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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Henry's law constant
Type of information:
Adequacy of study:
key study
Study period:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Acceptable calculation method.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Cross-referenceopen allclose all
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to other study

Data source

Reference Type:
other: EPA software program
Estimations Programs Interface (EPI) Suite™ for Microsoft Windows®, v4.00.
Bibliographic source:
United States Environmental Protection Agency, Washington, DC, USA.

Materials and methods

Test guideline
other: HENRYWIN v3.20 Program
Principles of method if other than guideline:
General model for Henry's Law
GLP compliance:

Test material

Constituent 1
Chemical structure
Reference substance name:
Methyl 3-mercaptopropionate
EC Number:
EC Name:
Methyl 3-mercaptopropionate
Cas Number:
Molecular formula:
methyl 3-sulfanylpropanoate
Details on test material:
- Name of test material (as cited in study report): Propanoic acid, 3-mercapto-, methyl ester
- Molecular formula (if other than submission substance): C4 H8 O2 S1
- Molecular weight (if other than submission substance): 120.17
- Smiles notation (if other than submission substance): O=C(OC)CCS
- Substance type: organic
- Physical state: liquid
- Analytical purity: >99%

Results and discussion

Any other information on results incl. tables

Model Results:

Bond Estimation Method- HENRYs LAW CONSTANT at 25 deg C = 8.26E-006 atm-m3/mole = 8.37E-001 Pa-m3/mole

Group Estimation Method- HENRYs LAW CONSTANT at 25 deg C = 1.14E-006 atm-m3/mole = 1.16E-001 Pa-m3/mole

For Henry LC Comparison Purposes:

Exper Database: none available

User-Entered Henry LC: not entered Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.619E-002 atm-m3/mole (1.640E+003 Pa-m3/mole)

VP: 2.15 mm Hg (source: User-Entered)

WS: 21 mg/L (source: User-Entered)

Applicant's summary and conclusion

Henry's Law Constant for the test substance was found to be 8.3 x 10E-06 atm-m3/mole at 25 °C = 8.4 x 10E-03 hPa-m3/mole at 25 °C.
Executive summary: