diff --git a/DESCRIPTION b/DESCRIPTION index 6061f31..1337f7c 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -1,6 +1,6 @@ -Date: 2024-05-16 +Date: 2024-05-17 Package: CHNOSZ -Version: 2.1.0-12 +Version: 2.1.0-13 Title: Thermodynamic Calculations and Diagrams for Geochemistry Authors@R: c( person("Jeffrey", "Dick", , "j3ffdick@gmail.com", role = c("aut", "cre"), diff --git a/inst/NEWS.Rd b/inst/NEWS.Rd index b1ea147..345ebad 100644 --- a/inst/NEWS.Rd +++ b/inst/NEWS.Rd @@ -15,7 +15,7 @@ \newcommand{\Cp}{\ifelse{latex}{\eqn{C_P}}{\ifelse{html}{\out{CP}}{Cp}}} \newcommand{\DG0}{\ifelse{latex}{\eqn{{\Delta}G^{\circ}}}{\ifelse{html}{\out{ΔG°}}{ΔG°}}} -\section{Changes in CHNOSZ version 2.1.0-12 (2024-05-16)}{ +\section{Changes in CHNOSZ version 2.1.0-13 (2024-05-17)}{ \itemize{ @@ -38,6 +38,8 @@ \item Move americium complexes from \file{slop98.dat} back to \file{inorganic_aq.csv} (entropy of the element Am has been available for checking GHS self-consistency since version 1.4.0). + \item Add alkylamines, benzylamines, and aminiums from \href{https://doi.org/10.1016/j.gca.2024.03.013}{Robinson et al. (2024)}. + } } diff --git a/inst/extdata/OBIGT/organic_aq.csv b/inst/extdata/OBIGT/organic_aq.csv index 32d6c44..378f71b 100644 --- a/inst/extdata/OBIGT/organic_aq.csv +++ b/inst/extdata/OBIGT/organic_aq.csv @@ -43,14 +43,6 @@ butanone,2-butanone,C4H8O,aq,SH90,NA,1987-09-02,HKF,cal,-36730,-67880,50.3,80.4, 2-hexanone,NA,C6H12O,aq,SH90,NA,1987-09-02,HKF,cal,-32480,-79220,63.4,122.8,113.7,17.1141,26.0886,12.4806,-3.8574,108.456,4.2473,-0.6201,0 2-heptanone,NA,C7H14O,aq,SH90,NA,1987-09-02,HKF,cal,-30430,-84890,70.1,144,129.5,19.2419,30.3392,12.8366,-4.0331,125.8091,5.6804,-0.7216,0 2-octanone,NA,C8H16O,aq,SH90,NA,1987-09-02,HKF,cal,-28380,-90560,76.8,165.2,145.3,21.3697,34.596,13.1769,-4.2091,143.162,7.1135,-0.8231,0 -methanamine,NA,CH3NH2,aq,SH90,NA,1987-09-04,HKF,cal,5040,-16320,30.5,37,41.88,7.4547,6.7824,10.8884,-3.0593,39.0324,-1.5527,-0.1219,0 -ethanamine,NA,C2H5NH2,aq,SH90,NA,1987-10-01,HKF,cal,6300,-23830,33.6,56.8,58.61,9.7281,11.3257,11.2651,-3.2471,55.6799,-0.2142,-0.1688,0 -propanamine,NA,C3H7NH2,aq,SH90,NA,1987-09-04,HKF,cal,7010,-30680,40.8,78,74.15,11.8178,15.5013,11.6113,-3.4197,72.9633,1.2188,-0.2779,0 -butanamine,NA,C4H9NH2,aq,SH90,NA,1987-09-04,HKF,cal,9410,-36110,47.2,101,89.8,13.9266,19.7205,11.9476,-3.5941,91.9109,2.7736,-0.3748,0 -pentanamine,NA,C5H11NH2,aq,SH90,NA,1987-10-01,HKF,cal,12800,-40650,53.5,123,105.7,16.0701,24.0048,12.301,-3.7713,110.0099,4.2608,-0.4702,0 -hexanamine,NA,C6H13NH2,aq,SH90,NA,1987-09-04,HKF,cal,14860,-46320,60.2,144,121.6,18.2115,28.2822,12.6611,-3.9481,127.1903,5.6804,-0.5717,0 -heptanamine,NA,C7H15NH2,aq,SH90,NA,1987-09-04,HKF,cal,16910,-51990,66.9,162.8,137.6,20.3667,32.5921,13.0098,-4.1263,142.4729,6.9513,-0.6731,0 -octanamine,NA,C8H17NH2,aq,SH90,NA,1987-09-04,HKF,cal,18960,-57660,73.6,184,153.2,22.4671,36.7896,13.3574,-4.2998,159.8259,8.3844,-0.7746,0 "a-aminobutyric acid",NA,C4H9NO2,aq,SH90,NA,1987-09-04,HKF,cal,-87120,-138180,46.7,53.1,76.5,12.1092,16.0862,11.6529,-3.4439,50.6605,-0.4643,-0.3672,0 ethylacetate,NA,CH3COOCH2CH3,aq,Sho93,NA,1993-03-18,HKF,cal,-79300,-116840,53.4,94.8,88.8,13.8375,24.6396,-1.0033,-3.7975,83.6983,4.4052,-0.2334,0 acetamide,NA,CH3CONH2,aq,Sho93,NA,2019-05-29,HKF,cal,-50860,-77290,39.5,38.2,55.824,9.2939,14.3387,1.3439,-3.3717,37.6126,-1.1867,-0.3255,0 @@ -1000,8 +992,6 @@ Tl(Gly),NA,Tl(C2H4NO2),aq,AKAE19,OBIGT.7,2019-02-07,HKF,cal,-85880,-108155,77.77 Tl(Gly)2-,NA,Tl(C2H4NO2)2-,aq,AKAE19,OBIGT.7,2019-02-07,HKF,cal,-163340,-213992,135.35,126.62,138.12,19.4219,39.6567,-11.4888,-4.4183,75.187,8.8142,-3.67922,-1 Cu(Gly),NA,Cu(C2H4NO2),aq,AKAE19,OBIGT.6,2019-02-07,HKF,cal,-71750,-99741,51.18,78.52,45.73,7.7607,11.1745,0.7399,-3.2409,51.4752,9.8329,-0.77502,0 Cu(Gly)2-,NA,Cu(C2H4NO2)2-,aq,AKAE19,OBIGT.6,2019-02-07,HKF,cal,-153810,-212638,100.51,213.6,105.59,15.1494,29.2213,-7.0084,-3.9869,127.8561,28.0663,-3.15165,-1 -dimethylamine,NA,C2H7N,aq,LA19,ST97.1,2019-05-30,HKF,J,58300,-69800,135,260.38,58.73,5.863,130.87,353.87,-94.038,183.96,12.779,-4.6548,0 -trimethylamine,NA,C3H9N,aq,LA19,NA,2019-05-30,HKF,J,91500,-74100,146,355,76,62.91,46.1,74.53,-27.97,318.3,14.95,-0.6904,0 resorcinol,NA,C6H6O2,aq,LA19,NA,2019-05-30,HKF,J,-236100,-355100,232.2,253.8,89.8,58.76,125.3,-55.96,-16.8,264.6,-5.913,-0.1414,0 phloroglucinol,NA,C6H6O3,aq,LA19,NA,2019-05-30,HKF,J,-421100,-558200,274.1,193.1,93.33,61.16,151,-108.6,-17.87,245.7,-21.74,0.9125,0 "cyclohexane carboxylate",NA,C7H11O2-,aq,LA19,NA,2019-05-30,HKF,J,-299800,-562900,146.8,292.7,110.1,170.96,12.91,-471.5,8.765,328,5.707,5.142,-1 @@ -1057,3 +1047,58 @@ tyrosinium,Tyr+,C9H12NO3+,aq,Kit15,NA,2023-09-07,HKF,cal,-94580,-157400,69.88,10 tyrosinate-2,Tyr-2,C9H9NO3-2,aq,Kit15,NA,2023-09-07,HKF,cal,-64820,-136740,39.35,15.3,101.6,24.63,12.97,20.83,-10.93,91.4,-21.73,3.48,-2 valinium,Val+,C5H12NO2+,aq,Kit15,NA,2023-09-07,HKF,cal,-88450,-146590,55.57,103.5,100.4,27.2,-2.96,-1.29,-3.35,102.5,0.87,0.08,1 valinate,Val-,C5H10NO2-,aq,Kit15,NA,2023-09-07,HKF,cal,-72070,-138360,28.23,54.8,88.8,20.38,8.07,18.6,-8,76.8,-6.27,0.79,-1 +methylamine,NA,CH5N,aq,RSS+24,NA,2024-04-17,HKF,J,21160,-68270,128.3,155,41.88,35.2091,24.8828,26.0633,-12.9146,125.5616,11.8943,-0.5738,0 +methylaminium,NA,CH6N+,aq,RSS+24,NA,2024-04-17,HKF,J,-39590,-123500,146.8,122,36.28,35.8606,16.2204,28.3764,-12.2979,97.5841,12.1546,0.0309,1 +dimethylamine,NA,C2H7N,aq,RSS+24,NA,2024-04-17,HKF,J,58410,-71600,128.6,260.4,58.73,49.2533,35.2109,45.1814,-20.3738,228.6815,12.8463,-0.6093,0 +dimethylaminium,NA,C2H8N+,aq,RSS+24,NA,2024-04-17,HKF,J,-3500,-122000,167.2,183.4,55.59,51.3762,30.9919,16.065,-12.9085,130.7419,24.6519,-0.2529,1 +trimethylamine,NA,C3H9N,aq,RSS+24,NA,2024-04-17,HKF,J,93610,-76420,130.8,360,78.43,65.4364,48.6966,66.7578,-29.4601,319.2623,16.6223,-0.7581,0 +trimethylaminium,NA,C3H10N+,aq,RSS+24,NA,2024-04-17,HKF,J,37800,-113000,195.3,216,72.43,64.7761,43.7491,6.2756,-13.4359,145.9055,31.3024,-0.7064,1 +ethylamine,NA,C2H7N,aq,RSS+24,NA,2024-04-17,HKF,J,24990,-102100,138.4,232.42,58.61,49.2456,34.8972,45.0715,-20.3276,202.4482,12.1181,-0.5821,0 +ethylaminium,NA,C2H8N+,aq,RSS+24,NA,2024-04-17,HKF,J,-36020,-159500,150.5,201.46,53.21,49.5862,29.2877,16.3257,-12.8381,143.6848,28.3397,-0.0198,1 +diethylamine,NA,C4H11N,aq,RSS+24,NA,2024-04-17,HKF,J,63010,-136600,168,465.39,91.68,76.7289,55.3753,83.5386,-35.213,431.8182,13.6349,-0.6392,0 +diethylaminium,NA,C4H12N+,aq,RSS+24,NA,2024-04-17,HKF,J,170,-189900,200,390.39,88.88,78.1057,56.4394,-5.3644,-13.9605,247.4973,66.8266,-0.7732,1 +triethylamine,NA,C6H15N,aq,RSS+24,NA,2024-04-17,HKF,J,112570,-162900,186.4,609,120.9,100.2133,75.5475,121.1657,-49.3113,560.9575,17.3185,-1.3996,0 +triethylaminium,NA,C6H16N+,aq,RSS+24,NA,2024-04-17,HKF,J,51400,-206100,246.7,457.2,120.8,103.6098,80.7203,-24.6126,-14.9643,280.2045,80.4349,-1.4752,1 +propylamine,NA,C3H9N,aq,RSS+24,NA,2024-04-17,HKF,J,31810,-126000,171.8,326.4,74.15,62.2425,44.3066,62.872,-27.2508,295.4977,12.491,-0.5959,0 +propylaminium,NA,C3H10N+,aq,RSS+24,NA,2024-04-17,HKF,J,-28480,-183900,179.8,294.6,69.45,62.5094,41.5911,7.0286,-13.3467,194.6754,47.4743,-0.4621,1 +dipropylamine,NA,C6H15N,aq,RSS+24,NA,2024-04-17,HKF,J,78070,-188700,215.6,652,123.06,102.5838,75.389,121.6295,-49.7511,614.789,15.1552,-0.6986,0 +dipropylaminium,NA,C6H16N+,aq,RSS+24,NA,2024-04-17,HKF,J,15280,-243800,241.4,577.2,120.86,103.7074,80.8132,-25.1176,-14.9682,351.2591,104.8789,-1.396,1 +tripropylamine,NA,C9H21N,aq,RSS+24,NA,2024-04-17,HKF,J,133060,-239900,268.7,888.91,168.3,141.484,116.7781,-77.2636,-16.4549,522.4594,168.3744,-2.6466,0 +tripropylaminium,NA,C9H22N+,aq,RSS+24,NA,2024-04-17,HKF,J,72250,-283800,325.4,736.91,167.78,141.3889,116.6876,-52.3145,-16.4512,433.1724,137.412,-2.669,1 +butylamine,NA,C4H11N,aq,RSS+24,NA,2024-04-17,HKF,J,39460,-151000,198.7,422.6,89.8,75.3091,53.8404,80.981,-34.2705,390.8771,12.8498,-0.6094,0 +butylaminium,NA,C4H12N+,aq,RSS+24,NA,2024-04-17,HKF,J,-21280,-209500,206.2,413.4,85.5,75.3034,53.7714,-2.3667,-13.8502,259.8919,71.4233,-0.8637,1 +dibutylamine,NA,C8H19N,aq,RSS+24,NA,2024-04-17,HKF,J,97630,-235700,265.2,846.98,155.4,129.0434,96.4991,162.3664,-65.1189,806.2203,16.6294,-0.7584,0 +dibutylaminium,NA,C8H20N+,aq,RSS+24,NA,2024-04-17,HKF,J,33300,-292900,289.1,771.98,152.9,129.2965,105.1751,-44.3355,-15.9753,458.7782,144.5546,-2.1183,1 +tributylamine,NA,C12H27N,aq,RSS+24,NA,2024-04-17,HKF,J,159980,-310100,352.2,1181.4,215.7,179.2198,152.704,-104.556,-17.9401,682.2546,227.9489,-3.9107,0 +tributylaminium,NA,C12H28N+,aq,RSS+24,NA,2024-04-17,HKF,J,98530,-353600,412.4,1029.4,215.6,179.0919,152.5823,-79.2975,-17.9351,592.4793,196.9865,-3.9863,1 +pentylamine,NA,C5H13N,aq,RSS+24,NA,2024-04-17,HKF,J,49420,-172800,228.6,514.6,105.7,88.4797,63.7988,99.8176,-41.5162,481.2337,13.5603,-0.6364,0 +pentylaminium,NA,C5H14N+,aq,RSS+24,NA,2024-04-17,HKF,J,-11320,-231300,236.1,482.8,101.4,87.9436,65.8055,-11.3525,-14.3477,296.6807,85.6561,-1.3168,1 +dipentylamine,NA,C10H23N,aq,RSS+24,NA,2024-04-17,HKF,J,114170,-279900,334.3,1006.8,186.33,155.5218,130.1426,-84.6633,-17.0074,582.435,192.3892,-3.6397,0 +dipentylaminium,NA,C10H24N+,aq,RSS+24,NA,2024-04-17,HKF,J,50830,-335100,361.6,931.8,183.87,153.7838,128.488,-60.5807,-16.939,542.3621,177.1117,-3.2169,1 +tripentylamine,NA,C15H33N,aq,RSS+24,NA,2024-04-17,HKF,J,187110,-377000,446.1,1421.1,263.1,216.8582,188.5373,-130.93,-19.4215,809.705,276.7846,-5.3326,0 +tripentylaminium,NA,C15H34N+,aq,RSS+24,NA,2024-04-17,HKF,J,125660,-420500,506.3,1269.1,263,216.7303,188.4155,-105.672,-19.4164,719.9298,245.8222,-5.4082,1 +hexylamine,NA,C6H15N,aq,RSS+24,NA,2024-04-17,HKF,J,58850,-197300,251.2,602.5,121.6,101.7309,73.5475,118.5386,-48.7319,568.5725,13.7805,-0.6448,0 +hexylaminium,NA,C6H16N+,aq,RSS+24,NA,2024-04-17,HKF,J,-1790,-255200,260.4,575.7,117.3,100.6368,77.8899,-20.838,-14.8473,347.745,104.5767,-1.6841,1 +dihexylamine,NA,C12H27N,aq,RSS+24,NA,2024-04-17,HKF,J,133140,-328800,379.5,1192.6,217.93,180.7768,154.1863,-103.781,-18.0014,685.0248,230.2305,-4.324,0 +dihexylaminium,NA,C12H28N+,aq,RSS+24,NA,2024-04-17,HKF,J,69800,-384000,406.8,1117.6,215.47,179.0388,152.5317,-79.698,-17.933,644.9519,214.953,-3.9012,1 +trihexylamine,NA,C18H39N,aq,RSS+24,NA,2024-04-17,HKF,J,215640,-450300,513.8,1699.8,310.5,254.7407,224.6029,-159.6063,-20.9124,963.5898,333.5465,-6.359,0 +trihexylaminium,NA,C18H40N+,aq,RSS+24,NA,2024-04-17,HKF,J,154160,-493800,574.1,1547.8,310.4,254.6127,224.4811,-134.3476,-20.9074,873.8145,302.5841,-6.4346,1 +heptylamine,NA,C7H17N,aq,RSS+24,NA,2024-04-17,HKF,J,67470,-220500,280.9,684.7,137.6,116.4238,92.9198,-53.7436,-15.4686,401.0852,126.7782,-2.8316,0 +heptylaminium,NA,C7H18N+,aq,RSS+24,NA,2024-04-17,HKF,J,6830,-278400,290.1,664.4,133.2,113.2791,89.9259,-29.8427,-15.3449,395.5989,122.6451,-2.134,1 +diheptylamine,NA,C14H31N,aq,RSS+24,NA,2024-04-17,HKF,J,150380,-375200,438.9,1370,249.53,205.8988,178.1035,-121.6437,-18.9901,780.7326,266.3672,-5.2237,0 +diheptylaminium,NA,C14H32N+,aq,RSS+24,NA,2024-04-17,HKF,J,87040,-430400,466.2,1295,247.07,204.1608,176.4489,-97.5611,-18.9217,740.6597,251.0897,-4.8009,1 +triheptylamine,NA,C21H45N,aq,RSS+24,NA,2024-04-17,HKF,J,241370,-520000,603,1965.9,357.9,292.4236,260.4786,-186.401,-22.3955,1107.1515,387.7515,-7.7087,0 +triheptylaminium,NA,C21H46N+,aq,RSS+24,NA,2024-04-17,HKF,J,179920,-563500,663.2,1813.9,357.8,292.2957,260.3568,-161.1423,-22.3905,1017.3762,356.7891,-7.7842,1 +octylamine,NA,C8H19N,aq,RSS+24,NA,2024-04-17,HKF,J,76410,-247500,296.8,773.4,153.24,128.9839,104.8774,-63.7755,-15.963,450.8588,144.8465,-3.0724,0 +octylaminium,NA,C8H20N+,aq,RSS+24,NA,2024-04-17,HKF,J,15760,-305400,306,753.1,148.3,125.4003,101.4658,-39.4797,-15.8219,445.3725,140.7135,-2.3748,1 +dioctylamine,NA,C16H35N,aq,RSS+24,NA,2024-04-17,HKF,J,168150,-429300,470.7,1547.4,281.13,231.2789,202.2663,-141.9414,-19.989,880.2798,302.5039,-5.7053,0 +dioctylaminium,NA,C16H36N+,aq,RSS+24,NA,2024-04-17,HKF,J,104810,-484500,498,1472.4,278.67,229.5409,200.6117,-117.8588,-19.9206,840.2069,287.2264,-5.2825,1 +trioctylamine,NA,C24H51N,aq,RSS+24,NA,2024-04-17,HKF,J,268170,-601000,650.7,2232,405.3,330.4938,296.7229,-216.8474,-23.8939,1256.4723,441.9566,-8.431,0 +trioctylaminium,NA,C24H52N+,aq,RSS+24,NA,2024-04-17,HKF,J,206620,-644600,710.9,2080,405.2,330.3659,296.6011,-191.5887,-23.8888,1166.697,410.9942,-8.5066,1 +benzylamine,NA,C7H9N,aq,RSS+24,NA,2024-04-17,HKF,J,176600,24400,213.5526,375,104.7,90.3198,68.0677,-35.631,-14.4413,228.9432,63.6907,-1.8115,0 +benzylaminium,NA,C7H10N+,aq,RSS+24,NA,2024-04-17,HKF,J,122920,-30900,208.1134,354.71,98.91,86.1823,64.1287,-12.0036,-14.2784,225.4908,59.5577,-0.8923,1 +dibenzylamine,NA,C14H15N,aq,RSS+24,NA,2024-04-17,HKF,J,371660,117600,304.1482,675.11,184.97,154.6983,129.3586,-86.325,-16.975,392.2302,124.8231,-3.1835,0 +dibenzylaminium,NA,C14H16N+,aq,RSS+24,NA,2024-04-17,HKF,J,323070,70200,308.1482,643.56,179.69,150.887,125.7301,-62.2382,-16.825,380.8664,118.3964,-2.4072,1 +tribenzylamine,NA,C21H21N,aq,RSS+24,NA,2024-04-17,HKF,J,564890,210800,400.8728,975.22,265.24,219.0195,190.5949,-136.4786,-19.5065,554.6651,185.9555,-4.6483,0 +tribenzylaminium,NA,C21H22N+,aq,RSS+24,NA,2024-04-17,HKF,J,537050,160300,324.8728,932.41,260.47,216.3705,188.0729,-119.8176,-19.4023,547.825,177.2352,-2.6605,1 +"benzyl alcohol",NA,C7H8O,aq,RSS+24,NA,2024-04-17,HKF,J,-19570,-154000,214.6,402.1,101.36,78.4078,77.9205,113.8881,-44.5309,293.8163,42.7133,-2.3384,0 diff --git a/inst/extdata/OBIGT/refs.csv b/inst/extdata/OBIGT/refs.csv index 9cc78da..c94fa88 100644 --- a/inst/extdata/OBIGT/refs.csv +++ b/inst/extdata/OBIGT/refs.csv @@ -94,7 +94,6 @@ SSB97.1,"E. L. Shock, D. C. Sassani and H. Betz",1997,"Geochim. Cosmochim. Acta TSD97,"Y. Tardy, R. Schaul, J. Duplay",1997,"C. R. Acad. Sci. Paris 324, 969-976","humic acid, microflora, and plants",https://doi.org/10.1016/S1251-8050(97)83981-X TZA97,"B. R. Tagirov, A. V. Zotov and N. N. Akinfiev",2007,"Geochim. Cosmochim. Acta 61, 4267-4280","aqueous HCl",https://doi.org/10.1016/S0016-7037(97)00274-3 ST97,"D. Shvedov and P. R. Tremaine",1997,"J. Solution Chem. 26, 1113-1143","dimethylammonium chloride HKF parameters",https://doi.org/10.1023/A:1022977006327 -ST97.1,"D. Shvedov and P. R. Tremaine",1997,"J. Solution Chem. 26, 1113-1143","dimethylamine HKF parameters",https://doi.org/10.1023/A:1022977006327 proton,OBIGT,1997,"Hydrogen-ion convention","""The conventional standard molal properties of the hydrogen ion are zero at any pressure and temperature"" [@JOH92]",https://chnosz.net HOKR98,"H. C. Helgeson, C. E. Owens et al.",1998,"Geochim. Cosmochim. Acta 62, 985-1081","organic molecules and groups",https://doi.org/10.1016/S0016-7037(97)00219-6 HOKR98.1,"H. C. Helgeson, C. E. Owens et al.",1998,"Geochim. Cosmochim. Acta 62, 985-1081","amino acids",https://doi.org/10.1016/S0016-7037(97)00219-6 @@ -290,4 +289,5 @@ WV22,"A. E. Williams-Jones and O. V. Vasyukova",2022,"Econ. Geol. 117, 513-528", HDR+24,"B. P. von der Heyden et al.",2024,"Can. J. Mineral. Petrol. 62, 77-93","carrollite",https://doi.org/10.3749/2300028 NEA20,"Grenthe et al.",2020,"Second Update on the Chemical Thermodynamics of Uranium, Neptunium, Plutonium, Americium and Technetium","rutherfordine, beta-UO2(OH)2, and Na2U2O7",https://doi.org/10.1787/bf86a907-en NEA20.1,"Grenthe et al.",2020,"Second Update on the Chemical Thermodynamics of Uranium, Neptunium, Plutonium, Americium and Technetium","UO3",https://doi.org/10.1787/bf86a907-en -MBA+24,"A. Migdisov, E. Bastrakov et al.",2024,"Geochim. Cosmochim. Acta 62","uranyl-carbonate, -chloride, -sulfate, and -hydroxide complexes",https://doi.org/10.1016/j.gca.2024.04.023 +MBA+24,"A. Migdisov, E. Bastrakov et al.",2024,"Geochim. Cosmochim. Acta","uranyl-carbonate, -chloride, -sulfate, and -hydroxide complexes",https://doi.org/10.1016/j.gca.2024.04.023 +RSS+24,"K. Robinson et al.",2024,"Geochim. Cosmochim. Acta 372, 62-80","alkylamines, benzylamines, and aminiums",https://doi.org/10.1016/j.gca.2024.03.013 diff --git a/inst/extdata/adds/OBIGT_check.csv b/inst/extdata/adds/OBIGT_check.csv index d521203..34073c7 100644 --- a/inst/extdata/adds/OBIGT_check.csv +++ b/inst/extdata/adds/OBIGT_check.csv @@ -258,7 +258,6 @@ "OBIGT","diglycine-","aq","cal",-49.22,,565 "OBIGT","triglycine+","aq","cal",,1.75, "OBIGT","triglycine-","aq","cal",,1.78, -"OBIGT","dimethylamine","aq","J",-8.05,, "OBIGT","oleate","aq","J",,,39179 "OBIGT","palmitoleate","aq","J",,,-242150 "OBIGT","heptose","aq","J",,,-75027 @@ -273,6 +272,34 @@ "OBIGT","threonate","aq","cal",1.97,, "OBIGT","tryptophanate","aq","cal",,,2998 "OBIGT","valinate","aq","cal",2.06,, +"OBIGT","methylaminium","aq","J",,3.1, +"OBIGT","dimethylaminium","aq","J",,3.08, +"OBIGT","trimethylaminium","aq","J",,3.17, +"OBIGT","ethylaminium","aq","J",,2.94, +"OBIGT","diethylaminium","aq","J",,3.02, +"OBIGT","triethylaminium","aq","J",,3.11, +"OBIGT","propylaminium","aq","J",,3.04, +"OBIGT","dipropylaminium","aq","J",,3.06, +"OBIGT","tripropylaminium","aq","J",,3.77, +"OBIGT","butylaminium","aq","J",,3.12, +"OBIGT","dibutylamine","aq","J",,-1.3, +"OBIGT","dibutylaminium","aq","J",,3.16, +"OBIGT","tributylaminium","aq","J",,3.67, +"OBIGT","pentylaminium","aq","J",,3.24, +"OBIGT","dipentylaminium","aq","J",,3.53, +"OBIGT","tripentylaminium","aq","J",,4.05, +"OBIGT","hexylaminium","aq","J",,3.29, +"OBIGT","dihexylaminium","aq","J",,3.61, +"OBIGT","trihexylaminium","aq","J",,4.18, +"OBIGT","heptylaminium","aq","J",,3.4, +"OBIGT","diheptylaminium","aq","J",,3.84, +"OBIGT","triheptylaminium","aq","J",,4.52, +"OBIGT","octylaminium","aq","J",,3.39, +"OBIGT","dioctylaminium","aq","J",,3.79, +"OBIGT","trioctylaminium","aq","J",,4.44, +"OBIGT","benzylaminium","aq","J",,2.98, +"OBIGT","dibenzylaminium","aq","J",,3.04, +"OBIGT","tribenzylaminium","aq","J",,2.26, "OBIGT","hydromagnesite","cr","cal",,,-2569 "OBIGT","jarosite","cr","cal",,,20697 "OBIGT","natrojarosite","cr","cal",,,17554 diff --git a/inst/extdata/thermo/stoich.csv.xz b/inst/extdata/thermo/stoich.csv.xz index b6e963c..bd3ac5a 100644 Binary files a/inst/extdata/thermo/stoich.csv.xz and b/inst/extdata/thermo/stoich.csv.xz differ diff --git a/vignettes/OBIGT.bib b/vignettes/OBIGT.bib index 0024836..000f85a 100644 --- a/vignettes/OBIGT.bib +++ b/vignettes/OBIGT.bib @@ -1799,6 +1799,18 @@ @Article{HDR+24 doi = {10.3749/2300028}, } + + +@Article{RSS+24, + author = {Kirtland J. Robinson and Jeffrey S. Seewald and Sean P. Sylva and Kristopher M. Fecteau and Everett L. Shock}, + journal = {Geochimica et Cosmochimica Acta}, + title = {Thermodynamic property estimations for aqueous primary, secondary, and tertiary alkylamines, benzylamines, and their corresponding aminiums across temperature and pressure are validated by measurements from experiments}, + year = {2024}, + pages = {62--80}, + volume = {372}, + doi = {10.1016/j.gca.2024.03.013}, +} + @Article{MBA+24, author = {A. Migdisov and E. Bastrakov and C. Alcorn and M. Reece and H. Boukhalfa and F. A. Caporuscio and C. Jove-Colon}, journal = {Geochimica et Cosmochimica Acta},