If Joback, the value is estimated using the Joback/Reid method. If NIST, the TB value is an average of all the values listed in the public version of the NIST Chemical WebBook at the time of calculation. If DDB, the value is calcualted using the Antoine coefficients available in the Dortumund Data Bank (2009 edition). Since the basis for the Antoine coefficients in Yaw’s Handbook is not very clear, I also only display coefficients where I can compare the calculated normal boiling point using these coefficients (TBCAL) to some other known source: DDB, NIST or Joback. Simplified Molecular-Input Line-Entry System (SMILES) strings were obtained using the Chemical Identifier Resolver tool from the CADD Group at the Frederick National Laboratory for Cancer Research, which were used to generate the URL to Cheméo for a chemical similarity search.ChemSpider Identifiers (CSID) are linked to the pure component summary pages at ChemSpider.CAS Registry Numbers (CAS-RN) are linked to the pure component summary pages at NIST Chemistry WebBook (the free version).DDB component numbers are linked to the pure component summary pages at DDBST GmbH, which can also direct you to a summary-list of all available mixture properties for the selected component.
To be consistent with previous work (see Searchable List of Aspen Plus Components) the following information is linked: Even for existing web APIs, they often restrict their usage (requiring you to work around their limitations). This was a good test for the newer Selenium Extensions for Web Automation, as DDBST and NIST do not have web APIs. To determine if something is “good” (sufficiently precise) you really need to know this missing information otherwise, it is complete guesswork. The book, unfortunately, does not elucidate further, so it is of limited value IMHO. For those substances which undergo decomposition (such as nitro compounds with explosive decomposition and very large compounds with thermal decomposition) prior to attaining the boiling point temperature, the boiling point temperature is a hypothetical value.
The estimates with a code of 2 are more accurate. The estimates with a code of 3 should be considered rough approximations. Better chemical identifiers exist that are less arbitrary, and the code values do not include any details on the estimation scheme or experimental sources (which makes their inclusion more like a wind gauge):Ī code of 1 in the tabulation is based on experimental data. The book identifier and code values are omitted from the searchable table below. Which were parsed into a raw data table using the StripStringItem method:
This resulted in strings of the form, e.g. The Yaws Handbook of Vapor Pressure: Antoine Coefficients.