R/func_molecule_dictionary.R
In willdrysdale/wsdmiscr: wsdmiscr
Defines functions
molecule_dictionary
Documented in
molecule_dictionary
#' Molecule Dictionary
#'
#' List of molecules with information about them stored in a query-able fashion
#' mw for molecular weight
#' mw_unit returns the until of the molecular weight
#' parse_str string that can be passsed to parse(text = ) for correct formatting
#' name full name of the molecule
#' comment any commments about the entry
#' ... additional queryable items listed in comment
#'
#' @param none
#'
#' @return list containg the dictionary
#'
#' @export
#'
#' @author W S. Drysdale
molecule_dictionary = function(){
molecules = list(
molecules = "",
structure = c("mw - numeric molecular weight",
"mw_unit - unit of moecular weight",
"parse_str - string for parse(text = )",
"name - written name of molecule",
"comment - notes about entry",
"c_num - carbon number, NA if undefined",
"func_grp - functional group, NA if undefined",
"oh_rate_const - OH rate constant, NA if undefined",
"oh_rate_const_unit - OH rate constant unit, NA if undefined",
"... - properties specifically for this species describe in comment"),
no = list(
mw = 30.0061,
mw_unit = "g mol-1",
parse_str = "NO",
name = "Nitric Oxide",
comment = NULL,
c_num = "",
func_grp = "",
oh_rate_const = "",
oh_rate_const_unit = ""
),
no2 = list(
mw = 46.0055,
mw_unit = "g mol-1",
parse_str = "NO[2]",
name = "Nitrogen Dioxide",
comment = NULL,
c_num = "",
func_grp = "",
oh_rate_const = "",
oh_rate_const_unit = ""
),
o3 = list(
mw = 47.9982,
mw_unit = "g mol-1",
parse_str = "O[3]",
name = "Ozone",
comment = NULL,
c_num = "",
func_grp = "",
oh_rate_const = "",
oh_rate_const_unit = ""
),
nox = list(
mw = 39.00215,
mw_unit = "g mol-1",
parse_str = "NO[x]",
name = "Oxides of Nitrogen",
comment = "Molecular Weight given as average of NO and NO2",
c_num = "",
func_grp = "",
oh_rate_const = "",
oh_rate_const_unit = ""
),
so2 = list(
mw = 64.0638,
mw_unit = "g mol-1",
parse_str = "SO[2]",
name = "Sulphur Dioxide",
comment = "name2 includes American spelling",
name2 = "Sulfur Dioxide",
c_num = "",
func_grp = "",
oh_rate_const = "",
oh_rate_const_unit = ""
),
co = list(
mw = 28.0101,
mw_unit = "g mol-1",
parse_str = "CO",
name = "Carbon Monoxide",
comment = NULL,
c_num = "",
func_grp = "",
oh_rate_const = "",
oh_rate_const_unit = ""
),
ch4 = list(
mw = 16.0425,
mw_unit = "g mol-1",
parse_str = "CH[4]",
name = "Methane",
comment = NULL,
c_num = "",
func_grp = "",
oh_rate_const = "",
oh_rate_const_unit = ""
),
nh4 = list(
mw = 18.0385,
mw_unit = "g mol-1",
parse_str = "NH[4]",
name = "Ammonia",
comment = NULL,
c_num = "",
func_grp = "",
oh_rate_const = "",
oh_rate_const_unit = ""
),
hono = list(
mw = 47.01344,
mw_unit = "g mol-1",
parse_str = "HONO",
name = "Nitrous Acid",
comment = NULL,
c_num = "",
func_grp = "",
oh_rate_const = "",
oh_rate_const_unit = ""
),
methane = list(
mw = 16.04,
mw_unit = 'g mol-1',
parse_str = "Methane",
name = 'Methane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '1',
func_grp = 'alkane',
oh_rate_const = '6.4e-15',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
ethane = list(
mw = 30.069,
mw_unit = 'g mol-1',
parse_str = "Ethane",
name = 'Ethane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '2',
func_grp = 'alkane',
oh_rate_const = '2.48e-13',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
propane = list(
mw = 44.1,
mw_unit = 'g mol-1',
parse_str = "Propane",
name = 'Propane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '3',
func_grp = 'alkane',
oh_rate_const = '1.09e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
isobutane = list(
mw = 58.12,
mw_unit = 'g mol-1',
parse_str = "italic(iso)-Butane",
name = 'iso_Butane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '4',
func_grp = 'alkane',
oh_rate_const = '2.12e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
nbutane = list(
mw = 58.12,
mw_unit = 'g mol-1',
parse_str = "n-Butane",
name = 'n_Butane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '4',
func_grp = 'alkane',
oh_rate_const = '2.36e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
cyclopentane = list(
mw = 70.14,
mw_unit = 'g mol-1',
parse_str = "Cyclopentane",
name = 'Cyclopentane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '5',
func_grp = 'alkane',
oh_rate_const = '4.97e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
isopentane = list(
mw = 72.15,
mw_unit = 'g mol-1',
parse_str = "italic(iso)-Pentane",
name = 'iso_Pentane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '5',
func_grp = 'alkane',
oh_rate_const = '3.6e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
npentane = list(
mw = 72.15,
mw_unit = 'g mol-1',
parse_str = "n-pentane",
name = 'n_pentane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '5',
func_grp = 'alkane',
oh_rate_const = '3.8e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
x23methylpentane = list(
mw = 86.18,
mw_unit = 'g mol-1',
parse_str = "2+3-methyl-Pentane",
name = '2+3_Methyl_Pentane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '5',
func_grp = 'alkane',
oh_rate_const = '5.2e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
nhexane = list(
mw = 86.18,
mw_unit = 'g mol-1',
parse_str = "n-Hexane",
name = 'n_Hexane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '6',
func_grp = 'alkane',
oh_rate_const = '5.2e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c6group = list(
mw = 86.18,
mw_unit = 'g mol-1',
parse_str = "C[6]-group",
name = 'C6_group',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '6',
func_grp = 'alkane',
oh_rate_const = '5.2e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
nheptane = list(
mw = 100.21,
mw_unit = 'g mol-1',
parse_str = "italic(n)-Heptane",
