Rarey-Nannoolal - Estimation of the Critical Pressure -------------------------------------------------------------- Parameters (revised and extended - 2012-01-18) Original Download Location: http://www.ddbst.com/ChemThermo/default.html A detailed description of the method and calculation examples are given in Nannoolal Y., Rarey J., Ramjugernath J. (2007) Fluid Phase Equilib., 252, 1-2, 1 27. Further examples can be found in Gmehling, Jürgen, Kolbe, Bärbel, Kleiber, Michael, Rarey, Jürgen Chemical Thermodynamics for Process Simulation 1. Edition - February 2012 - Textbook - ISBN-10: 3-527-31277-3 ISBN-13: 978-3-527-31277-1 - Wiley-VCH, Weinheim Text in §...§ is used as short group name. 1) Equation Parameters a,b 0.0093898 -0.140414 2) Group Contribution Values (Group number - contribution - group description) 1 0.0008162027 methyl group attached to nonaromatic atoms (not N,O,F,Cl)§CH3_na_ne§ 2 0.0005526152 methyl group attached to nonaromatic atom of the type N,O,F,Cl§CH3_na_e§ 3 0.0004165987 methyl group attached to aromatic atom§CH3_a§ 4 0.0005262280 CH2 in a chain§CH2_c§ 5 0.0002300874 CH in a chain§CH_c§ 6 -0.0002992479 C in a chain§C_c§ 7 0.0003430965 CH2/CH/C in a chain attached to F,Cl,O,N§CH2/CH/C_c_e§ 8 0.0002366517 CH2/CH/C in a chain attached to aromatic carbon§CH2/CH/C_c_aC§ 9 0.0003402668 CH2 in a ring§CH2_r§ 10 0.0003616188 CH in a ring§CH_r§ 11 -0.0005129896 C in a ring§C_r§ 12 0.0004142108 CH2/CH/C in a ring attached to F,Cl,O,N (in chain)§CH2/CH/C_r_e§ 13 0.0000876550 CH2/CH/C in a ring attached to O,N in a ring§CH2/CH/C_r_er§ 14 -0.0000131965 CH2/CH/C in a ring attached to aromatic carbon§CH2/CH/C_r_aC§ 15 0.0002106379 ACH (aromatic carbon with two aromatic neighboring atoms)§ACH_2an§ 16 0.0004182580 aromatic carbon attached to two aromatic carbon and NOT O,N,Cl,F§ACH_2aC_ne§ 17 0.0003550008 aromatic carbon attached to two aromatic carbon and O,N,Cl,F§ACH_2aC_e§ 18 0.0001099661 aromatic carbon attached to three aromatic neighbors§ACH_3an§ 19 0.0000732812 fluorine attached to nonaromatic carbon/silicon§F_naCSi§ 20 0.0004375688 fluorine attached to double bonded carbon/silicon§F_dbCSi§ 21 0.0003493303 fluorine attached to four bonded carbon with at least one F neighbor§F_4bC_1Fn§ 22 0.0002655789 fluorine attached to carbon with at least one F,Cl neighbor§F_C_1FCln§ 23 0.0001654741 fluorine attached to four bonded carbon with at least two F,Cl neighbor§F_4bC_2FCln§ 24 0.0000523611 fluorine attached to aromatic carbon§F_aC§ 25 -0.0002261114 chlorine attached to noaromatic carbon/silicon§Cl_naCSi§ 26 -0.0001499198 chlorine attached to carbon with one F,Cl-neighbor§Cl_C_1FCln§ 27 0.0000488296 chlorine attached to a carbon which has at least two F,Cl neighbors§Cl_C_2FCln§ 28 -0.0000928014 chlorine attached to aromatic carbon§Cl_aC§ 29 0.0011868730 chlorine attached to double bonded carbon§Cl_dbC§ 30 -0.0004317012 bromine attached to nonaromatic carbon/silicon§Br_naCSi§ 31 -0.0002240919 bromine attached to aromatic carbon§Br_aC§ 32 -0.0004784078 iodine attached to carbon/silicon§I_CSi§ 33 -0.0007424350 tertiary hydroxyl function attached to carbon/silicon§tOH_CSi§ 34 -0.0004473497 secondary hydroxyl function attached to carbon/silicon chain§sOH_CSi§ 35 -0.0001815314 primary hydroxyl function attached to carbon/silicon chain§pOH_CSi§ 36 -0.0006899050 primary hydroxyl function attached to carbon/silicon for shorter chains§OH_CSi_short§ 37 -0.0012166430 hydroxyl function attached to aromatic carbon§OH_aC§ 38 0.0002059204 ether oxygen§Eth_O§ 39 0.0000175877 epoxide§Epox§ 40 -0.0004416370 primary amine attached to nonaromatic carbon/silicon§pNH2_naCSi§ 41 -0.0009006541 primary amine attached to aromatic carbon§pNH2_aC§ 42 -0.0000408588 secondary amines (chain) attached to carbons/silicons§sNH_Csi_c§ 43 0.0002362523 tertiary amine attached to carbons/silicons§tN_CSi§ 44 0.0003987343 