烷烃的沸点的QSPR 2.doc

构造链烷烃沸点的构效关系（QSPR）1. 搜集超过100个的烷烃的相关性质见附件1(所有数据来自nist)2. 选取沸点与物质的分子量构造相关关系化合物英文名沸点（K）分子量CH41111.00 16.04 C2H62184.60 30.07 C3H83231.10 44.10 C4H104262.00 58.12 5Isobutane262.00 58.12 C5H126309.20 72.15 7Butane, 2-methyl-301.10 72.15 8Neopentane282.60 72.15 C6H149341.90 86.18 10Butane, 2,3-dimethyl-331.20 86.18 11Pentane, 2-methyl-334.00 86.18 12Butane, 2,2-dimethyl-322.90 86.18 13Pentane, 3-methyl-336.40 86.18 C7H16141.Heptane 371.50 100.20 152.Hexane, 2-methyl-363.20 100.20 163.Pentane, 2,4-dimethyl- 353.70 100.20 174.Pentane, 2,2-dimethyl-352.30 100.20 185.Pentane, 2,3-dimethyl-362.90 100.20 196.Hexane, 3-methyl-365.00 100.20 207.Butane, 2,2,3-trimethyl- 354.10 100.20 218.Pentane, 3,3-dimethyl-359.20 100.20 229.Pentane, 3-ethyl- 366.60 100.20 C8H18231.Pentane, 2,2,4-trimethyl- 372.40 114.23 242.Heptane, 2-methyl- 390.70 114.23 253.Heptane, 3-methyl- 392.00 114.23 264.Pentane, 2,3,4-trimethyl- 386.80 114.23 275.Heptane, 4-methyl- 390.90 114.23 286.Octane398.70 114.23 297.Hexane, 2,5-dimethyl-382.10 114.23 308.Hexane, 2,3-dimethyl- 389.00 114.23 319.Hexane, 2,4-dimethyl-382.00 114.23 3210.Hexane, 3,4-dimethyl-391.00 114.23 3311.Hexane, 2,2-dimethyl- 380.00 114.23 3412.Hexane, 3,3-dimethyl-385.10 114.23 3513.Hexane, 3-ethyl-391.70 114.23 3614.Pentane, 3-ethyl-2-methyl-388.80 114.23 3715.Pentane, 2,2,3-trimethyl-383.10 114.23 3816.Pentane, 2,3,3-trimethyl-387.80 114.23 3917.Butane, 2,2,3,3-tetramethyl- 379.60 114.23 4018.Pentane, 3-ethyl-3-methyl-391.50 114.23 C9H2041Nonane423.80 128.26 42Octane, 2-methyl-416.10 128.26 43Hexane, 2,2,5-trimethyl-397.00 128.26 44Octane, 3-methyl-417.00 128.26 45Octane, 4-methyl-415.00 128.26 46Heptane, 2,4-dimethyl-406.00 128.26 47Heptane, 2,2-dimethyl-405.00 128.26 48Pentane, 3,3-diethyl-419.30 128.26 49Pentane, 2,2,4,4-tetramethyl-395.40 128.26 50Hexane, 2,3,5-trimethyl-404.00 128.26 51Hexane, 2,2,4-trimethyl-399.60 128.26 52Heptane, 2,3-dimethyl-413.00 128.26 53Heptane, 2,5-dimethyl-408.00 128.26 54Heptane, 2,6-dimethyl-408.00 128.26 55Heptane, 3,3-dimethyl-410.00 128.26 56Hexane, 2,2,3-trimethyl-406.55 128.26 57Pentane, 2,2,3,3-tetramethyl-413.42 128.26 58Heptane, 3-ethyl-416.75 128.26 59Pentane, 2,2,3,4-tetramethyl-406.15 128.26 60Heptane, 3,4-dimethyl-413.80 128.26 61Heptane, 4-ethyl-414.35 128.26 62Hexane, 2,4,4-trimethyl-404.00 128.26 63Hexane, 