name = 'n_Heptane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '7',
func_grp = 'alkane',
oh_rate_const = '6.76e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c7group = list(
mw = 100.21,
mw_unit = 'g mol-1',
parse_str = "C[7]-group",
name = 'C7_group',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '7',
func_grp = 'alkane',
oh_rate_const = '6.76e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
x224tmp = list(
mw = 114.23,
mw_unit = 'g mol-1',
parse_str = expression("2"*","*"2"*","*"4-trimethyl-Pentane"),
name = '2,2,4_Trimethyl_Pentane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '8',
func_grp = 'alkane',
oh_rate_const = '3.34e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
noctane = list(
mw = 114.23,
mw_unit = 'g mol-1',
parse_str = "italic(n)-Octane",
name = 'n_Octane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '8',
func_grp = 'alkane',
oh_rate_const = '8.11e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c8group = list(
mw = 114.23,
mw_unit = 'g mol-1',
parse_str = "C[8]-group",
name = 'C8_group',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '8',
func_grp = 'alkane',
oh_rate_const = '8.11e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
nnonane = list(
mw = 128.26,
mw_unit = 'g mol-1',
parse_str = "italic(n)-Nonane",
name = 'n_Nonane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '9',
func_grp = 'alkane',
oh_rate_const = '9.7e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c9group = list(
mw = 128.26,
mw_unit = 'g mol-1',
parse_str = "C[9]-group",
name = 'C9_group',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '9',
func_grp = 'alkane',
oh_rate_const = '9.7e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
ndecane = list(
mw = 142.29,
mw_unit = 'g mol-1',
parse_str = "italic(n)-Decane",
name = 'n_Decane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '10',
func_grp = 'alkane',
oh_rate_const = '1.1e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c10group = list(
mw = 142.29,
mw_unit = 'g mol-1',
parse_str = "C[10]-group",
name = 'C10_group',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '10',
func_grp = 'alkane',
oh_rate_const = '1.1e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
nundecane = list(
mw = 156.31,
mw_unit = 'g mol-1',
parse_str = "italic(n)-Undecane",
name = 'n_Undecane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '11',
func_grp = 'alkane',
oh_rate_const = '1.23e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c11group = list(
mw = 156.31,
mw_unit = 'g mol-1',
parse_str = "C[11]-group",
name = 'C11_group',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '11',
func_grp = 'alkane',
oh_rate_const = '1.23e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
ndodecane = list(
mw = 170.34,
mw_unit = 'g mol-1',
parse_str = "italic(n)-Dodecane",
name = 'n_Dodecane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '12',
func_grp = 'alkane',
oh_rate_const = '1.32e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c12group = list(
mw = 170.34,
mw_unit = 'g mol-1',
parse_str = "C[12]-group",
name = 'C12_group',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '12',
func_grp = 'alkane',
oh_rate_const = '1.32e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
ntridecane = list(
mw = 184.37,
mw_unit = 'g mol-1',
parse_str = "italic(n)-Tridecane",
name = 'n_Tridecane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '13',
func_grp = 'alkane',
oh_rate_const = '1.51e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c13group = list(
mw = 184.37,
mw_unit = 'g mol-1',
parse_str = "C[13]-group",
name = 'C13_group',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '13',
func_grp = 'alkane',
oh_rate_const = '1.51e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
ntetradecane = list(
mw = 198.39,
mw_unit = 'g mol-1',
parse_str = "italic(n)-Tetradecane",
name = 'n_Tetradecane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '14',
func_grp = 'alkane',
oh_rate_const = '1.79e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c14group = list(
mw = 198.39,
mw_unit = 'g mol-1',
parse_str = "C[14]-group",
name = 'C14_group',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '14',
func_grp = 'alkane',
oh_rate_const = '1.79e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
npentadecane = list(
mw = 212.42,
mw_unit = 'g mol-1',
parse_str = "italic(n)-Pentadecane",
name = 'n_Pentadecane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '15',
func_grp = 'alkane',
oh_rate_const = '2.07e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c15group = list(
mw = 212.42,
mw_unit = 'g mol-1',
parse_str = "C[15]-group",
name = 'C15_group',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '15',
func_grp = 'alkane',
oh_rate_const = '2.07e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
nhexadecane = list(
mw = 226.41,
mw_unit = 'g mol-1',
parse_str = "italic(n)-Hexadecane",
name = 'n_Hexadecane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '16',
func_grp = 'alkane',
oh_rate_const = '2.32e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c16group = list(
mw = 226.41,
mw_unit = 'g mol-1',
parse_str = "C[16]-group",
name = 'C16_group',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '16',
func_grp = 'alkane',
oh_rate_const = '2.32e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
nheptadecane = list(
mw = 240.48,
mw_unit = 'g mol-1',
parse_str = "italic(n)-Heptadecane",
name = 'n_Heptadecane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '17',
func_grp = 'alkane',
oh_rate_const = 'NA',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c17group = list(
mw = 240.48,
mw_unit = 'g mol-1',
parse_str = "C[17]-group",
name = 'C17_group',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '17',
