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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

Endpoint:
vapour pressure
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Study period:
January 04, 2002 till January 04, 2002
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Study/calculation according to OECD Guideline 104 (Vapour pressure curve)

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2002
Report date:
2002

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
OECD Guideline 104 (Vapour Pressure Curve)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
other: Modified Watson Correlation

Test material

Constituent 1
Chemical structure
Reference substance name:
-
EC Number:
440-930-8
EC Name:
-
Cas Number:
330198-48-6
Molecular formula:
C19H28N2O3 / C21H32N2O3 / C23H36N2O3 / C29H50N2O4 / C31H54N2O4 / C33H58N2O4 / C35H62N2O4 / C37H66N2O4
IUPAC Name:
Condensation products of 4-methyl-m-phenylene diisocyanate with alcohols, C10-14 (even numbered)
Details on test material:
Identity: ZP-TIX 1014
Appearance (at room temperature): Solid

Results and discussion

Vapour pressureopen allclose all
Temp.:
25 °C
Vapour pressure:
7.8 other: x10E-11 atm
Remarks on result:
other: Calculation based on a boiling point of 749 K for C19H28N2O3
Temp.:
25 °C
Vapour pressure:
4.3 other: x10E-12 atm
Remarks on result:
other: Calculation based on a boiling point of 776 K for C21H32N2O3
Temp.:
25 °C
Vapour pressure:
2.6 other: x10E-13 atm
Remarks on result:
other: Calculation based on a boiling point of 802 K for C23H36N2O3

Any other information on results incl. tables

Table 1: Atomic and strucural contributions of the molar refraction and parachor in the calculation of the boiling point for the three components of ZP-TIX 1014

  component 1 (x=9) component 2 (x=11) component 3 (x=13)
Molecular feature Frequency Molar refraction (Rd) Parachor (Pa) Molar refraction (Rd) Parachor (Pa) Molar refraction (Rd) Parachor (Pa)
C 19 45.942 174.8 50.778 193.2 55.614 211.6
H bonded to N 1 1.1 12.5 1.1 12.5 1.1 12.5
H bonded to C 27 29.7 415.8 34.1 477.4 38.5 539
o (In ether, ester) 2 3.286 40 3.286 40 3.286 40
o (carbonyl) 1 2.211 39 2.211 39 2.211 39
N (secondary amine) 1 2.502 17.5 2.502 17.5 2.502 17.5
N (tertiary amine or ring) 1 2.84 17.5 2.84 17.5 2.84 17.5
6-member ring 1 0 0.8 0 0.8 0 0.8
Double bond 6 10.398 114 10.398 114 10.398 114
Strain (RCOOR) 1 0 -3 0 -3 0 -3
Strain (R2NH) 1 0 -3 0 -3 0 -3
Strain (R3N) 1 0 -6 0 -6 0 -6
Strain (CX4) 1 0 -9 0 -9 0 -9
Sum   97.979 810.9 107.215 890.9 116.451 970.9

Table 2: Contribution of the constant B in the calculation of the boiling point of the three components of ZP-TIX 1014

  component 1 (x=9) component 2 (x=11) component 3 (x=13)
Molecular feature Frequency B Frequency B Frequency B
Amines (secondary) 1 2000 1 2000 1 2000
Amines (tertiary or ring) 1 -3000 1 -3000 1 -3000
Hydrocarbon (ester) 1 15000 1 15000 1 15000
Ketone, Aldehyde 1 15000 1 15000 1 15000
Paraffins 10 40000 12 48000 14 56000
Sum   69000   77000   85000

Applicant's summary and conclusion

Conclusions:
Based on the modified Watson Correlation in Annex of the OECD Guideline No. 104, the vapour pressures are respectively 7.8x10E-11, 4.3x10E-12 and 2.6x10E-13 atm for the three main components of the substance.
Executive summary:

The estimation of the vapour pressure of ZP- TIX 1014 was based on the EEC directive 92/69, Part A, Methods for the determination of physico-chemical properties, A.4 "Vapour Pressure", EEC Publication No. L383, December 1992 and the OECD Guideline No. 104, ''Vapour Pressure", adopted July 27, 1995.

The boiling point of ZP-TIX 1014 was calculated to be approximately 476°C using Meissner's method.

The vapour pressure of ZP- TIX 1014 was estimated at 25°C for three main components based on the boiling point calculated and using the Modified Watson Correlation to be 7.8x10E-11, 4.3x10E-12 and 2.6x10E-13 atm for the three main components of the substance.