2,3,4-trimethyl-412.00 128.26 64Heptane, 3,5-dimethyl-409.15 128.26 65Heptane, 4,4-dimethyl-408.40 128.26 66Hexane, 2,3,3-trimethyl-410.75 128.26 67Pentane, 2,3,3,4-tetramethyl-413.00 128.26 68Pentane, 3-ethyl-2,4-dimethyl-409.81 128.26 69Hexane, 3,3,4-trimethyl-413.57 128.26 70Pentane, 3-ethyl-2,2-dimethyl-406.96 128.26 71Hexane, 4-ethyl-2-methyl-406.95 128.26 72Hexane, 3-ethyl-3-methyl-413.75 128.26 73Hexane, 3-ethyl-2-methyl-411.15 128.26 74Hexane, 3-ethyl-4-methyl-413.55 128.26 75Pentane, 3-ethyl-2,3-dimethyl-414.75 128.26 C10H2276Decane447.20 142.28 77Nonane, 3-methyl-440.90 142.28 78Nonane, 2-methyl-440.00 142.28 79Nonane, 4-methyl-440.00 142.28 80Nonane, 5-methyl-438.30 142.28 81Octane, 2,3-dimethyl-437.46 142.28 82Octane, 2,6-dimethyl-432.00 142.28 83Octane, 2,7-dimethyl-433.10 142.28 84Octane, 3,3-dimethyl-434.35 142.28 85Octane, 4-ethyl-436.51 142.28 864,4-Dimethyl octane 430.70 142.28 87Octane, 3,5-dimethyl-432.00 142.28 88Heptane, 2,4,6-trimethyl-419.00 142.28 89Heptane, 3,3,5-trimethyl-428.80 142.28 90Heptane, 2,2,4-trimethyl-419.15 142.28 91Octane, 2,4-dimethyl-429.05 142.28 92Hexane, 2,2,5,5-tetramethyl-410.70 142.28 93Octane, 2,5-dimethyl-430.00 142.28 943,4-Diethyl hexane430.70 142.28 95Hexane, 3,3,4,4-tetramethyl-443.20 142.28 96Heptane, 4-propyl-430.00 142.28 97Octane, 4,5-dimethyl-436.15 142.28 983-Ethyl-3-methylheptane437.05 142.28 99Hexane, 2,2,3,3-tetramethyl-431.20 142.28 100Heptane, 2,2,6-trimethyl-421.15 142.28 101Heptane, 2,3,6-trimethyl-410.64 142.28 102Pentane, 2,2,3,3,4-pentamethyl-439.20 142.28 103Heptane, 2,5,5-trimethyl-425.95 142.28 104Heptane, 2,4,4-trimethyl-422.70 142.28 105Hexane, 4-ethyl-2,2-dimethyl-420.20 142.28 106Heptane, 2,3,4-trimethyl-429.00 142.28 107Hexane, 2,2,3,5-tetramethyl-422.00 142.28 108Hexane, 2,2,4,5-tetramethyl-421.02 142.28 109Hexane, 2,3,4,4-tetramethyl-434.75 142.28 110Hexane, 2,2,3,4-tetramethyl-432.00 142.28 111Pentane, 2,2,3,4,4-pentamethyl-432.44 142.28 112Hexane, 2,3,4,5-tetramethyl-429.15 142.28 113Hexane, 2,3,3,4-tetramethyl-437.74 142.28 114Hexane, 2,3,3,5-tetramethyl-426.00 142.28 115Pentane, 3-ethyl-2,2,4-trimethyl428.45 142.28 116Pentane, 2,4-dimethyl-3-(1-methylethyl)-430.19 142.28 117Pentane, 3-ethyl-2,3,4-trimethyl-442.59 142.28 118Hexane, 3,3-diethyl-435.85 142.28 119Heptane, 2,3,3-trimethyl-433.20 142.28 作出散点图，经过各种方式的拟合分析发现，乘幂分析拟合效果最好，R2=0.983，拟合方程为y=0.004x1.7193.