func_grp = 'alkane',
oh_rate_const = 'NA',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
noctadecane = list(
mw = 254.5,
mw_unit = 'g mol-1',
parse_str = "italic(n)-Octadecane",
name = 'n_Octadecane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '18',
func_grp = 'alkane',
oh_rate_const = 'NA',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c18group = list(
mw = 254.5,
mw_unit = 'g mol-1',
parse_str = "C[18]-group",
name = 'C18_group',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '18',
func_grp = 'alkane',
oh_rate_const = 'NA',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
nnonadecane = list(
mw = 268.5227,
mw_unit = 'g mol-1',
parse_str = "italic(n)-Nonadecane",
name = 'n_Nonadecane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '19',
func_grp = 'alkane',
oh_rate_const = 'NA',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
ethene = list(
mw = 28.05,
mw_unit = 'g mol-1',
parse_str = "Ethene",
name = 'Ethene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '2',
func_grp = 'alkene',
oh_rate_const = '8.52e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
acetylene = list(
mw = 26.04,
mw_unit = 'g mol-1',
parse_str = "Acetylene",
name = 'Acetylene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '2',
func_grp = 'alkene',
oh_rate_const = '7.05e-13',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
propene = list(
mw = 42.08,
mw_unit = 'g mol-1',
parse_str = "Propene",
name = 'Propene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '3',
func_grp = 'alkene',
oh_rate_const = '2.63e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
propadiene = list(
mw = 40.06,
mw_unit = 'g mol-1',
parse_str = "Propadiene",
name = 'Propadiene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '3',
func_grp = 'alkene',
oh_rate_const = '9.65e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
propyne = list(
mw = 40.06,
mw_unit = 'g mol-1',
parse_str = "Propyne",
name = 'Propyne',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '3',
func_grp = 'alkene',
oh_rate_const = '5.9e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
t2butene = list(
mw = 56.11,
mw_unit = 'g mol-1',
parse_str = "italic(trans)-2-Butene",
name = 'trans_2_Butene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '4',
func_grp = 'alkene',
oh_rate_const = '6.4e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
x1butene = list(
mw = 56.11,
mw_unit = 'g mol-1',
parse_str = "1-Butene",
name = '1_Butene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '4',
func_grp = 'alkene',
oh_rate_const = '3.14e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
isobutene = list(
mw = 56.11,
mw_unit = 'g mol-1',
parse_str = "italic(iso)-Butene",
name = 'iso_butene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '4',
func_grp = 'alkene',
oh_rate_const = '5.14e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c2butene = list(
mw = 56.11,
mw_unit = 'g mol-1',
parse_str = "C[2]-Butene",
name = 'C2_Butene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '4',
func_grp = 'alkene',
oh_rate_const = '5.64e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
x12butadiene = list(
mw = 54.09,
mw_unit = 'g mol-1',
parse_str = expression("1"*","*"2-Butadiene"),
name = '1_2_Butadiene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '4',
func_grp = 'alkene',
oh_rate_const = '2.69e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
x13butadiene = list(
mw = 54.09,
mw_unit = 'g mol-1',
parse_str = expression("1"*","*"3-Butadiene"),
name = '1_3_Butadiene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '4',
func_grp = 'alkene',
oh_rate_const = '6.66e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
t2pentene = list(
mw = 70.14,
mw_unit = 'g mol-1',
parse_str = "italic(trans)-2-Pentene",
name = 'trans_2_Pentene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '5',
func_grp = 'alkene',
oh_rate_const = '6.7e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
x1pentene = list(
mw = 70.14,
mw_unit = 'g mol-1',
parse_str = "1-Pentene",
name = '1_Pentene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '5',
func_grp = 'alkene',
oh_rate_const = '3.14e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
isoprene = list(
mw = 68.12,
mw_unit = 'g mol-1',
parse_str = "Isoprene",
name = 'Isoprene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '6',
func_grp = 'alkene',
oh_rate_const = '1e-10',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
stryene = list(
mw = 104.15,
mw_unit = 'g mol-1',
parse_str = "Styrene",
name = 'Styrene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '8',
func_grp = 'alkene',
oh_rate_const = '5.8e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
apinene = list(
mw = 136.24,
mw_unit = 'g mol-1',
parse_str = paste0(expression(alpha),"-pinene"),
name = 'alpha_Pinene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '10',
func_grp = 'alkene',
oh_rate_const = '5.23e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
limonene = list(
mw = 136.24,
mw_unit = 'g mol-1',
parse_str = "Limonene",
name = 'Limonene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '10',
func_grp = 'alkene',
oh_rate_const = '1.64e-10',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
monoterps = list(
mw = 136.24,
mw_unit = 'g mol-1',
parse_str = "Monoterpenes",
name = 'Monoterpenes',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '10',
func_grp = 'alkene',
oh_rate_const = '5.23e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
benzene = list(
mw = 78.11,
mw_unit = 'g mol-1',
parse_str = "Benzene",
name = 'Benzene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '6',
func_grp = 'aromatic',
oh_rate_const = '1.22e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
