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calculation of the forward contribution of basic substances

The size of the forward contribution is defined by weight of a molecule, temperature and pressure on parities (4.55) ÷ (4.61) and do not demand kvantovohimicheskih calculations. As it has been noted above, as modelling molecules on which are fulfilled meyotody definitions of thermodynamic properties with «chemical accuracy», were hydrocarbons and the connections containing heteroatoms N and O are taken.

Forward contributions are found for N-ALKANES, n-alkilnyh radicals, N-NITROALKANES, n-nitroalkilnyh radiyokalov and isomers CH3NO by means of the program "Moment" and "TorsEnMol" [160, 162] at T = 298.15 To and p = 101325 Pases and are shown in Tables 4.11. ÷ 4.14. To count these vklayody under standard formulas to other temperature and pressure it is possible, that also it is possible to make by means of programs "Moment" and "TorsEnMol" [160, 162].

Table 4.1 1. The forward contribution to thermodynamic properties of n-alkanes at T = 298 To.

Molecule Qncocm NPOSt>

Kdzh/MOLE

S∏ocm,

J / (моль*Ы)

Gnocmb a kdzh/MOLE Cpnocm,

J / (моль*Ы)

C2H6 3,899? 10 30 6,20 151,19 -38,88 20,79
C3H8 6,923? 10 30 6,20 155,96 -40,30 20,79
C4H10 1,048? 10 31 6,20 159,40 -41,33 20,79
C5H12 1,449? 10 31 6,20 162,10 -42,13 20,79
C6H14 1,891? 10 31 6,20 164,32 -42,79 20,79
C7H16 2,372? 10 31 6,20 166,20 -43,35 20,79
C8H12 2,887? 10 31 6,20 167,83 -43,84 20,79
C9H20 3,434? 10 31 6,20 169,28 -44,27 20,79
C10H22 4,013? 10 31 6,20 170,57 -44,66 20,79

Table 4.1 2. The forward contribution to thermodynamic properties n-alkilnyh radika -

lov at T = 298 ' TO.
Molecule Qnocm Hn.ocm, a kdzh/MOLE S∏ocm,

J / (моль*Ы)

Gnocmi a kdzh/MOLE Cpn
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