469,3.801047,222.963181,158.602677,0.909273,1.09558,-0.481731,0.16896,94.378977,0,0,6]
[131,"butylpropionate",385,8,9,6.125,5.50192,2.816116,6.144924,3.46469,3.436402,202.513245,141.855309,0.917741,1.294825,-0.475444,0.158134,86.192371,0,0,5]
[132,"methylformate",450,2,4,3,4.217303,2.016475,2.393847,0.879653,1.639033,83.920509,57.341819,1.047271,8.593228,-0.437011,0.127523,61.825125,0,0,1]
[133,"isopentylacetate",380,9,9,4.839506,7.63,2.86075,6.308061,3.259872,3.078948,196.105591,141.188236,0.922077,1.427543,-0.577774,0.137612,81.312979,0,0,4]
[134,"propylformate",435,4,6,5,5.010228,2.298726,3.80806,1.967186,2.266886,130.482269,91.21746,0.96589,5.159382,-0.50551,0.161406,79.724011,0,0,3]
[135,"propylbutyrate",420,8,9,6.125,5.50192,2.898539,6.144924,3.46469,3.462428,202.043045,141.628673,0.919209,1.052985,-0.467136,0.164943,88.645535,0,0,5]
[136,"methylacetate",475,4,5,2.25,3.630001,2.583862,3.316497,1.316497,2.072913,110.234535,73.431349,1.008823,2.827875,-0.43561,0.103749,56.234486,0,0,1]
[137,"isopropylformate",440,5,6,3.2,5.010228,2.602073,3.971197,1.861807,2.050758,126.83519,90.526098,0.973266,4.520076,-0.458053,0.136429,68.437827,0,0,2]
[138,"phenylacetate",585,12,8.1,4,2.331726,2.574366,5.703248,3.023056,2.890395,171.852585,128.354445,1.060735,1.472167,-0.701931,0.0902,64.441354,0,0,2]
[139,"1,2-propanediamine",416,4,5,2.25,3.92,2.460828,3.439158,1.72718,1.994377,134.127563,86.569879,0.856249,2.386026,-0.33454,0.188149,71.792336,0,0,3]
[140,"diisopropylamine",316,7,7,3.061224,5.96,2.876695,5.6547,2.886751,2.479558,181.300201,125.428397,0.806765,1.161209,-0.231232,0.149236,60.17659,0,0,2]
[141,"diethylamine",312,3,5,4,3.96,2.108043,3.914214,2.12132,2.31214,142.320679,91.601842,0.798429,2.187166,-0.130183,0.135234,45.061598,0,0,2]
[142,"dimethylamine",400,1,3,2,0,1.523768,2.5,1,1.641111,89.72506,58.072207,0.776344,5.683694,-0.162543,0.133531,38.74942,0,0,0]
[143,"propylamine",318,2,4,3,4.001667,1.933785,2.991564,1.615355,1.938919,110.407738,74.47016,0.793751,3.724508,-0.170974,0.154532,51.284389,0,0,1]
[144,"2-propenal",300,2,4,3,4.849026,2.626341,2.270056,0.977284,1.670497,87.348999,59.031679,0.949727,4.30406,-0.387518,0.09789,53.046055,1,0,1]
[145,"crotonaldehyde",280,3,5,4,3.409999,2.845729,3.140299,1.479719,2.047515,109.701813,75.809426,0.924566,3.253003,-0.403924,0.111446,57.393176,1,0,1]
[146,"butyraldehyde",230,3,5,4,3.670001,2.334007,3.399812,1.851057,1.986501,117.906494,81.967425,0.879698,2.261246,-0.389144,0.13974,61.438124,1,0,2]
[147,"2-ethylcrotonaldehyde",250,6,7,4.166667,2.149371,3.538249,4.770056,2.451063,2.300593,154.308578,110.05704,0.891759,1.796163,-0.441538,0.112078,64.032949,1,0,2]
[148,"dihexylether",187,11,13,12,11.96,2.689215,9.479316,5.991564,5.080861,313.14859,223.259602,0.834619,0.691595,-0.274935,0.177735,107.200599,0,0,10]
[149,"dimethylether",350,1,3,2,0,1.433664,2.408248,0.816497,1.607084,82.170227,54.185891,0.850199,5.735258,-0.191664,0.110909,39.001633,0,0,0]
[150,"propyleneoxide",455,5,2.25,0.48,0.96,2.039593,2.692705,1.509976,1.676569,94.942406,63.463169,0.915173,5.227994,-0.260485,0.115829,47.031461,0,0,0]
[151,"cyclohexanone",420,8,5.142857,2.34375,1.298149,2.209531,4.443782,2.911231,2.059043,142.527634,104.632468,0.937992,0.524223,-0.401307,0.138918,62.278422,0,1,0]
[152,"2-pentanone",452,5,6,3.2,5.044532,2.758953,4.322462,2.264784,2.375166,143.836395,98.388989,0.875437,0.82785,-0.372819,0.13404,61.872161,0,1,2]
[153,"3-pentanone",454,5,6,3.2,2.67,2.906052,4.322462,2.325444,2.408583,145.288513,98.889503,0.871006,0.863898,-0.289888,0.134113,56.621037,0,1,2]
[154,"actone",465,3,4,1.333333,0,2.679244,2.908248,1.204124,1.724769,95.054893,64.730661,0.897253,1.854612,-0.321652,0.097779,47.519479,0,1,0]
[155,"2-hexanone",423,6,7,4.166667,5.67,2.764219,5.029569,2.764784,2.698802,173.29509,115.40117,0.867931,0.870848,-0.367607,0.120219,62.28219,0,1,3]
[156,"1,1,1-trichloroethan",486,6,5,1,0,2.683675,4.90168,2.20084,1.657666,125.605293,87.11271,1.531403,0,-0.776656,0.039527,63.789464,0,0,0]
[157,"trichloroethylene",420,4,5,2.25,4.61,2.813263,4.479031,2.077222,1.708185,117.033173,81.82304,1.605769,3.441704,-0.753854,0.038634,71.219554,0,0,0]
[]
[null,"Prediction set (n=43)"]
[158,"butane",372,2,4,3,4,1.974745,3.414214,1.914214,2.002115,118.297447,78.727559,0.73828,2.299548,-0.14058,0.174241,52.852931,0,0,1]
[159,"octane",220,6,8,7,7.2,2.530061,6.24264,3.914214,3.34712,223.791183,145.660027,0.784225,0.916365,-0.196734,0.182299,77.773909,0,0,5]
[160,"2,3-dimethyloctane",231,10,10,5.76,5.530864,3.129602,7.983128,4.680739,3.323364,257.864136,178.740064,0.796038,0.846996,-0.267182,0.163174,79.827172,0,0,5]
[161,"hexane",240,4,6,5,5.333333,2.339092,4.828427,2.914214,2.662148,170.840424,111.99299,0.769482,1.143566,-0.149389,0.179446,62.928167,0,0,3]
[162,"dodecane",205,10,12,11,11.111111,2.727243,9.071067,5.914213,4.747568,310.394714,212.329848,0.80223,0.640358,-0.152297,0.189404,101.997842,0,0,9]
[163,"3-methylpentane",278,5,6,3.2,3,2.754185,4.991564,2.80806,2.354115,163.61705,111.73062,0.771289,1.122879,-0.17946,0.161462,57.917018,0,0,2]
[164,"2,2-dimethylpropane",456,6,5,1,0,3.023716,4.5,2,1.9809,142.760345,95.315784,0.756955,1.600919,-0.163898,0.135585,45.255085,0,0,0]
[165,"1,5-hexadiene",345,4,6,5,4.883226,2.655905,3.983128,2.132993,2.563024,144.809036,101.299965,0.810908,2.031976,-0.408777,0.130682,57.336418,0,0,3]
[166,"1-heptene",260,5,7,6,5.739999,2.558781,5.112884,3.023603,2.883729,181.347916,123.636935,0.794161,1.32147,-0.334169,0.156657,65.587336,0,0,4]
