4-Oxo-5-heptendisaeure-dimethylester | 76678-31-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 酮酸及其衍生物
• 英文名称: 4-Oxo-5-heptendisaeure-dimethylester
• 英文别名: 4-oxo-hept-2t-enedioic acid dimethyl ester；4-Oxo-hept-2t-endisaeure-dimethylester；1,5-Bis-methoxycarbonyl-penten-(1)-on-(3); Furonsaeure-dimethylester；trans-4-Oxo-hepten-(2)-disaeure-dimethylester；1,5-Dimethoxycarbonyl-3-oxo-1-pentene；Methyl 4-oxo-2-heptenedioate；dimethyl (E)-4-oxohept-2-enedioate
• CAS: 76678-31-4
• 化学式: C₉H₁₂O₅
• 分子量: 200.191
• InChiKey: ICERJPJRMRSFIM-HWKANZROSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  14
• 可旋转键数：
  7
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  69.7
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  1,4-pentadien-3-oxo-1,5-dicarboxylic acid 在 kieselguhr 、 乙醇 、 硫酸 、 钯 、 溶剂黄146 作用下， 生成 4-Oxo-5-heptendisaeure-dimethylester
  参考文献：
  名称：

  Generating MODFLOW Grids from Boundary Representation Solid Models

  摘要：

  AbstractComplex stratigraphy can be difficult to simulate in MODFLOW models. MODFLOW uses a structured grid that requires that each grid layer be continuous throughout the model domain. This makes it difficult to explicitly represent common features such as pinchouts and embedded seams in a MODFLOW model. In this paper, we describe a method for automatically generating MODFLOW‐compatible grids from boundary‐representation solid models. Solid models are data structures developed originally for computer‐aided design applications that define the geometry of three‐dimensional objects. Solid models can be used to represent arbitrarily complex stratigraphy. The elevations defined by the solids are then extracted from the solids in a manner that preserves the continuous‐layer requirement imposed by MODFLOW. Two basic approaches are described: The first method adjusts the MODFLOW grid dimensions (layer elevations) to fit the solid model boundaries, and the second method creates a regular MODFLOW grid and adjusts the material properties to match the changes in stratigraphy. One of the main benefits of using solid models to define stratigraphy for MODFLOW models is that it provides a grid‐independent definition of the layer elevations that can be used to immediately re‐create the MODFLOW grid geometry after any change to the grid resolution.

  DOI：

  10.1111/j.1745-6584.2002.tb02504.x

文献信息

• Sugiyama; Okuzumi, Nippon Kagaku Zasshi, 1958, vol. 79, p. 1563
  作者：Sugiyama、Okuzumi

  DOI：——

  日期：——
• Wegmann, Helmut; Schulz, Guenter; Steglich, Wolfgang, Liebigs Annalen der Chemie, 1980, # 11, p. 1736 - 1743
  作者：Wegmann, Helmut、Schulz, Guenter、Steglich, Wolfgang

  DOI：——

  日期：——
• Using High Hydraulic Conductivity Nodes to Simulate Seepage Lakes
  作者：Mary P. Anderson、Randall J. Hunt、James T. Krohelski、Kuopo Chung

  DOI：10.1111/j.1745-6584.2002.tb02496.x

  日期：2002.3

  AbstractIn a typical ground water flow model, lakes are represented by specified head nodes requiring that lake levels be known a priori. To remove this limitation, previous researchers assigned high hydraulic conductivity (K) values to nodes that represent a lake, under the assumption that the simulated head at the nodes in the high‐K zone accurately reflects lake level. The solution should also produce a constant water level across the lake. We developed a model of a simple hypothetical ground water/lake system to test whether solutions using high‐K lake nodes are sensitive to the value of K selected to represent the lake. Results show that the larger the contrast between the K of the aquifer and the K of the lake nodes, the smaller the error tolerance required for the solution to converge. For our test problem, a contrast of three orders of magnitude produced a head difference across the lake of 0.005 m under a regional gradient of the order of 10−3 m/m, while a contrast of four orders of magnitude produced a head difference of 0.001 m. The high‐K method was then used to simulate lake levels in Pretty Lake, Wisconsin. Results for both the hypothetical system and the application to Pretty Lake compared favorably with results using a lake package developed for MODFLOW (Merritt and Konikow 2000). While our results demonstrate that the high‐K method accurately simulates lake levels, this method has more cumbersome postprocessing and longer run times than the same problem simulated using the lake package.
• Winterfeldt,E., Chemische Berichte, 1964, vol. 97, p. 1952 - 1958
  作者：Winterfeldt,E.

  DOI：——

  日期：——
• WEGMANN H.; SCHULZ GUENTER; STEGLICH W., LIEBIGS ANN. CHEM., 1980, NO 11, 1736-1743
  作者：WEGMANN H.、 SCHULZ GUENTER、 STEGLICH W.

  DOI：——

  日期：——