util.data

## Don't show: data(thermo)
thermo$obigt: 1911 aqueous, 3588 total species
## End(Don't show) # citation information for Helgeson et al., 1998 thermo.refs("HOK+98")
thermo.refs: reference key(s) HOK+98 not found key author year citation note URL NA <NA> <NA> NA <NA> <NA> <NA>
# two references for alanine thermo.refs(info("alanine"))
info.character: found alanine(aq), also available in cr key author year citation 52 AH97b J. P. Amend and H. C. Helgeson 1997 J. Chem. Soc., Faraday Trans. 93, 1927-1941 104 DLH06.1 J. M. Dick, D. E. LaRowe and H. C. Helgeson 2006 Biogeosciences 3, 311-336 note URL 52 amino acids GHS https://doi.org/10.1039/A608126F 104 amino acids HKF parameters https://doi.org/10.5194/bg-3-311-2006
# three references for species in the reaction s <- subcrt(c("O2","O2"),c("gas","aq"),c(-1,1))
subcrt: 2 species at 15 values of T and P (wet)
thermo.refs(s)
key author year 15 WEP+82 D. D. Wagman, W. H. Evans et al. 1982 23 SHS89 E. L. Shock, H. C. Helgeson and D. A. Sverjensky 1989 1 Kel60 K. K. Kelley 1960 citation note 15 J. Phys. Chem. Ref. Data 11, Suppl. 2, 1-392 gases GHS 23 Geochim. Cosmochim. Acta 53, 2157-2183 inorganic neutral species 1 U. S. Bureau of Mines Bull. 584 gases Cp URL 15 https://srd.nist.gov/JPCRD/jpcrdS2Vol11.pdf 23 https://doi.org/10.1016/0016-7037(89)90341-4 1 http://www.worldcat.org/oclc/693388901
## Not run: ##D ## marked dontrun because it opens a browser ##D # show the contents of thermo$refs ##D thermo.refs() ## End(Not run) ## calculate thermodynamic properties of organic compounds ## using group additivity, after Richard and Helgeson, 1998 RH2obigt()
name abbrv formula state ref1 ref2 date G 1 phytane NA C20H42 cr NA NA 11.Nov.17 20132 2 phytane NA C20H42 liq NA NA 11.Nov.17 14945 3 squalene NA C30H62 cr NA NA 11.Nov.17 32314 4 squalene NA C30H62 liq NA NA 11.Nov.17 26360 5 2,6,10,14-tetramethyl-7-(3-methylpentyl)pentadecane NA C25H52 cr NA NA 11.Nov.17 27108 6 2,6,10,14-tetramethyl-7-(3-methylpentyl)pentadecane NA C25H52 liq NA NA 11.Nov.17 20552 7 tricyclohexaprenane NA C30H56 cr NA NA 11.Nov.17 39285 8 tricyclohexaprenane NA C30H56 liq NA NA 11.Nov.17 33623 9 17b(H)-pentakishomohopane NA C35H62 cr NA NA 11.Nov.17 52476 10 17b(H)-pentakishomohopane NA C35H62 liq NA NA 11.Nov.17 49164 11 5a(H),14b(H)-cholestane NA C27H48 cr NA NA 11.Nov.17 45394 12 5a(H),14b(H)-cholestane NA C27H48 liq NA NA 11.Nov.17 40592 13 2,6-dimethylphenanthrene NA C16H14 cr NA NA 11.Nov.17 59968 14 2,6-dimethylphenanthrene NA C16H14 liq NA NA 11.Nov.17 61988 15 a,w-dioxypentadecane NA C15H30O2 cr NA NA 11.Nov.17 -33243 16 a,w-dicarboxypentadecane NA C17H30O4 cr NA NA 11.Nov.17 -138780 H S Cp V a1.a a2.b a3.c a4.d c1.e c2.f omega.lambda z.T 1 -146052 126.000 124.82 301.60 -68.80 592.8 14.980 0 0 0 0 NA 2 -136934 173.980 140.31 385.20 50.31 272.6 7.756 0 0 0 0 NA 3 -214466 181.760 178.58 451.00 -125.42 914.6 27.800 0 0 0 0 NA 4 -200432 248.800 207.56 563.20 76.10 397.4 11.522 0 0 0 0 NA 5 -178851 155.600 153.42 377.20 -89.18 735.2 20.780 0 0 0 0 NA 6 -169162 210.110 170.66 478.20 65.26 324.9 7.587 0 0 0 0 NA 7 -191147 142.850 162.26 425.60 78.22 337.6 -14.780 0 0 0 0 NA 8 -179369 201.350 177.36 523.00 52.50 403.2 4.146 0 0 0 0 NA 9 -204192 155.435 184.09 480.65 101.22 356.0 -20.710 0 0 0 0 NA 10 -191173 210.220 195.73 591.50 36.27 503.9 8.202 0 0 0 0 NA 11 -153504 119.590 144.71 370.10 30.67 406.3 -6.320 0 0 0 0 NA 12 -144029 167.480 150.54 468.80 35.93 368.6 4.193 0 0 0 0 NA 13 7490 64.560 59.96 173.60 -6.58 215.8 1.960 0 0 0 0 NA 14 13038 76.400 76.06 192.20 36.98 135.6 -1.214 0 0 0 0 NA 15 -165751 93.750 89.94 231.30 13.92 254.9 0.000 0 0 0 0 NA 16 -280521 114.570 105.20 267.60 15.06 302.3 0.000 0 0 0 0 NA