toluene = list(
mw = 92.14,
mw_unit = 'g mol-1',
parse_str = "Toluene",
name = 'Toluene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '7',
func_grp = 'aromatic',
oh_rate_const = '5.63e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
ethylbenzene = list(
mw = 106.17,
mw_unit = 'g mol-1',
parse_str = "EthylBenzene",
name = 'EthylBenzene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '8',
func_grp = 'aromatic',
oh_rate_const = '7e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
mpxylene = list(
mw = 106.17,
mw_unit = 'g mol-1',
parse_str = "italic(m)-~and~italic(p)-~Xylene",
name = 'm_p_Xylene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '8',
func_grp = 'aromatic',
oh_rate_const = '1.87e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
oxylene = list(
mw = 106.17,
mw_unit = 'g mol-1',
parse_str = "italic(o)-xylene",
name = 'o_xylene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '8',
func_grp = 'aromatic',
oh_rate_const = '1.36e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
isopropylbenzene = list(
mw = 120.19,
mw_unit = 'g mol-1',
parse_str = "italic(iso)-propyl-Benzene",
name = 'Iso_propyl_benzene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '9',
func_grp = 'aromatic',
oh_rate_const = '6.3e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
propylbenzene = list(
mw = 120.19,
mw_unit = 'g mol-1',
parse_str = "propyl-Benzene",
name = 'propyl_benzene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '9',
func_grp = 'aromatic',
oh_rate_const = '5.8e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
x3ethyltoluene = list(
mw = 120.19,
mw_unit = 'g mol-1',
parse_str = "3-ethyl-Toluene",
name = '3_ethyl_toluene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '9',
func_grp = 'aromatic',
oh_rate_const = '1.86e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
x4ethyltoluene = list(
mw = 120.19,
mw_unit = 'g mol-1',
parse_str = "3-ethyl-Toluene",
name = '3_ ethyl_toluene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '9',
func_grp = 'aromatic',
oh_rate_const = '1.18e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
x135tmb = list(
mw = 120.19,
mw_unit = 'g mol-1',
parse_str = expression("1"*","*"3"*","*"5-trimethyl Benzene"),
name = '1_3_5_trimethyl_Benzene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '9',
func_grp = 'aromatic',
oh_rate_const = '5.67e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
x2ethyltoluene = list(
mw = 120.19,
mw_unit = 'g mol-1',
parse_str = "2_ethyl_Toluene",
name = '2_ethyl_Toluene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '9',
func_grp = 'aromatic',
oh_rate_const = '1.19e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
x124tmb = list(
mw = 120.19,
mw_unit = 'g mol-1',
parse_str = expression("1"*","*"2"*","*"4-trimethyl Benzene"),
name = '1_2_4_trimethyl_Benzene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '9',
func_grp = 'aromatic',
oh_rate_const = '3.25e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
x123tmb = list(
mw = 120.19,
mw_unit = 'g mol-1',
parse_str = expression("1"*","*"2"*","*"5-trimethyl Benzene"),
name = '1_2_3_trimethyl_Benzene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '9',
func_grp = 'aromatic',
oh_rate_const = '3.27e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c4monoarogroup = list(
mw = 134.22,
mw_unit = 'g mol-1',
parse_str = "C[4]-Monoaromatics",
name = 'C4_Monoaromatics',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '10',
func_grp = 'aromatic',
oh_rate_const = '1.12e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
methanol = list(
mw = 32.04,
mw_unit = 'g mol-1',
parse_str = "Methanol",
name = 'Methanol',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '1',
func_grp = 'oxygenated',
oh_rate_const = '9.4e-13',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
acetaldehyde = list(
mw = 44.05,
mw_unit = 'g mol-1',
parse_str = "Acetaldehyde",
name = 'Acetaldehyde',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '2',
func_grp = 'oxygenated',
oh_rate_const = '1.5e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
acetone = list(
mw = 58.08,
mw_unit = 'g mol-1',
parse_str = "Acetone",
name = 'Acetone',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '2',
func_grp = 'oxygenated',
oh_rate_const = '1.7e-13',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
ethanol = list(
mw = 46.07,
mw_unit = 'g mol-1',
parse_str = "Ethanol",
name = 'Ethanol',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '2',
func_grp = 'oxygenated',
oh_rate_const = '3.2e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
propanol = list(
mw = 60.1,
mw_unit = 'g mol-1',
parse_str = "Propanol",
name = 'Propanol',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '3',
func_grp = 'oxygenated',
oh_rate_const = '5.8e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
butanol = list(
mw = 74.12,
mw_unit = 'g mol-1',
parse_str = "Butanol",
name = 'Butanol',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '4',
func_grp = 'oxygenated',
oh_rate_const = '8.5e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
x2hexanone = list(
mw = 100.16,
mw_unit = 'g mol-1',
parse_str = "2-Hexanone",
name = '2_Hexanone',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '6',
func_grp = 'oxygenated',
oh_rate_const = '9.1e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
hexanal = list(
mw = 100.16,
mw_unit = 'g mol-1',
parse_str = "Hexanol",
name = 'Hexanol',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '6',
func_grp = 'oxygenated',
oh_rate_const = '3e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
)
)
molecules$molecules = names(molecules[3:length(molecules)])
return(molecules)
}
willdrysdale/wsdmiscr documentation built on Aug. 26, 2023, 12:31 a.m.
