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EC number: 203-898-4 | CAS number: 111-71-7
Water solubility
Administrative data
Link to relevant study record(s)
Description of key information
As heptanal is very sensitive to oxidation into heptanoic acid, no experimental value of water solubility can be determined.
The estimated average value for the sum of heptanal and heptanoic acid was 2 030 mg/L at 20°C and pH=3,53.
Key value for chemical safety assessment
- Water solubility:
- 2 030 mg/L
- at the temperature of:
- 25 °C
Additional information
The water solubility of heptanal has been determined according to the OECD guideline No.105 (flask method) following the GLP.
As heptanal is very sensitive to oxidation into heptanoic acid, no experimental value of water solubility can be determined. According to the Guidance on information requirements and chemical safety assessment Chapter R.7a: Endpoint specific guidance (ECHA, 2008), in case of a mixture of coumpounds the usually accepted meaning of solubility in such a case is the composition of the aqueous solution formed at equilibrium under a defined set of conditions.
The estimated average value found in this study for the sum of heptanal and heptanoic acid was 2 030 mg/L.
According to the literature, water solubility of heptanal have also been reported and are in the same range of concentration as the result of the experimental study.
A first reference based on a compilation of existing results gives 1 520gm/L at 30°C (YAWS-CL "YANG-HC" "HOPPER-JR" "HANSEN-KC. 1990. Organic Chemicals: Water solubility data. CHEM-ENG 115-118 JULY). A second reference gives 2 550 mg/L at 25°C (calculated value) and 2 270 mg/L at 25°C (experimental value) (KUHNE-R "EBERT-RU" "KLEINT-F" "SCHMIDT-G" "SCHUURMANN-G". 1995. Group contribution methods to estimate water solubility of organic chemicals. CHEMOSPHERE 30 2061-2077.).
It can be assumed that in the second case, the experimental value corresponds to solubility of both the aldehyde and the acid forms.
So it can be concluded that the solubility of heptanal is in the range of 1 520 mg/L and 2 550 mg/L at 25°C. Therefore heptanal is considered to be soluble.
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