SPARC Estimates of Petroleum Hydrocarbon Properties
This page allows searches of a data set created by the SPARC Performs Automated Reasoning in Chemistry (SPARC) chemical property estimator. The data set was created for estimating the environmental impacts of petroleum hydrocarbons and oxygentated additives. Chemicals were included in the data set if they were found or anticipated from detailed hydrocarbon analysis of gasoline samples obtained from around the United States. Although the SPARC calculator can be run to generate values as needed, use of the data set on this web page saves effort for the chemicals and temperatures included in the gasoline study.
SPARC was used for the gasoline study, because it provided a means to obtain values for almost all components and at temperatures covering the range of shallow ground water temperatures (roughly 5 oC to 25 oC). In contrast, literature values are normally available for only a few temperatures and for many petroleum hydrocarbons few experimental data exist. Since the values are calculated, they should be viewed as estimates that may differ from published data. For more information on calculated and measured parameter values see our chemical properties page.
The data set contains SPARC-generated values of
Boiling Point [oC],
Molecular Weight [g/mol],
Vapor Pressure [atm],
Infinite Dilution Activity Coefficient, and
Also available in the data set are the Chemical Abstracts Service (CAS) number and smiles string for each chemical. The smiles string is a symbolic way to represent chemical structure and is used for identification by SPARC. Henry's Constants are also available from these data, although they were not calculated by SPARC. Here, the Henry's Constant was estimated from the Vapor Pressure divided by the Solubility of the chemical. Other estimates of Henry's Constants are available in OnSite, but for a smaller set of petroleum hydrocarbons.
Contact Jim Weaver to ask a technical question on this material.