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Defines functions molecule_dictionary
Documented in molecule_dictionary
#' Molecule Dictionary
#'
#' List of molecules with information about them stored in a query-able fashion
#' mw for molecular weight
#' mw_unit returns the until of the molecular weight
#' parse_str string that can be passsed to parse(text = ) for correct formatting
#' name full name of the molecule
#' comment any commments about the entry
#' ... additional queryable items listed in comment
#'
#' @param none
#'
#' @return list containg the dictionary
#'
#' @export
#'
#' @author W S. Drysdale
molecule_dictionary = function(){
molecules = list(
molecules = "",
structure = c("mw - numeric molecular weight",
"mw_unit - unit of moecular weight",
"parse_str - string for parse(text = )",
"name - written name of molecule",
"comment - notes about entry",
"c_num - carbon number, NA if undefined",
"func_grp - functional group, NA if undefined",
"oh_rate_const - OH rate constant, NA if undefined",
"oh_rate_const_unit - OH rate constant unit, NA if undefined",
"... - properties specifically for this species describe in comment"),
no = list(
mw = 30.0061,
mw_unit = "g mol-1",
parse_str = "NO",
name = "Nitric Oxide",
comment = NULL,
c_num = "",
func_grp = "",
oh_rate_const = "",
oh_rate_const_unit = ""
),
no2 = list(
mw = 46.0055,
mw_unit = "g mol-1",
parse_str = "NO[2]",
name = "Nitrogen Dioxide",
comment = NULL,
c_num = "",
func_grp = "",
oh_rate_const = "",
oh_rate_const_unit = ""
),
o3 = list(
mw = 47.9982,
mw_unit = "g mol-1",
parse_str = "O[3]",
name = "Ozone",
comment = NULL,
c_num = "",
func_grp = "",
oh_rate_const = "",
oh_rate_const_unit = ""
),
nox = list(
mw = 39.00215,
mw_unit = "g mol-1",
parse_str = "NO[x]",
name = "Oxides of Nitrogen",
comment = "Molecular Weight given as average of NO and NO2",
c_num = "",
func_grp = "",
oh_rate_const = "",
oh_rate_const_unit = ""
),
so2 = list(
mw = 64.0638,
mw_unit = "g mol-1",
parse_str = "SO[2]",
name = "Sulphur Dioxide",
comment = "name2 includes American spelling",
name2 = "Sulfur Dioxide",
c_num = "",
func_grp = "",
oh_rate_const = "",
oh_rate_const_unit = ""
),
co = list(
mw = 28.0101,
mw_unit = "g mol-1",
parse_str = "CO",
name = "Carbon Monoxide",
comment = NULL,
c_num = "",
func_grp = "",
oh_rate_const = "",
oh_rate_const_unit = ""
),
ch4 = list(
mw = 16.0425,
mw_unit = "g mol-1",
parse_str = "CH[4]",
name = "Methane",
comment = NULL,
c_num = "",
func_grp = "",
oh_rate_const = "",
oh_rate_const_unit = ""
),
nh4 = list(
mw = 18.0385,
mw_unit = "g mol-1",
parse_str = "NH[4]",
name = "Ammonia",
comment = NULL,
c_num = "",
func_grp = "",
oh_rate_const = "",
oh_rate_const_unit = ""
),
hono = list(
mw = 47.01344,
mw_unit = "g mol-1",
parse_str = "HONO",
name = "Nitrous Acid",
comment = NULL,
c_num = "",
func_grp = "",
oh_rate_const = "",
oh_rate_const_unit = ""
),
methane = list(
mw = 16.04,
mw_unit = 'g mol-1',
parse_str = "Methane",
name = 'Methane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '1',
func_grp = 'alkane',
oh_rate_const = '6.4e-15',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
ethane = list(
mw = 30.069,
mw_unit = 'g mol-1',
parse_str = "Ethane",
name = 'Ethane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '2',
func_grp = 'alkane',
oh_rate_const = '2.48e-13',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
propane = list(
mw = 44.1,
mw_unit = 'g mol-1',
parse_str = "Propane",
name = 'Propane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '3',
func_grp = 'alkane',
oh_rate_const = '1.09e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
isobutane = list(
mw = 58.12,
mw_unit = 'g mol-1',
parse_str = "italic(iso)-Butane",
name = 'iso_Butane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '4',
func_grp = 'alkane',
oh_rate_const = '2.12e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
nbutane = list(
mw = 58.12,
mw_unit = 'g mol-1',
parse_str = "n-Butane",
name = 'n_Butane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '4',
func_grp = 'alkane',
oh_rate_const = '2.36e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
cyclopentane = list(
mw = 70.14,
mw_unit = 'g mol-1',
parse_str = "Cyclopentane",
name = 'Cyclopentane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '5',
func_grp = 'alkane',
oh_rate_const = '4.97e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
isopentane = list(
mw = 72.15,
mw_unit = 'g mol-1',
parse_str = "italic(iso)-Pentane",
name = 'iso_Pentane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '5',
func_grp = 'alkane',
oh_rate_const = '3.6e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
npentane = list(
mw = 72.15,
mw_unit = 'g mol-1',
parse_str = "n-pentane",
name = 'n_pentane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '5',
func_grp = 'alkane',
oh_rate_const = '3.8e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
x23methylpentane = list(
mw = 86.18,
mw_unit = 'g mol-1',
parse_str = "2+3-methyl-Pentane",
name = '2+3_Methyl_Pentane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '5',
func_grp = 'alkane',
oh_rate_const = '5.2e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
nhexane = list(
mw = 86.18,
mw_unit = 'g mol-1',
parse_str = "n-Hexane",
name = 'n_Hexane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '6',
func_grp = 'alkane',
oh_rate_const = '5.2e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c6group = list(
mw = 86.18,
mw_unit = 'g mol-1',
parse_str = "C[6]-group",
name = 'C6_group',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '6',
func_grp = 'alkane',
oh_rate_const = '5.2e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
nheptane = list(
mw = 100.21,
mw_unit = 'g mol-1',
parse_str = "italic(n)-Heptane",