[167,"2,3,3-trimethyl-1-pentene",383,10,8,2.52,2.044463,3.908497,6.414214,3.164214,2.413657,192.764053,140.345134,0.79956,1.046,-0.327312,0.123676,57.057328,0,0,2]
[168,"ethylcyclopentane",260,8,5.142857,2.34375,1.185185,2.139963,5.112884,3.431852,2.371052,172.450394,117.89581,0.832834,1.283413,-0.142006,0.164597,56.674333,0,0,1]
[169,"s-butylcyclohexane",277,12,8.1,4,2.285714,2.239539,7.397341,4.842535,2.833855,229.78064,168.070154,0.83458,0.614718,-0.191878,0.156292,66.73335,0,0,2]
[170,"n-propylcyclohexane",248,10,7.111111,3.92,2.380165,2.077861,6.527097,4.431851,2.840901,207.312256,151.150743,0.835201,0.727905,-0.130177,0.167756,66.247969,0,0,2]
[171,"bicyclohexyl",256,16,8.591716,4.296875,2.25,1.799733,8.225767,5.966327,3.116499,252.633484,189.888094,0.87581,0.474027,-0.117132,0.161784,68.87887,0,0,1]
[172,"trans-1,2-dimethylcyclohexane",304,10,6.125,2.52,1.487603,2.2794,5.983128,3.80453,2.315486,183.26265,134.587585,0.833765,1.1089310000000001,-0.152924,0.141976,52.597269,0,0,0]
[173,"isopropylcyclohexane",283,11,7.111111,3.239669,2,2.228362,6.690234,4.30453,2.61218,202.501938,151.381577,0.833927,1.0176,-0.171732,0.154335,61.540415,0,0,1]
[174,"cyclohexene",310,6,4.166667,2.222222,1.163242,2.255145,3.983128,2.64983,2.039819,135.57048,95.564299,0.859578,2.644004,-0.170683,0.133075,40.78384,0,0,0]
[175,"isopropylbenzene",424,11,7.111111,3.239669,1.562761,2.848234,5.964102,3.354059,2.62774,186.100296,133.445824,0.900694,1.579593,-0.379545,0.109365,48.22163,0,0,1]
[176,"1,2-dimethylbenzene",464,10,6.125,2.52,1.10091,3.134861,5.309401,2.82735,2.446214,157.667465,116.673359,0.909951,2.038426,-0.317053,0.094396,41.388459,0,0,0]
[177,"1-methyl-3-ethylbenzene",485,11,7.111111,3.239669,1.562761,2.936866,6.016508,3.382027,2.764698,187.570236,133.56115,0.899916,2.365257,-0.320934,0.112359,50.864468,0,0,1]
[178,"2-butylbiphenyl",433,21,12.456747,6.666667,2.963906,2.223294,9.817472,6.042711,3.927178,293.201233,222.209483,0.946486,1.446435,-0.656368,0.110747,71.652727,0,0,4]
[179,"1,4-dimethylbenezene",529,10,6.125,2.52,1.352669,3.032455,5.309402,2.821367,2.63146,158.372452,117.005538,0.907367,2.616637,-0.274281,0.097579,41.534834,0,0,0]
[180,"2,2-dimethyl-1-propanol",420,7,6,1.632653,5.297838,3.1062,4.65432,2.169781,2.083825,153.888412,103.890344,0.848483,5.093255,-0.281439,0.154021,64.069823,0,0,2]
[181,"2-methyl-1-butanol",385,5,6,3.2,2.96,2.697761,4.438777,2.417181,2.218872,152.320099,103.716615,0.849904,4.432367,-0.336674,0.174083,75.703808,0,0,3]
[182,"1-butanol",340,3,5,4,3.96,2.132252,3.568534,2.023335,2.178976,131.092575,86.680402,0.855123,5.130132,-0.306851,0.186785,74.774962,0,0,3]
[183,"1-pentanol",300,4,6,5,5.297838,2.291579,4.275641,2.523335,2.500227,152.720856,103.919032,0.848249,4.134548,-0.337348,0.188194,80.383067,0,0,4]
[184,"hexanoicacid",330,7,8,5.142857,6.845983,2.730374,5.183889,2.988391,2.802871,176.282379,122.669798,0.946929,1.57033,-0.728244,0.172296,100.300583,0,0,5]
[185,"2-ethylbutyricacid",390,8,8,3.9375,2.52086,3.403287,5.347026,2.947116,2.415141,171.942978,122.727965,0.94648,0,-0.672076,0.158596,88.469194,0,0,4]
[186,"butyricacid",445,5,6,3.2,5.010228,2.693236,3.769675,1.988391,2.175018,126.966858,89.331069,0.986286,1.969423,-0.649828,0.165234,86.42696,0,0,3]
[187,"isopentylbutyrate",335,11,11,6.694215,7.527552,3.036264,7.722274,4.320532,3.83785,245.316544,173.700197,0.910995,0.982277,-0.53886,0.161637,99.287289,0,0,6]
[188,"methylbenzoate",510,12,8.1,4,1.662382,2.759856,5.703248,2.97718,2.865802,170.157501,127.8613,1.064826,2.35473,-0.673537,0.103472,65.743503,0,0,2]
[189,"isopropylpropionate",425,8,8,3.9375,4.63,3.052372,5.600954,2.859311,2.776865,175.264603,123.301872,0.942075,0.729501,-0.407444,0.133975,67.997715,0,0,3]
[190,"n-decylacetate",215,13,14,11.076923,12.724073,2.808372,9.680457,5.90403,4.973489,316.428772,224.027076,0.894179,0.73241,-0.636327,0.164652,117.798506,0,0,10]
[191,"dipropylamine",299,5,7,6,5.96,2.38321,5.328427,3.12132,2.996208,179.574341,124.60294,0.812109,1.511368,-0.200457,0.17971,71.93433,0,0,4]
[192,"diisopropanolamine",374,9,9,4.839506,7.88,2.779469,5.963341,3.194702,2.983166,204.192322,140.95127,0.944936,2.226236,-0.601146,0.160042,99.283306,0,0,6]
[193,"2-diethylaminoethanol",320,7,8,5.142857,3.600778,2.929562,5.722854,3.179125,2.46188,181.137466,132.70816,0.88307,1.811174,-0.44088,0.143358,77.165471,0,0,5]
[194,"isobutyraldehyde",261,4,5,2.25,3.670001,2.74706,3.562949,1.723736,1.862695,120.157227,81.581727,0.883857,1.55158,-0.338801,0.12855,56.098079,1,0,1]
[195,"propionaldehyde",227,2,4,3,4.162538,2.204564,2.692705,1.351057,1.674338,95.297272,64.883049,0.895146,2.113415,-0.334326,0.131887,54.132192,1,0,1]
[196,"ethyleneoxide",429,3,1.333333,0.222222,0,2.066905,1.822462,1.07735,1.344931,70.057968,46.689836,0.943524,6.880888,-0.252916,0.093609,39.072431,0,0,0]
[197,"methoxybenzene",475,9,6.125,3.111111,1.330916,2.755879,4.795,2.523056,2.488215,151.456772,108.551397,0.996206,1.594142,-0.437856,0.096911,48.092622,0,0,1]
[198,"2-butanone",404,4,5,2.25,3.670001,2.753414,3.615355,1.764784,2.053079,118.519424,81.35709,0.886298,1.228656,-0.319706,0.117677,52.210493,0,1,1]
[199,"acetophenone",560,11,7.111111,3.239669,1.389252,2.945196,5.295,2.864808,2.56672,153.960388,119.315317,1.007001,1.291278,-0.512584,0.08596,54.618208,0,1,1]
[200,"1-chlorobutane",250,3,5,4,4.29,2.118923,4.255214,2.508891,2.057555,138.219452,92.846108,0.997006,2.350649,-0.486349,0.139794,74.568465,0,0,2]

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