Unlock instant, AI-driven research and patent intelligence for your innovation.

Method for calculating boiling point of hydrocarbon compound

A technology for compounds and known compounds, applied in the field of calculating the boiling point of hydrocarbon compounds, can solve the problems of small scope of use, different, limited ability to distinguish isomers, etc., and achieve high calculation accuracy, accurate calculation, and simple and reliable methods. Effect

Active Publication Date: 2017-02-15
CHINA PETROLEUM & CHEM CORP +1
View PDF2 Cites 2 Cited by
  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

When calculating the boiling point of hydrocarbon compounds, if the hydrocarbon compounds are only divided into these types of substances for calculation, it is not enough to reflect the complexity of the hydrocarbon molecular structure, and the ideal calculation effect cannot be obtained.
[0004] At present, the common methods for establishing structure-physical property correlation are group contribution method and topological method. The group contribution method cannot reasonably extrapolate to the boiling point of high carbon number compounds, and the ability to distinguish isomers is limited.
The topological method has a good ability to distinguish isomers, and the calculation results are relatively reliable, but the scope of use is relatively small (for example, the suitable carbon number range is relatively small, and different types of compounds require different topological indices)

Method used

the structure of the environmentally friendly knitted fabric provided by the present invention; figure 2 Flow chart of the yarn wrapping machine for environmentally friendly knitted fabrics and storage devices; image 3 Is the parameter map of the yarn covering machine
View more

Image

Smart Image Click on the blue labels to locate them in the text.
Viewing Examples
Smart Image
  • Method for calculating boiling point of hydrocarbon compound
  • Method for calculating boiling point of hydrocarbon compound
  • Method for calculating boiling point of hydrocarbon compound

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0040] Embodiment 1 calculates the boiling point of 2-methyl alkane compound

[0041] 2-methyl propane, 2-methyl butane, 2-methyl pentane, 2-methyl hexane and other compounds with the same molecular skeleton but different connected alkyl groups are classified into 2-methyl alkanes, because The boiling points of these compounds from 2-methylbutane to 2-methyltridecane can be obtained from existing documents, so the method of the present invention can be compared with the literature data after calculating the boiling points of these compounds to check the method of the present invention accuracy.

[0042] Using 2-methylpentane as a calibration for similar compounds with known boiling points, the boiling points of other substances in this class of compounds are calculated.

[0043] The calculation method is as follows:

[0044] (1) Classify 2-methylpropane, 2-methylbutane, 2-methylpentane, 2-methylhexane and other compounds with the same molecular skeleton but different alkyl g...

Embodiment 2

[0055] Embodiment 2 calculates the boiling point of 3-methyl alkane compound

[0056] 3-methylpentane, 3-methylhexane, 3-methylheptane, ..., 3-methylhexacane and other compounds with the same molecular skeleton but different connected alkyl groups are classified as 3-methylpentane Alkanes, because the boiling points of these compounds from 3-methylpentane to 3-methylhecodecane can be obtained from existing documents, so the method of the present invention can be compared with the literature data after calculating the boiling points of these compounds , to check the accuracy of the method of the present invention. Compounds with more than 21 carbon atoms connected to the alkyl group on the molecular skeleton of such compounds can also be calculated by the method of the present invention, but there is no corresponding data to test the accuracy of the calculation results.

[0057] Using 3-methyloctane as a calibration for similar compounds with known boiling points, the boiling ...

Embodiment 3

[0073] Embodiment 3 calculates the boiling point of 2-methyl-1-alkenes compound

[0074] 2-methyl-1-butene, 2-methyl-1-pentene, 2-methyl-1-hexene and other compounds with the same molecular skeleton but different connected alkyl groups are classified as 2-methyl-1-butene 1-Alkenes, because the boiling points of these compounds from 2-methyl-1-butene to 2-methyl-1-pentadecene can be obtained from existing literature, so after calculating the boiling points of these compounds using the method of the present invention It can be compared with literature data to check the accuracy of the method of the present invention.

[0075] Using 2-methyl-1-pentene as a calibration for similar compounds with known boiling points, the boiling points of other substances in this class of compounds are calculated.

[0076] The calculation method is as follows:

[0077] (1) Classify 2-methyl-1-butene, 2-methyl-1-pentene, 2-methyl-1-hexene and other compounds with the same molecular skeleton but d...

the structure of the environmentally friendly knitted fabric provided by the present invention; figure 2 Flow chart of the yarn wrapping machine for environmentally friendly knitted fabrics and storage devices; image 3 Is the parameter map of the yarn covering machine
Login to View More

PUM

No PUM Login to View More

Abstract

The present invention provides a method for calculating a boiling point of a hydrocarbon compound, comprising the following steps: (1) categorizing compounds, among hydrocarbon compounds, with the same molecular skeleton and different alkyl groups connected to the skeleton; (2) determining a category of a to-be-calculated compound according to a categorization method in step (1), and selecting one compound, among compounds of the category, with a known boiling point; (3) obtaining a correlation formula BP=f(A) between a boiling point BP of n-alkanes and a variable A representing a molecular structure; (4) correcting, by using a boiling point data BP0 of the known compound that is of the same category with the to-be-calculated compound and a value A0 of the variable A representing the molecular structure, the correlation formula in step (3) between a boiling point BP of n-alkanes and a variable A representing a molecular structure; and (5) obtaining a corrected correlation formula BP=f(A+A'), and calculating a boiling point of the to-be-calculated compound. The method of the present invention is simple and reliable, calculation precision is high, and calculation for isomeride and high carbon number hydrocarbon compounds is relatively accurate.

Description

technical field [0001] The invention relates to a method for calculating the boiling point of hydrocarbon compounds. Background technique [0002] Petroleum contains thousands of compounds, among which the distillation range of various oil mixtures is important information in the process of petroleum processing. Obtaining the boiling points of various compounds in oil can provide a basis for knowing the distillation range of oil mixtures. The most direct way to obtain the boiling point of a compound is to measure it experimentally, but it is difficult to obtain the boiling point data of some compounds due to the difficulty of separation and purification, so it is necessary to estimate or predict their boiling point. The boiling point of a compound is determined by the interaction between molecules in the liquid state and the difference in the intramolecular partition function between the gas phase and the liquid phase when boiling. Therefore, the boiling point of a compoun...

Claims

the structure of the environmentally friendly knitted fabric provided by the present invention; figure 2 Flow chart of the yarn wrapping machine for environmentally friendly knitted fabrics and storage devices; image 3 Is the parameter map of the yarn covering machine
Login to View More

Application Information

Patent Timeline
no application Login to View More
Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/00
Inventor 周祥孟繁磊郭锦标焦国凤
Owner CHINA PETROLEUM & CHEM CORP