经过学习烷烃的性质，我们知道烷烃的沸点不仅与它的分子量有关，还与分子的的构型有关。因此，用分子中含有的ch3-、-ch2-、-ch-和-c-的个数对沸点做一下构效关系（利用多元线性分析）英文名沸点（K）N1(ch3-)N2(-ch2-)N3(-ch-)N4(-c-)1CH4111.00 10002C2H6184.60 20003C3H8231.10 21004C4H10262.00 22005Isobutane262.00 30106C5H12309.20 23007Butane, 2-methyl-301.10 31108Neopentane282.60 40019C6H14341.90 240010Butane, 2,3-dimethyl-331.20 402011Pentane, 2-methyl-334.00 321012Butane, 2,2-dimethyl-322.90 410113Pentane, 3-methyl-336.40 3210141.Heptane 371.50 2500152.Hexane, 2-methyl-363.20 3310163.Pentane, 2,4-dimethyl- 353.70 4120174.Pentane, 2,2-dimethyl-352.30 4201185.Pentane, 2,3-dimethyl-362.90 4120196.Hexane, 3-methyl-365.00 3310207.Butane, 2,2,3-trimethyl- 354.10 5011218.Pentane, 3,3-dimethyl-359.20 4201229.Pentane, 3-ethyl- 366.60 3310231.Pentane, 2,2,4-trimethyl- 372.40 5111242.Heptane, 2-methyl- 390.70 3410253.Heptane, 3-methyl- 392.00 3410264.Pentane, 2,3,4-trimethyl- 386.80 503275.Heptane, 4-methyl- 390.90 3410286.Octane398.70 2600297.Hexane, 2,5-dimethyl-382.10 4220308.Hexane, 2,3-dimethyl- 389.00 4220319.Hexane, 2,4-dimethyl-382.00 42203210.Hexane, 3,4-dimethyl-391.00 42203311.Hexane, 2,2-dimethyl- 380.00 43013412.Hexane, 3,3-dimethyl-385.10 43013513.Hexane, 3-ethyl-391.70 34103614.Pentane, 3-ethyl-2-methyl-388.80 42203715.Pentane, 2,2,3-trimethyl-383.10 51113816.Pentane, 2,3,3-trimethyl-387.80 51113917.Butane, 2,2,3,3-tetramethyl- 379.60 60024018.Pentane, 3-ethyl-3-methyl-391.50 430141Nonane423.80 270042Octane, 2-methyl-416.10 351043Hexane, 2,2,5-trimethyl-397.00 521144Octane, 3-methyl-417.00 270045Octane, 4-methyl-415.00 270046Heptane, 2,4-dimethyl-406.00 432047Heptane, 2,2-dimethyl-405.00 440148Pentane, 3,3-diethyl-419.30 440149Pentane, 2,2,4,4-tetramethyl-395.40 610250Hexane, 2,3,5-trimethyl-404.00 513051Hexane, 2,2,4-trimethyl-399.60 521152Heptane, 2,3-dimethyl-413.00 432053Heptane, 2,5-dimethyl-408.00 432054Heptane, 2,6-dimethyl-408.00 432055Heptane, 3,3-dimethyl-410.00 440156Hexane, 2,2,3-trimethyl-406.55 521157Pentane, 2,2,3,3-tetramethyl-413.42 610258Heptane, 3-ethyl-416.75 351059Pentane, 2,2,3,4-tetramethyl-406.15 602160Heptane, 3,4-dimethyl-413.80 432061Heptane, 4-ethyl-414.35 351062Hexane, 2,4,4-trimethyl-404.00 521163Hexane, 2,3,4-trimethyl-412.00 513064Heptane, 3,5-dimethyl-409.15 432065Heptane, 4,4-dimethyl-408.40 440166Hexane, 2,3,3-trimethyl-410.75 