name = 'n_Heptane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '7',
func_grp = 'alkane',
oh_rate_const = '6.76e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c7group = list(
mw = 100.21,
mw_unit = 'g mol-1',
parse_str = "C[7]-group",
name = 'C7_group',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '7',
func_grp = 'alkane',
oh_rate_const = '6.76e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
x224tmp = list(
mw = 114.23,
mw_unit = 'g mol-1',
parse_str = expression("2"*","*"2"*","*"4-trimethyl-Pentane"),
name = '2,2,4_Trimethyl_Pentane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '8',
func_grp = 'alkane',
oh_rate_const = '3.34e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
noctane = list(
mw = 114.23,
mw_unit = 'g mol-1',
parse_str = "italic(n)-Octane",
name = 'n_Octane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '8',
func_grp = 'alkane',
oh_rate_const = '8.11e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c8group = list(
mw = 114.23,
mw_unit = 'g mol-1',
parse_str = "C[8]-group",
name = 'C8_group',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '8',
func_grp = 'alkane',
oh_rate_const = '8.11e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
nnonane = list(
mw = 128.26,
mw_unit = 'g mol-1',
parse_str = "italic(n)-Nonane",
name = 'n_Nonane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '9',
func_grp = 'alkane',
oh_rate_const = '9.7e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c9group = list(
mw = 128.26,
mw_unit = 'g mol-1',
parse_str = "C[9]-group",
name = 'C9_group',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '9',
func_grp = 'alkane',
oh_rate_const = '9.7e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
ndecane = list(
mw = 142.29,
mw_unit = 'g mol-1',
parse_str = "italic(n)-Decane",
name = 'n_Decane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '10',
func_grp = 'alkane',
oh_rate_const = '1.1e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c10group = list(
mw = 142.29,
mw_unit = 'g mol-1',
parse_str = "C[10]-group",
name = 'C10_group',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '10',
func_grp = 'alkane',
oh_rate_const = '1.1e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
nundecane = list(
mw = 156.31,
mw_unit = 'g mol-1',
parse_str = "italic(n)-Undecane",
name = 'n_Undecane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '11',
func_grp = 'alkane',
oh_rate_const = '1.23e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c11group = list(
mw = 156.31,
mw_unit = 'g mol-1',
parse_str = "C[11]-group",
name = 'C11_group',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '11',
func_grp = 'alkane',
oh_rate_const = '1.23e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
ndodecane = list(
mw = 170.34,
mw_unit = 'g mol-1',
parse_str = "italic(n)-Dodecane",
name = 'n_Dodecane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '12',
func_grp = 'alkane',
oh_rate_const = '1.32e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c12group = list(
mw = 170.34,
mw_unit = 'g mol-1',
parse_str = "C[12]-group",
name = 'C12_group',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '12',
func_grp = 'alkane',
oh_rate_const = '1.32e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
ntridecane = list(
mw = 184.37,
mw_unit = 'g mol-1',
parse_str = "italic(n)-Tridecane",
name = 'n_Tridecane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '13',
func_grp = 'alkane',
oh_rate_const = '1.51e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c13group = list(
mw = 184.37,
mw_unit = 'g mol-1',
parse_str = "C[13]-group",
name = 'C13_group',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '13',
func_grp = 'alkane',
oh_rate_const = '1.51e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
ntetradecane = list(
mw = 198.39,
mw_unit = 'g mol-1',
parse_str = "italic(n)-Tetradecane",
name = 'n_Tetradecane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '14',
func_grp = 'alkane',
oh_rate_const = '1.79e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c14group = list(
mw = 198.39,
mw_unit = 'g mol-1',
parse_str = "C[14]-group",
name = 'C14_group',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '14',
func_grp = 'alkane',
oh_rate_const = '1.79e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
npentadecane = list(
mw = 212.42,
mw_unit = 'g mol-1',
parse_str = "italic(n)-Pentadecane",
name = 'n_Pentadecane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '15',
func_grp = 'alkane',
oh_rate_const = '2.07e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c15group = list(
mw = 212.42,
mw_unit = 'g mol-1',
parse_str = "C[15]-group",
name = 'C15_group',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '15',
func_grp = 'alkane',
oh_rate_const = '2.07e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
nhexadecane = list(
mw = 226.41,
mw_unit = 'g mol-1',
parse_str = "italic(n)-Hexadecane",
name = 'n_Hexadecane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '16',
func_grp = 'alkane',
oh_rate_const = '2.32e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c16group = list(
mw = 226.41,
mw_unit = 'g mol-1',
parse_str = "C[16]-group",
name = 'C16_group',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '16',
func_grp = 'alkane',
oh_rate_const = '2.32e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
nheptadecane = list(
mw = 240.48,
mw_unit = 'g mol-1',
parse_str = "italic(n)-Heptadecane",
name = 'n_Heptadecane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '17',
func_grp = 'alkane',
oh_rate_const = 'NA',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c17group = list(
mw = 240.48,
mw_unit = 'g mol-1',
parse_str = "C[17]-group",
name = 'C17_group',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '17',
