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Surface tension

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Reference
Endpoint:
surface tension
Type of information:
other: predicted as per ACD/labs-ChemSpider
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Predicted using ACD/Labs phys-chem module in ChemSpider
Reason / purpose for cross-reference:
reference to same study
Principles of method if other than guideline:
Initially, using SMILES as the input parameter in the ChemSpider database, the values of the surface tension was predicted for the individual components using ACD/Labs phys-chem module. Finally, the overall surface tension value was calculated on a weighted-average basis using the mole fractions of the individual components.
Type of method:
other: Predicted using ACD/Labs physchem module-ChemSpider
Surface tension:
38.89 mN/m
Remarks on result:
other: weighted average surface tension value predicted using ACD/Labs phys-chem module in ChemSpider

Calculation Details:

Alkyl chain

Mass fraction (mi)

Molecular weight (Mi, g/mol)

mi/Mi

Mole fraction Xi = (mi/Mi)/Σ(mi/Mi)

Estimated surface tension (dyne/cm) (Estimated from ChemSpider)

surface tension of mole fraction (log Kow x Xi); dyne/cm

C16

0.04

343.55

0.000116431

4.29E-02

38.52799988

1.65E+00

C18

0.02

371.61

5.38199E-05

1.98E-02

38.10499954

7.55E-01

C18'

0.41

369.59

0.001109337

4.09E-01

38.59799957

1.58E+01

C18’'

0.39

367.58

0.001060994

3.91E-01

39.11299896

1.53E+01

C18’’'

0.12

365.56

0.000328263

1.21E-01

39.65000153

4.79E+00

C22

0.02

427.72

4.67596E-05

1.72E-02

37.45100021

6.45E-01

 

∑1.00

 

∑0.002715605

∑1.00E+00

 

∑38.89

RESULT DETAILS:

1. C16: N,N-bis(2-hydroxyethyl) hexadecanamide

SMILES : O=C(N(CCO)CCO)CCCCCCCCCCCCCCC

MOL FOR: C20 H41 N1 O3

MOL WT : 343.55

Surface Tension: 38.5279998779297 dyne/cm

 

2. C18: N,N-bis(2-hydroxyethyl) octadecanamide

SMILES : O=C(N(CCO)CCO)CCCCCCCCCCCCCCCCC

MOL FOR: C22 H45 N1 O3

MOL WT : 371.61

Surface Tension: 38.1049995422363 dyne/cm

 

3. C18’: (9E)-N,N-bis(2-hydroxyethyl) 9-octadecenamide

SMILES : O=C(N(CCO)CCO)CCCCCCCC=CCCCCCCCC

MOL FOR: C22 H43 N1 O3

MOL WT : 369.59

Surface Tension: 38.5979995727539 dyne/cm

 

4. C18’’: (6E,9E)-N,N-Bis(2-hydroxyethyl)-6,9-octadecadienamide

SMILES : CCCCCCCC/C=C/C/C=C/CCCCC(=O)N(CCO)CCO

MOL FOR: C22 H41 N1 O3

MOL WT : 367.58

Surface Tension: 39.1129989624023 dyne/cm

 

5. C18’’’: (9E,12E,15E)-N,N-Bis(2-hydroxyethyl)-9,12,15-octadecatrienamide

SMILES : O=C(N(CCO)CCO)CCCCCCC/C=C/C/C=C/C/C=C/CC

MOL FOR: C22 H39 N1 O3

MOL WT : 365.56

Surface Tension: 39.6500015258789 dyne/cm

 

6. C20: N,N-bis(2-hydroxyethyl) eicosanamide

SMILES : O=C(N(CCO)CCO)CCCCCCCCCCCCCCCCCCC

Surface Tension: Data not available

7. C22: N,N-bis(2-hydroxyethyl) docosanamide

SMILES : O=C(N(CCO)CCO)CCCCCCCCCCCCCCCCCCCCC

MOL FOR: C26 H53 N1 O3

MOL WT : 427.72

Surface Tension: 37.451000213623 dyne/cm

Conclusions:
The weighted average estimated surface tension value for amides, C18 (unsatd.), N,N-bis(hydroxyethyl) using ACD/Labs phys-chem module was determined to be 38.89 mN/m or dyne/cm.



Executive summary:

The surface tension of amides, C18 (unsatd.), N,N-bis(hydroxyethyl) was predicted using ACD/Labs phys-chem module in ChemSpider. Initially, using SMILES as the input parameter in the ChemSpider database, the values of the surface tension was predicted for the individual components. Finally, the overall surface tension value was calculated on a weighted-average basis using the mole fractions of the individual components.

 

The weighted average estimated surface tension for amides, C18 (unsatd.), N,N-bis(hydroxyethyl) using ACD/Labs phys-chem module was determined to be 38.89 mN/m.

Description of key information

The surface tension was predicted using ACD/Labs software (ChemSpider, 2012).

Key value for chemical safety assessment

Surface tension:
38.89

Additional information

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