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| Last Updated:: 01/04/2016

Aliphatic_Chem


 

Aliphatic chemicals

 

An aliphatic compound is a compound containing carbon and hydrogen joined together in straight chains, branched trains or non-aromatic rings.

 

 

Industrial uses of the aliphatic and alicyclic hydrocarbons include:

 

  • Solvents
  • Chemical intermediates
  • Fire-extinguishing compounds
  • Metal-cleaning agents

 

Aliphatic compounds are also known as aliphatic hydrocarbons or non-aromatic compounds. Aliphatic compounds are found in:

 

    Chemicals

    Paint and varnish

    Textiles

    Rubber

    Plastics

    Dyes

    Pharmaceuticals

    Dry cleaning

 

Source: Corrosionpedia

 

log Kow (Octanol-Water Partition Coefficient (KOW) - "A coefficient representing the ratio of the solubility of a compound in octanol (a non-polar solvent) to its solubility in water (a polar solvent). The higher to KOW, the more non-polar the compound. Log KOW is generally used as a relative indicator of the tendency of an organic compound to adsorb to soil. Log KOW values are generally inversely related to aqueous solubility and directly proportional to molecular weight." –

U.S. Environmental Protection Agency, 2009 )

                                                                   

E lumo: The lowest unoccupied molecular orbital, LUMO 

 

log(IGC50-1)): Logarithm of 50% growth inhibitory concentration

General model (log (IGC50-1) = 0.645(0.014) (log Kow) – 0.342 (0.035) (Elumo)–1.11(0.05).

Groups: 1 – non-polar narcosis

** Elumo, corrected for the values of the pro-electrophiles (the Elumo of the metabolites are included), and all Elumo > 1.7 are replaced with 1.7. This Elumo is used in all the QSARs.

* Excluded because log Kow values are outside the range –1 < log Kow <5

 

Saturated Alcohols

 

No.

CAS No.

Name

Gro

up

Log

(IGC50)-1

Log Kow

Elumo

Elumo

**  

1

67-56-1  

METHYL ALCOHOL

1

-2.6656

0.77

3.778

1.700

2

64-17-5  

 

ETHYL ALCOHOL

1

-1.9912

-0.31

3.565

1.700

3

71-23-8

1-PROPANOL

1

-1.7464

0.25

3.489

1.700

4

67-63-0

2-PROPANOL)

1

-1.8819

0.05

3.575

1.700

5

71-36-3

1-BUTANOL

1

-1.4306

0.88

3.425

 1.700

6

15892-23-6

(+/-)-2-BUTANOL

1

-1.5420

0.61

3.477

1.700

7

78-83-1

2-METHYL-1-PROPANOL

1

-1.3724

0.76

3.547

1.700

8

71-41-0

1-PENTANOL

1

-1.0304

1.56

3.391

1.700

9

6023-29-7  

2-PENTANOL

1

1 -1.1596

1.19

3.516

1.700

10

584-02-1  

3-PENTANOL

1

-1.2437

1.21

3.481

1.700

11

598-75-4

3-METHYL-2-BUTANOL

1

-0.9959

1.28

3.436

1.700

12

75-85-4  

TERT-AMYLALCOHOL

1

-1.1729

0.89

3.435

1.700

13

137-32-6  

2-METHYL-1-BUTANOL

1

-0.9528

1.22

3.544

1.700

14

123-51-3 

3-METHYL-1-BUTANOL

1

-1.0359

1.16

3.384

1.700

15

75-84-3

2,2-DIMETHYL-1-PROPANOL

1

-0.872

1.31

3.439

1.700

16

75-65-0

2-METHYL -2-PROPANOL

1

-1.7911

0.35

3.438

1.700

17

111-76-2

2-BUTOXYETHANOL

1

-1.3743

0.83

2.657

1.700

18

111-27-3

1-HEXANOL

1

-0.3789

2.03

3.368

1.700

19

624-95-3

3,3-DIMETHYL-1-BUTANOL

1

-0.7368

1.62

3.376

1.700

20

626-89-1

4-METHYL-1-PENTANOL

1

-0.6372

1.75

3.367

1.700

21

111-70-6

1-HEPTANOL

1

0.1050

2.72

3.353

1.700

22

600-36-2

2,4-DIMETHYL-3-PENTANOL

1

-0.7052

 

1.93

3.386

1.700

23

111-87-5

1-OCTANOL

1

0.5827

3.00

3.343

1.700

24

4128-31-8

2-OCTANOL

1

0.0011

2.90

3.440

1.700

25

20296-29-1

3-OCTANOL

1

0.0309  

2.72

3.398

1.700

26

104-76-7

2-ethyl-1-hexanol

1

0.1673 

2.81 

3.472 

1.700    

27

58175-57-8 

2-propyl-1-pentanol 

1

0.1344 

2.81 

3.465 

1.700    

28

143-08-8 

1-nonanol 

1

0.8551 

3.77 

3.337 

1.700    

29

628-99-9 

2-nonanol 

1

0.6183 

3.25