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Diss Factsheets

Physical & Chemical properties

Surface tension

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Reference
Endpoint:
surface tension
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
ChemSpider (CSID: 486090; 100218; 8559; 8551; 4509; 25958; 4510226; 3015157; 2289737)

2. MODEL (incl. version number)
ACD Labs phys-chem module

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See 'Any other information including tables' in the results section.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The model generally accepted for use in the REACH context.

5. APPLICABILITY DOMAIN
The applicability of the model for the constituents evaluated was verified.

6. ADEQUACY OF THE RESULT
The results are adequate for use in the context of the REACH registration.
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:
34.57 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 (surface tension x Xi); dyne/cm

C8

0.01

187.28

5.3396E-05

1.65E-02

35.14099884

5.80E-01

C10

0.01

215.34

4.64382E-05

1.44E-02

34.93799973

5.02E-01

C12

0.01

243.39

4.10863E-05

1.27E-02

34.78699875

4.42E-01

C14

0.06

271.45

0.000221035

6.84E-02

34.66999817

2.37E+00

C16

0.35

299.5

0.001168614

3.61E-01

34.57600021

1.25E+01

C18

0.52

327.56

0.001587495

4.91E-01

34.5

1.69E+01

C18'

0.02

325.54

6.14364E-05

1.90E-02

34.93199921

6.64E-01

C20

0.01

355.61

2.81207E-05

8.70E-03

34.43600082

2.99E-01

C22

0.01

383.66

2.60647E-05

8.06E-03

34.38199997

2.77E-01

 

∑1.00

 

∑0.003233687

∑1.00E+00

 

∑34.57

RESULT DETAILS:

1. C8: N-(2-hydroxyethyl) octanamide

SMILES : O=C(NCCO)CCCCCCC

MOL FOR: C10 H21 N1 O2

MOL WT : 187.28

Surface Tension: 35.140998840332 dyne/cm

2. C10: N-(2-hydroxyethyl) decanamide

SMILES : O=C(NCCO)CCCCCCCCC

MOL FOR: C12 H25 N1 O2

MOL WT : 215.34

Surface Tension: 34.9379997253418 dyne/cm

3. C12: N-(2-hydroxyethyl) dodecanamide

SMILES : O=C(NCCO)CCCCCCCCCCC

MOL FOR: C14 H29 N1 O2

MOL WT : 243.39

Surface Tension: 34.7869987487793 dyne/cm

4. C14: N-(2-hydroxyethyl) tetradecanamide

SMILES : O=C(NCCO)CCCCCCCCCCCCC

MOL FOR: C16 H33 N1 O2

MOL WT : 271.45

Surface Tension: 34.6699981689453 dyne/cm

5. C16: N-(2-hydroxyethyl) hexadecanamide

SMILES : O=C(NCCO)CCCCCCCCCCCCCCC

MOL FOR: C18 H37 N1 O2

MOL WT : 299.50

Surface Tension: 34.576000213623 dyne/cm

6. C18: N-(2-hydroxyethyl) octadecanamide

SMILES : O=C(NCCO)CCCCCCCCCCCCCCCCC

MOL FOR: C20 H41 N1 O2

MOL WT : 327.56

Surface Tension: 34.5 dyne/cm

7. C18’: N-(2-hydroxyethyl) 9-octadecenamide

SMILES : O=C(NCCO)CCCCCCCC=CCCCCCCCC

MOL FOR: C20 H39 N1 O2

MOL WT : 325.54

Surface Tension: 34.931999206543 dyne/cm

8. C20: N-(2-hydroxyethyl) eicosanamide

SMILES : O=C(NCCO)CCCCCCCCCCCCCCCCCCC

MOL FOR: C22 H45 N1 O2

MOL WT : 355.61

Surface Tension: 34.4360008239746 dyne/cm

9. C22: N-(2-hydroxyethyl) docosanamide

SMILES : O=C(NCCO)CCCCCCCCCCCCCCCCCCCCC

MOL FOR: C24 H49 N1 O2

MOL WT : 383.66

Surface Tension: 34.3819999694824 dyne/cm

Conclusions:
The weighted average estimated surface tension for amides,C16-18 (even numbered), N(hydroxyethyl) using ACD/Labs phys-chem module was determined to be 34.57 mN/m or dyne/cm.

Executive summary:

The surface tension of amides,C16-18 (even numbered), N(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,C16-18 (even numbered), N(hydroxyethyl) using ACD/Labs phys-chem module was determined to be 34.57 mN/m.

Description of key information

The weighted average surface tension was predicted using the ACD/Labs phys-chem module of ChemSpider.

Key value for chemical safety assessment

Surface tension:
34.57

Additional information