原子经济性计算器 - 化学反应效率

1' 计算原子经济性的 Excel 公式
2=PRODUCT_WEIGHT/(SUM(REACTANT_WEIGHTS))*100
3
4' 具体值的示例
5' 对于 H2 + O2 → H2O
6' H2 分子量 = 2.016, O2 分子量 = 31.998, H2O 分子量 = 18.015
7=(18.015/(2.016+31.998))*100
8' 结果：52.96%
9

1def calculate_atom_economy(product_formula, reactant_formulas):
2    """
3    计算化学反应的原子经济性。
4    
5    参数:
6        product_formula (str): 目标产物的化学式
7        reactant_formulas (list): 反应物的化学式列表
8        
9    返回:
10        dict: 包含原子经济性百分比、产物重量和反应物重量的字典
11    """
12    # 原子量字典
13    atomic_weights = {
14        'H': 1.008, 'He': 4.003, 'Li': 6.941, 'Be': 9.012, 'B': 10.811,
15        'C': 12.011, 'N': 14.007, 'O': 15.999, 'F': 18.998, 'Ne': 20.180,
16        # 根据需要添加更多元素
17    }
18    
19    def parse_formula(formula):
20        """解析化学式并计算分子量。"""
21        import re
22        pattern = r'([A-Z][a-z]*)(\d*)'
23        matches = re.findall(pattern, formula)
24        
25        weight = 0
26        for element, count in matches:
27            count = int(count) if count else 1
28            if element in atomic_weights:
29                weight += atomic_weights[element] * count
30            else:
31                raise ValueError(f"未知元素：{element}")
32        
33        return weight
34    
35    # 计算分子量
36    product_weight = parse_formula(product_formula)
37    
38    reactants_weight = 0
39    for reactant in reactant_formulas:
40        if reactant:  # 跳过空反应物
41            reactants_weight += parse_formula(reactant)
42    
43    # 计算原子经济性
44    atom_economy = (product_weight / reactants_weight) * 100 if reactants_weight > 0 else 0
45    
46    return {
47        'atom_economy': round(atom_economy, 2),
48        'product_weight': round(product_weight, 4),
49        'reactants_weight': round(reactants_weight, 4)
50    }
51
52# 使用示例
53product = "H2O"
54reactants = ["H2", "O2"]
55result = calculate_atom_economy(product, reactants)
56print(f"原子经济性：{result['atom_economy']}%")
57print(f"产物重量：{result['product_weight']}")
58print(f"反应物重量：{result['reactants_weight']}")
59

1function calculateAtomEconomy(productFormula, reactantFormulas) {
2  // 常见元素的原子量
3  const atomicWeights = {
4    H: 1.008, He: 4.003, Li: 6.941, Be: 9.012, B: 10.811,
5    C: 12.011, N: 14.007, O: 15.999, F: 18.998, Ne: 20.180,
6    Na: 22.990, Mg: 24.305, Al: 26.982, Si: 28.086, P: 30.974,
7    S: 32.066, Cl: 35.453, Ar: 39.948, K: 39.098, Ca: 40.078
8    // 根据需要添加更多元素
9  };
10
11  function parseFormula(formula) {
12    const pattern = /([A-Z][a-z]*)(\d*)/g;
13    let match;
14    let weight = 0;
15    
16    while ((match = pattern.exec(formula)) !== null) {
17      const element = match[1];
18      const count = match[2] ? parseInt(match[2], 10) : 1;
19      
20      if (atomicWeights[element]) {
21        weight += atomicWeights[element] * count;
22      } else {
23        throw new Error(`未知元素：${element}`);
24      }
25    }
26    
27    return weight;
28  }
29  
30  // 计算分子量
31  const productWeight = parseFormula(productFormula);
32  
33  let reactantsWeight = 0;
34  for (const reactant of reactantFormulas) {
35    if (reactant.trim()) { // 跳过空反应物
36      reactantsWeight += parseFormula(reactant);
37    }
38  }
39  
40  // 计算原子经济性
41  const atomEconomy = (productWeight / reactantsWeight) * 100;
42  
43  return {
44    atomEconomy: parseFloat(atomEconomy.toFixed(2)),
45    productWeight: parseFloat(productWeight.toFixed(4)),
46    reactantsWeight: parseFloat(reactantsWeight.toFixed(4))
47  };
48}
49
50// 使用示例
51const product = "C9H8O4"; // 阿司匹林
52const reactants = ["C7H6O3", "C4H6O3"]; // 水杨酸和乙酸酐
53const result = calculateAtomEconomy(product, reactants);
54console.log(`原子经济性：${result.atomEconomy}%`);
55console.log(`产物重量：${result.productWeight}`);
56console.log(`反应物重量：${result.reactantsWeight}`);
57

1calculate_atom_economy <- function(product_formula, reactant_formulas) {
2  # 常见元素的原子量
3  atomic_weights <- list(
4    H = 1.008, He = 4.003, Li = 6.941, Be = 9.012, B = 10.811,
5    C = 12.011, N = 14.007, O = 15.999, F = 18.998, Ne = 20.180,
6    Na = 22.990, Mg = 24.305, Al = 26.982, Si = 28.086, P = 30.974,
7    S = 32.066, Cl = 35.453, Ar = 39.948, K = 39.098, Ca = 40.078
8  )
9  
10  parse_formula <- function(formula) {
11    # 使用正则表达式解析化学式
12    matches <- gregexpr("([A-Z][a-z]*)(\\d*)", formula, perl = TRUE)
13    elements <- regmatches(formula, matches)[[1]]
14    
15    weight <- 0
16    for (element_match in elements) {
17      # 提取元素符号和数量
18      element_parts <- regexec("([A-Z][a-z]*)(\\d*)", element_match, perl = TRUE)
19      element_extracted <- regmatches(element_match, element_parts)[[1]]
20      
21      element <- element_extracted[2]
22      count <- if (element_extracted[3] == "") 1 else as.numeric(element_extracted[3])
23      
24      if (!is.null(atomic_weights[[element]])) {
25        weight <- weight + atomic_weights[[element]] * count
26      } else {
27        stop(paste("未知元素：", element))
28      }
29    }
30    
31    return(weight)
32  }
33  
34  # 计算分子量
35  product_weight <- parse_formula(product_formula)
36  
37  reactants_weight <- 0
38  for (reactant in reactant_formulas) {
39    if (nchar(trimws(reactant)) > 0) {  # 跳过空反应物
40      reactants_weight <- reactants_weight + parse_formula(reactant)
41    }
42  }
43  
44  # 计算原子经济性
45  atom_economy <- (product_weight / reactants_weight) * 100
46  
47  return(list(
48    atom_economy = round(atom_economy, 2),
49    product_weight = round(product_weight, 4),
50    reactants_weight = round(reactants_weight, 4)
51  ))
52}
53
54# 使用示例
55product <- "CH3CH2OH"  # 乙醇
56reactants <- c("C2H4", "H2O")  # 乙烯和水
57result <- calculate_atom_economy(product, reactants)
58cat(sprintf("原子经济性：%.2f%%\n", result$atom_economy))
59cat(sprintf("产物重量：%.4f\n", result$product_weight))
60cat(sprintf("反应物重量：%.4f\n", result$reactants_weight))
61