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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
melting point/freezing point
Type of information:
calculation (if not (Q)SAR)
Remarks:
EPI Suite
Adequacy of study:
key study
Study period:
09/10/2020
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method

Data source

Reference
Reference Type:
other: Software
Title:
Unnamed
Year:
2020
Report date:
2020

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
Experimental Database Structure Match: no data

SMILES : CCCCCCON=O
CHEM : Hexyl Nitrite
MOL FOR: C6 H13 N1 O2
MOL WT : 131.18
------------------------ SUMMARY MPBPWIN v1.44 --------------------


Boiling Point: 129.28 deg C (Adapted Stein and Brown Method)

Melting Point: 17.82 deg C (Adapted Joback Method)
Melting Point: -38.17 deg C (Gold and Ogle Method)
Mean Melt Pt : -10.18 deg C (Joback; Gold,Ogle Methods)
Selected MP: -10.18 deg C (Mean Value)

Vapor Pressure Estimations (25 deg C):
(Using BP: 129.28 deg C (estimated))
(MP not used for liquids)
VP: 11.1 mm Hg (Antoine Method)
: 1.48E+003 Pa (Antoine Method)
VP: 9.58 mm Hg (Modified Grain Method)
: 1.28E+003 Pa (Modified Grain Method)
VP: 13.2 mm Hg (Mackay Method)
: 1.76E+003 Pa (Mackay Method)
Selected VP: 10.3 mm Hg (Mean of Antoine & Grain methods)
: 1.38E+003 Pa (Mean of Antoine & Grain methods)
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
liquid

Results and discussion

Melting / freezing point
Key result
Melting / freezing pt.:
ca. -10.18 °C
Atm. press.:
ca. 271 mm Hg
Remarks on result:
not measured/tested

Any other information on results incl. tables

-------+-----+--------------------+----------+---------

TYPE  | NUM |  BOIL DESCRIPTION  |  COEFF   |  VALUE  

-------+-----+--------------------+----------+---------

Group |  1  |  -CH3              |   21.98  |   21.98

Group |  5  |  -CH2-             |   24.22  |  121.10

Group |  1  |  -O- (nonring)     |   25.16  |   25.16

Group |  1  |  -N=O              |   30.91  |   30.91

  *   |     |  Equation Constant |          |  198.18

=============+====================+==========+=========

RESULT-uncorr|  BOILING POINT in deg Kelvin  |  397.33

RESULT- corr |  BOILING POINT in deg Kelvin  |  402.44

            |  BOILING POINT in deg C       |  129.28

-------------------------------------------------------

-------+-----+--------------------+----------+---------

TYPE  | NUM |  MELT DESCRIPTION  |  COEFF   |  VALUE  

-------+-----+--------------------+----------+---------

Group |  1  |  -CH3              |   -5.10  |   -5.10

Group |  5  |  -CH2-             |   11.27  |   56.35

Group |  1  |  -O- (nonring)     |   22.23  |   22.23

Group |  1  |  -N=O              |   95.00  |   95.00

  *   |     |  Equation Constant |          |  122.50

=============+====================+==========+=========

  RESULT    |  MELTING POINT in deg Kelvin  |  290.98

            |  MELTING POINT in deg C       |   17.82

-------------------------------------------------------

Applicant's summary and conclusion

Conclusions:
The estimated melting point (base on EPI SUite model v1.44) is -10.18 °C at measured boiling temperature.
Executive summary:

Melting point:        17.82°C (Adapted Joback Method)

Melting point:       -38.17°C (Gold and Ogle Method)

Mean MP:              -10.18°C (Joback, Gold, Ogle Methods)   

Selected MP:         -10.18 °C (Mean Value)