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util.data

## Don't show: data(thermo)
thermo$obigt: 1809 aqueous, 3368 total species
## End(Don't show) ## modify an existing species with fake properties ialanine <- mod.obigt("alanine", state="cr", G=0, H=0, S=0)
mod.obigt: updated alanine(cr)
# we have made the values of G, H, and S inconsistent # with the elemental composition of alanine so the following # produces a message about that info(ialanine)
checkGHS: G of alanine cr (2127) differs by 55266 cal mol-1 from tabulated value name abbrv formula state ref1 ref2 date G H S Cp V a b c d e f lambda T 2127 alanine <NA> C3H7NO2 cr HOK+98 LD12 30.Aug.06 0 0 0 29.21 63.64 5.772 0.07862 0 0 0 0 0 587
## add a species iCl2O <- mod.obigt("Cl2O", G=20970)
mod.obigt: added Cl2O(aq)
info(iCl2O)
name abbrv formula state ref1 ref2 date G H S Cp V a1 a2 a3 a4 c1 c2 omega Z 3369 Cl2O <NA> Cl2O aq <NA> <NA> <NA> 20970 NA NA NA NA NA NA NA NA NA NA NA NA
# add a species with a name that is distinct from the formula mod.obigt("buckminsterfullerene", formula="C60", state="cr")
mod.obigt: added buckminsterfullerene(cr) [1] 3301
## Not run: ##D ## marked dontrun because they open pages in a browser ##D # show the contents of thermo$refs ##D browse.refs() ##D # Internet needed for the following examples: ##D # open URL for Helgeson et al., 1998 ##D browse.refs("HOK+98") ##D # open two URLs for alanine ##D browse.refs(info("alanine")) ##D # open three URLs for species in the reaction ##D s <- subcrt(c("O2","O2"),c("gas","aq"),c(-1,1)) ##D browse.refs(s) ## 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 4.Jun.15 20132 2 phytane NA C20H42 liq NA NA 4.Jun.15 14945 3 squalene NA C30H62 cr NA NA 4.Jun.15 32314 4 squalene NA C30H62 liq NA NA 4.Jun.15 26360 5 2,6,10,14-tetramethyl-7-(3-methylpentyl)pentadecane NA C25H52 cr NA NA 4.Jun.15 25728 6 2,6,10,14-tetramethyl-7-(3-methylpentyl)pentadecane NA C25H52 liq NA NA 4.Jun.15 20552 7 tricyclohexaprenane NA C30H56 cr NA NA 4.Jun.15 39285 8 tricyclohexaprenane NA C30H56 liq NA NA 4.Jun.15 33623 9 17b(H)-pentakishomohopane NA C35H62 cr NA NA 4.Jun.15 52476 10 17b(H)-pentakishomohopane NA C35H62 liq NA NA 4.Jun.15 49164 11 5a(H),14b(H)-cholestane NA C27H48 cr NA NA 4.Jun.15 45394 12 5a(H),14b(H)-cholestane NA C27H48 liq NA NA 4.Jun.15 40592 13 2,6-dimethylphenanthrene NA C16H14 cr NA NA 4.Jun.15 59968 14 2,6-dimethylphenanthrene NA C16H14 liq NA NA 4.Jun.15 61988 15 a,w-dioxypentadecane NA C15H30O2 cr NA NA 4.Jun.15 -33243 16 a,w-dicarboxypentadecane NA C17H30O4 cr NA NA 4.Jun.15 -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 -20.572 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 119.590 144.71 301.10 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


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Next: [1] util.expression Up: CHNOSZ examples Previous: util.character