Method for calculating refractive index of hydrocarbon compounds
Method for calculating refractive index of hydrocarbon compounds
 CN 106,446,485 A
 Filed: 07/31/2015
 Published: 02/22/2017
 Est. Priority Date: 07/31/2015
 Status: Active Application
First Claim
1. a kind of method calculating hydrocarbon compound refractive index, comprises the following steps：
 (1) will be identical for molecular skeleton in hydrocarbon compound and the different compound of its skeleton is connected alkylSort out；
(2) determine the class belonging to compound to be calculated according to the classifying method of step (1), select suchizationThe compound of its refractive index known to one in compound；
(3) refractive index RI of nalkane and the incidence formula of the variables A characterizing molecular structure are obtainedRI=f (A)；
(4) using the refractive index data RI belonging to similar known compound with compound to be calculated_{0}And its tableLevy value A of the variables A of molecular structure_{0}, refractive index RI to nalkane in step (3)The incidence formula characterizing the variables A of molecular structure is corrected, and obtains the refraction of such compoundRate RI characterizes incidence formula RI=f (A+A '"'"') of the variables A of molecular structure, and wherein A '"'"' is normalNumber；
(5) determine the value of the variables A of sign molecular structure of compound to be calculated, substitute in step (4)Refractive index RI of such compound obtaining characterizes the incidence formula of the variables A of molecular structureRI=f (A+A '"'"'), obtains the refractive index of compound to be calculated.
Chinese PRB Reexamination
Abstract
The invention provides a method for calculating the refractive index of hydrocarbon compounds. The method includes the following steps: (1) classifying compounds with the same molecular skeleton and different alkyl groups connected to the same skeleton in the hydrocarbon compounds; (2) determining the class of a compound to be calculated according to the classifying method of the step (1), and selecting a compound with the known refractive index from the class of compounds; (3) acquiring an associated formula RI=f (A) between the refractive index RI of nalkanes and a variable A representing a molecular structure; (4) correcting the associated formula between the refractive index RI of the nalkanes and the variable A representing the molecular structure through refractive index data RI0 of the known compound which and the compound to be calculated belong to the same class, and a value A0 of the variable A representing the molecular structure; and (5) acquiring a corrected associated formula RI=f (A+A'"'"'), and calculating the refractive index of the compound to be calculated. The method is simple and reliable, is high in calculation precision, can accurately calculate the refractive index of isomers and high carbon number hydrocarbon compounds.

1 Citation
No References
METHOD FOR GENERATING A QUANTITATIVE STRUCTURE PROPERTY ACTIVITY RELATIONSHIP  
Patent #
WO2002082329A2
Filed 04/02/2002

Current Assignee

9 Claims

1. a kind of method calculating hydrocarbon compound refractive index, comprises the following steps：

(1) will be identical for molecular skeleton in hydrocarbon compound and the different compound of its skeleton is connected alkylSort out； (2) determine the class belonging to compound to be calculated according to the classifying method of step (1), select suchizationThe compound of its refractive index known to one in compound； (3) refractive index RI of nalkane and the incidence formula of the variables A characterizing molecular structure are obtainedRI=f (A)； (4) using the refractive index data RI belonging to similar known compound with compound to be calculated_{0}And its tableLevy value A of the variables A of molecular structure_{0}, refractive index RI to nalkane in step (3)The incidence formula characterizing the variables A of molecular structure is corrected, and obtains the refraction of such compoundRate RI characterizes incidence formula RI=f (A+A '"'"') of the variables A of molecular structure, and wherein A '"'"' is normalNumber； (5) determine the value of the variables A of sign molecular structure of compound to be calculated, substitute in step (4)Refractive index RI of such compound obtaining characterizes the incidence formula of the variables A of molecular structureRI=f (A+A '"'"'), obtains the refractive index of compound to be calculated.


2. in accordance with the method for claim 1 it is characterised in that by hydrocarbon compound in step (1)Molecular skeleton is identical and compound that straight chained alkyl that its skeleton is connected is different is sorted out.

3. in accordance with the method for claim 1 it is characterised in that the sign molecule described in step (3) is tiedThe variables A of structure is molecular weight, carbon number or topological index.

4. in accordance with the method for claim 1 it is characterised in that nalkane described in step (3)The incidence formula RI=f (A) that refractive index RI characterizes the variables A of molecular structure is known incidence formula.

5. in accordance with the method for claim 1 it is characterised in that in step (3), according to known justThe refractive index data of structure alkane, selects the variables A of a sign molecular structure, and the two association is obtainedTo its incidence formula RI=f (A).

6. in accordance with the method for claim 5 it is characterised in that described correlating method be regression analysis,One of approximating method, genetic algorithm and Ma Kuaertefa.

7. in accordance with the method for claim 6 it is characterised in that described regression analysis include a young waiter in a wineshop or an innOne of multiplication, Newton method, Marquardt method and partial least square method.

8. in accordance with the method for claim 1 it is characterised in that in step (4), selecting one first Belong to similar known compound with compound to be calculated, determine that it characterizes the variables A of molecular structure_{0}、
 Obtain its refractive index value RI_{0}, obtain this value by known document or by experimental technique or computational methods,Then introduce corrected value A '"'"', by A_{0}Replace A, RI_{0}RI is replaced to substitute into the incidence formula of nalkaneRI=f (A+A '"'"'), is corrected to this formula, obtains calculating sign molecular structure during such compoundVariables A corrected value A '"'"', this value be a constant, A '"'"' back substitution is obtained the refraction of such compoundRate RI characterizes incidence formula RI=f (A+A '"'"') of the variables A of molecular structure.

9. in accordance with the method for claim 1 it is characterised in that in step (5), determining to be calculatedizationThe value of the variables A of sign molecular structure of compound, substitutes into the incidence formula obtaining in step (4)RI=f (A+A '"'"'), obtains the refractive index of compound to be calculated.
Specification(s)