Cheminformatics Classic #1

H. Wiener, Structural Determination of Paraffin Boiling Points, Journal of the American Chemical Society, 1947, 69:1, 17-20, doi:10.1021/ja01193a005.

Table I: Normal Paraffins

Cpd. t0 w0 p0 SMILES
n-Butane -0.5 10 1 CCCC
n-Pentane 36.1 20 2 CCCCC
n-Hexane 68.7 35 3 CCCCCC
n-Heptane 98.4 56 4 CCCCCCC
n-Octane 125.7 84 5 CCCCCCCC
n-Nonane 150.8 120 6 CCCCCCCCC
n-Decane 174.0 165 7 CCCCCCCCCC
n-Undecane 195.8 220 8 CCCCCCCCCCC
n-Dodecane 216.2 286 9 CCCCCCCCCCCC

Where t0 is the boiling point.

Table II (Derived)

Cpd. t0 SMILES
n-Butane -0.5 CCCC
2-Methylpropane 10.7 CC(C)C
n-Pentane 36.1 CCCCC
2-Methylbutane 44.3 CC(C)CC
2,2-Dimethylpropane 62.7 CC(C)(C)C
n-Hexane 68.7 CCCCCC
2-Methylpentane 77.2 CC(C)CCC
3-Methylpentane 74.1 CCC(C)CC
2,2-Dimethylbutane 87.7 CC(C)(C)CC
2,3-Dimethylbutane 79.5 CC(C)C(C)C
n-Heptane 98.4 CCCCCCC
2-Methylhexane 106.8 CC(C)CCCC
3-Methylhexane 104.9 CCC(C)CCC
3-Ethylpentane 103.4 CCC(CC)CC
2,2-Dimethylpentane 117.6 CC(C)(C)CCC
2,3-Dimethylpentane 107.1 CC(C)C(C)CC
2,4-Dimethylpentane 116.3 CC(C)CC(C)C
3,3-Dimethylpentane 110.8 CCC(C)(C)CC
2,2,3-Trimethylbutane 115.9 CC(C)(C)C(C)C

All data on this page is available under CC0, but the document itself is available under CC-SA-BY. Contributors: Egon Willighagen.
Users of this data are kindly asked to cite this project: E.L. Willighagen, Cheminformatics Classics, 2010. Available from http://github.com/egonw/cheminformatics.classics/.

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