521167Pentane, 2,3,3,4-tetramethyl-413.00 602168Pentane, 3-ethyl-2,4-dimethyl-409.81 513069Hexane, 3,3,4-trimethyl-413.57 521170Pentane, 3-ethyl-2,2-dimethyl-406.96 521171Hexane, 4-ethyl-2-methyl-406.95 432072Hexane, 3-ethyl-3-methyl-413.75 440173Hexane, 3-ethyl-2-methyl-411.15 432074Hexane, 3-ethyl-4-methyl-413.55 432075Pentane, 3-ethyl-2,3-dimethyl-414.75 521176Decane447.20 280077Nonane, 3-methyl-440.90 361078Nonane, 2-methyl-440.00 361079Nonane, 4-methyl-440.00 361080Nonane, 5-methyl-438.30 361081Octane, 2,3-dimethyl-437.46 442082Octane, 2,6-dimethyl-432.00 442083Octane, 2,7-dimethyl-433.10 442084Octane, 3,3-dimethyl-434.35 450185Octane, 4-ethyl-436.51 3610864,4-Dimethyl octane 430.70 450187Octane, 3,5-dimethyl-432.00 442088Heptane, 2,4,6-trimethyl-419.00 523089Heptane, 3,3,5-trimethyl-428.80 531190Heptane, 2,2,4-trimethyl-419.15 531191Octane, 2,4-dimethyl-429.05 442092Hexane, 2,2,5,5-tetramethyl-410.70 620293Octane, 2,5-dimethyl-430.00 4420943,4-Diethyl hexane430.70 442095Hexane, 3,3,4,4-tetramethyl-443.20 620296Heptane, 4-propyl-430.00 361097Octane, 4,5-dimethyl-436.15 4420983-Ethyl-3-methylheptane437.05 450199Hexane, 2,2,3,3-tetramethyl-431.20 6202100Heptane, 2,2,6-trimethyl-421.15 5311101Heptane, 2,3,6-trimethyl-410.64 5230102Pentane, 2,2,3,3,4-pentamethyl-439.20 7012103Heptane, 2,5,5-trimethyl-425.95 5311104Heptane, 2,4,4-trimethyl-422.70 5311105Hexane, 4-ethyl-2,2-dimethyl-420.20 5311106Heptane, 2,3,4-trimethyl-429.00 5230107Hexane, 2,2,3,5-tetramethyl-422.00 6121108Hexane, 2,2,4,5-tetramethyl-421.02 6121109Hexane, 2,3,4,4-tetramethyl-434.75 6121110Hexane, 2,2,3,4-tetramethyl-432.00 6121111Pentane, 2,2,3,4,4-pentamethyl-432.44 7012112Hexane, 2,3,4,5-tetramethyl-429.15 6040113Hexane, 2,3,3,4-tetramethyl-437.74 6121114Hexane, 2,3,3,5-tetramethyl-426.00 6121115Pentane, 3-ethyl-2,2,4-trimethyl428.45 6022116Pentane, 2,4-dimethyl-3-(1-methylethyl)-430.19 6040117Pentane, 3-ethyl-2,3,4-trimethyl-442.59 6121118Hexane, 3,3-diethyl-435.85 4501119Heptane, 2,3,3-trimethyl-433.20 5311利用IBM SPSS Statistics 19软件进行多元线性分析，结果如下：模型汇总模型RR 方调整 R 方标准 估计的误差1.981a.962.96010.37874a. 预测变量: (常量), VAR00005, VAR00003, VAR00004, VAR00002。Anovab模型平方和df均方FSig.1回归304393.220476098.305706.458.000a残差12172.152113107.718总计316565.372117a. 预测变量: (常量), VAR00005, VAR00003, VAR00004, VAR00002。b. 因变量: VAR00001系数a模型非标准化系数标准系数tSi