func_grp = 'alkane',
oh_rate_const = 'NA',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
noctadecane = list(
mw = 254.5,
mw_unit = 'g mol-1',
parse_str = "italic(n)-Octadecane",
name = 'n_Octadecane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '18',
func_grp = 'alkane',
oh_rate_const = 'NA',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c18group = list(
mw = 254.5,
mw_unit = 'g mol-1',
parse_str = "C[18]-group",
name = 'C18_group',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '18',
func_grp = 'alkane',
oh_rate_const = 'NA',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
nnonadecane = list(
mw = 268.5227,
mw_unit = 'g mol-1',
parse_str = "italic(n)-Nonadecane",
name = 'n_Nonadecane',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '19',
func_grp = 'alkane',
oh_rate_const = 'NA',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
ethene = list(
mw = 28.05,
mw_unit = 'g mol-1',
parse_str = "Ethene",
name = 'Ethene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '2',
func_grp = 'alkene',
oh_rate_const = '8.52e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
acetylene = list(
mw = 26.04,
mw_unit = 'g mol-1',
parse_str = "Acetylene",
name = 'Acetylene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '2',
func_grp = 'alkene',
oh_rate_const = '7.05e-13',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
propene = list(
mw = 42.08,
mw_unit = 'g mol-1',
parse_str = "Propene",
name = 'Propene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '3',
func_grp = 'alkene',
oh_rate_const = '2.63e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
propadiene = list(
mw = 40.06,
mw_unit = 'g mol-1',
parse_str = "Propadiene",
name = 'Propadiene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '3',
func_grp = 'alkene',
oh_rate_const = '9.65e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
propyne = list(
mw = 40.06,
mw_unit = 'g mol-1',
parse_str = "Propyne",
name = 'Propyne',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '3',
func_grp = 'alkene',
oh_rate_const = '5.9e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
t2butene = list(
mw = 56.11,
mw_unit = 'g mol-1',
parse_str = "italic(trans)-2-Butene",
name = 'trans_2_Butene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '4',
func_grp = 'alkene',
oh_rate_const = '6.4e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
x1butene = list(
mw = 56.11,
mw_unit = 'g mol-1',
parse_str = "1-Butene",
name = '1_Butene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '4',
func_grp = 'alkene',
oh_rate_const = '3.14e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
isobutene = list(
mw = 56.11,
mw_unit = 'g mol-1',
parse_str = "italic(iso)-Butene",
name = 'iso_butene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '4',
func_grp = 'alkene',
oh_rate_const = '5.14e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c2butene = list(
mw = 56.11,
mw_unit = 'g mol-1',
parse_str = "C[2]-Butene",
name = 'C2_Butene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '4',
func_grp = 'alkene',
oh_rate_const = '5.64e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
x12butadiene = list(
mw = 54.09,
mw_unit = 'g mol-1',
parse_str = expression("1"*","*"2-Butadiene"),
name = '1_2_Butadiene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '4',
func_grp = 'alkene',
oh_rate_const = '2.69e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
x13butadiene = list(
mw = 54.09,
mw_unit = 'g mol-1',
parse_str = expression("1"*","*"3-Butadiene"),
name = '1_3_Butadiene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '4',
func_grp = 'alkene',
oh_rate_const = '6.66e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
t2pentene = list(
mw = 70.14,
mw_unit = 'g mol-1',
parse_str = "italic(trans)-2-Pentene",
name = 'trans_2_Pentene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '5',
func_grp = 'alkene',
oh_rate_const = '6.7e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
x1pentene = list(
mw = 70.14,
mw_unit = 'g mol-1',
parse_str = "1-Pentene",
name = '1_Pentene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '5',
func_grp = 'alkene',
oh_rate_const = '3.14e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
isoprene = list(
mw = 68.12,
mw_unit = 'g mol-1',
parse_str = "Isoprene",
name = 'Isoprene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '6',
func_grp = 'alkene',
oh_rate_const = '1e-10',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
stryene = list(
mw = 104.15,
mw_unit = 'g mol-1',
parse_str = "Styrene",
name = 'Styrene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '8',
func_grp = 'alkene',
oh_rate_const = '5.8e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
apinene = list(
mw = 136.24,
mw_unit = 'g mol-1',
parse_str = paste0(expression(alpha),"-pinene"),
name = 'alpha_Pinene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '10',
func_grp = 'alkene',
oh_rate_const = '5.23e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
limonene = list(
mw = 136.24,
mw_unit = 'g mol-1',
parse_str = "Limonene",
name = 'Limonene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '10',
func_grp = 'alkene',
oh_rate_const = '1.64e-10',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
monoterps = list(
mw = 136.24,
mw_unit = 'g mol-1',
parse_str = "Monoterpenes",
name = 'Monoterpenes',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '10',
func_grp = 'alkene',
oh_rate_const = '5.23e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
benzene = list(
mw = 78.11,
mw_unit = 'g mol-1',
parse_str = "Benzene",
name = 'Benzene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '6',
func_grp = 'aromatic',
oh_rate_const = '1.22e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
toluene = list(
mw = 92.14,
mw_unit = 'g mol-1',
parse_str = "Toluene",
name = 'Toluene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '7',
func_grp = 'aromatic',
oh_rate_const = '5.63e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
ethylbenzene = list(
mw = 106.17,
mw_unit = 'g mol-1',
parse_str = "EthylBenzene",
name = 'EthylBenzene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '8',
func_grp = 'aromatic',
oh_rate_const = '7e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
mpxylene = list(
mw = 106.17,
mw_unit = 'g mol-1',
parse_str = "italic(m)-~and~italic(p)-~Xylene",
name = 'm_p_Xylene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '8',
func_grp = 'aromatic',
oh_rate_const = '1.87e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
oxylene = list(
mw = 106.17,
mw_unit = 'g mol-1',
parse_str = "italic(o)-xylene",
name = 'o_xylene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '8',
func_grp = 'aromatic',
oh_rate_const = '1.36e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
isopropylbenzene = list(
mw = 120.19,
mw_unit = 'g mol-1',
parse_str = "italic(iso)-propyl-Benzene",
name = 'Iso_propyl_benzene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '9',
func_grp = 'aromatic',
oh_rate_const = '6.3e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
propylbenzene = list(
mw = 120.19,
mw_unit = 'g mol-1',
parse_str = "propyl-Benzene",
name = 'propyl_benzene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '9',
func_grp = 'aromatic',
oh_rate_const = '5.8e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
x3ethyltoluene = list(
mw = 120.19,
mw_unit = 'g mol-1',
parse_str = "3-ethyl-Toluene",
name = '3_ethyl_toluene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '9',
func_grp = 'aromatic',
oh_rate_const = '1.86e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
x4ethyltoluene = list(
mw = 120.19,
mw_unit = 'g mol-1',
parse_str = "3-ethyl-Toluene",
name = '3_ ethyl_toluene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '9',
func_grp = 'aromatic',
oh_rate_const = '1.18e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
x135tmb = list(
mw = 120.19,
mw_unit = 'g mol-1',
parse_str = expression("1"*","*"3"*","*"5-trimethyl Benzene"),
name = '1_3_5_trimethyl_Benzene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '9',
func_grp = 'aromatic',
oh_rate_const = '5.67e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
x2ethyltoluene = list(
mw = 120.19,
mw_unit = 'g mol-1',
parse_str = "2_ethyl_Toluene",
name = '2_ethyl_Toluene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '9',
func_grp = 'aromatic',
oh_rate_const = '1.19e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
x124tmb = list(
mw = 120.19,
mw_unit = 'g mol-1',
parse_str = expression("1"*","*"2"*","*"4-trimethyl Benzene"),
name = '1_2_4_trimethyl_Benzene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '9',
func_grp = 'aromatic',
oh_rate_const = '3.25e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
x123tmb = list(
mw = 120.19,
mw_unit = 'g mol-1',
parse_str = expression("1"*","*"2"*","*"5-trimethyl Benzene"),
name = '1_2_3_trimethyl_Benzene',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '9',
func_grp = 'aromatic',
oh_rate_const = '3.27e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
c4monoarogroup = list(
mw = 134.22,
mw_unit = 'g mol-1',
parse_str = "C[4]-Monoaromatics",
name = 'C4_Monoaromatics',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '10',
func_grp = 'aromatic',
oh_rate_const = '1.12e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
methanol = list(
mw = 32.04,
mw_unit = 'g mol-1',
parse_str = "Methanol",
name = 'Methanol',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '1',
func_grp = 'oxygenated',
oh_rate_const = '9.4e-13',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
acetaldehyde = list(
mw = 44.05,
mw_unit = 'g mol-1',
parse_str = "Acetaldehyde",
name = 'Acetaldehyde',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '2',
func_grp = 'oxygenated',
oh_rate_const = '1.5e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
acetone = list(
mw = 58.08,
mw_unit = 'g mol-1',
parse_str = "Acetone",
name = 'Acetone',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '2',
func_grp = 'oxygenated',
oh_rate_const = '1.7e-13',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
ethanol = list(
mw = 46.07,
mw_unit = 'g mol-1',
parse_str = "Ethanol",
name = 'Ethanol',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '2',
func_grp = 'oxygenated',
oh_rate_const = '3.2e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
propanol = list(
mw = 60.1,
mw_unit = 'g mol-1',
parse_str = "Propanol",
name = 'Propanol',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '3',
func_grp = 'oxygenated',
oh_rate_const = '5.8e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
butanol = list(
mw = 74.12,
mw_unit = 'g mol-1',
parse_str = "Butanol",
name = 'Butanol',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '4',
func_grp = 'oxygenated',
oh_rate_const = '8.5e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
x2hexanone = list(
mw = 100.16,
mw_unit = 'g mol-1',
parse_str = "2-Hexanone",
name = '2_Hexanone',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '6',
func_grp = 'oxygenated',
oh_rate_const = '9.1e-12',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
),
hexanal = list(
mw = 100.16,
mw_unit = 'g mol-1',
parse_str = "Hexanol",
name = 'Hexanol',
comment = 'VOC - c_num, func_grp, oh_rate_const and oh_rate_const_unit avaliable',
c_num = '6',
func_grp = 'oxygenated',
oh_rate_const = '3e-11',
oh_rate_const_unit = 'cm3 molecule-1 s-1'
)
)
molecules$molecules = names(molecules[3:length(molecules)])
return(molecules)
}
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