carboxylic acid§COOH§ 45 0.0004359217 ester in a chain§Est_c§ 46 0.0001026574 formic acid ester§F_acid_Est§ 47 0.0000432923 ester in a ring (lactone)§Est_r§ 48 0.0000517239 amide with two substituents attached to the nitrogen§Am_2s_N§ 49 0.0000000000 amide with one substituent attached to the nitrogen§Am_1s_N§ 50 0.0000000000 amide with no substituents§Am_0s_N§ 51 0.0000118997 ketone§Ket§ 52 -0.0002361541 aldehyde in Chain§Aldeh§ 53 -0.0009415412 thiol or mercaptane attached to carbon§Thio/Merc_C§ 54 -0.0008259464 thioether§ThioEth§ 55 0.0000000000 disulfide§diSU§ 56 -0.0004925884 aromatic thioether§aThioeth§ 57 0.0005166616 nitrile§Nitrile§ 58 0.0007158083 double bond between carbons in the molecule center§db_C_cen§ 59 0.0000000000 double bond between carbons in the molecule center attached to at least one aromatic carbon§db_C_cen_1aC§ 60 -0.0006279132 double bond between carbons in the molecule center attached to F,Cl,N,O§db_C_center_e§ 61 0.0009641269 double bond between one carbon with exactly one neighbor and another atom§db_C_1n&?§ 62 0.0003473101 double bond between carbons in a ring§db_C_r§ 63 -0.0002271759 triple bond with two additional neigbors§3b_2n?§ 64 0.0002448949 triple bond between one carbon with one neigbor and a carbon with two neigbors§3b_C1n&C2n§ 65 -0.0000540277 aromatic oxygen§aO§ 66 0.0008305243 aromatic nitrogen in a five-membered ring§aN_5memr§ 67 -0.0004710076 aromatic nitrogen in a six-membered ring§aN_6memr§ 68 -0.0005092866 nitro group attached to a nonaromatic carbon§NO2_naC§ 69 0.0000000000 nitro group attached to an aromatic carbon§NO2_aC§ 70 0.0005727013 silicon§Si§ 71 0.0002760185 silicon attached to an oxygen§Si_O§ 72 0.0000000000 nitrate§Nitrate§ 73 0.0000000000 phosphate triester§Ph_3_Est§ 74 0.0000000000 nitrite§Nitrite§ 75 0.0000000000 oxime §Oxime§ 76 0.0004045828 anhydrides§Anhydr§ 77 0.0000000000 Acid Chloride§Acid_Cl§ 78 0.0012678560 boric acid triester§B_Acid_3_Est§ 79 0.0000282198 carbonate diester§CO_2_Est§ 80 0.0000000000 isocyanate§iso-Cyan§ 81 0.0000000000 isothiocyanat§iso-thio-Cyan§ 82 -0.0023922110 Sulfolane O=S=O§Sulfolane O=S=O§ 83 0.0000704251 stannane with four carbon neighbors§St_4Cn§ 84 0.0000000000 arsenic dichloride attached to a carbon§As_2Cl_C§ 85 0.0000000000 GeCl3 attached to carbon§Ge_C§ 86 0.0000000000 germane with four carbon neighbors§Ge_4Cn§ 87 0.0012612840 C=C=C; cummulated double bonds§Cum_Die§ 88 -0.0010245100 C=C-C=C (ring); conjugated double bonds (ring)§Conj_Die_r§ 89 0.0000000000 C=C-C=C (chain); conjugated double bonds (chain)§Conj_Die_c§ 90 -0.0004013348 aldehyde in aromatic ring§Aldeh_r§ 91 0.0000000000 Secondary amines (chain) attached to one carbons/silicons via double bond§sNH_Csi=_c§ 92 -0.0005040332 ketone bonded to aromatic ring§Ket_r§ 93 0.0003202251 silicon attached to a chlorine or fluorine§Si_FCl§ 94 0.0000000000 Peroxides§O-O§ 95 0.0000000000 C#C-C#C ; conjugated triple bonds §Conj_Diy§ 96 0.0000000000 cyclic anhydrides with double or aromatic bond§cAnhydr_db_ab§ 97 -0.0004383369 secondary amines (ring) attached to carbons/silicons§sNH_CSi_r§ 98 -0.0013607760 hydrazine §azine§ 99 0.0000000000 Carbamate§Carb§ 100 0.0000000000 urea§Urea§ 101 0.0000000000 Nitrogen attached to four carbons§N_4C§ 102 0.0003397091 fluorine attached to four bonded carbon with at least one Cl neighbor§F_4bC_1Cln§ 103 0.0058918960 Carbonates O-C=O & -O §Cate§ 104 0.0000000000 Sulfates§SO4§ 105 0.0000000000 Sulfon amides, attached to N and to S with 2 double bond O§SO2N§ 106 0.0000000000 imidazol(ar-5-ring)§Imdz§ 107 0.0000000000 Sulfoxide §S=O§ 108 0.0000000000 Thiocyanate S-C#N §CNthio§ 109 0.0000000000 Carbonyl(C=O) with N attached to Carbon§Cbyl_N§ 110 0.0000181177 Piperidine N-N=O §Pipdine§ 111 0.0000000000 Cyanamide N-C#N §CNamide§ 112 0.0000000000 Phosphite attached to only 3 Oxygens,PO3§Phite§ 113 0.0000000000 Phosphine §P§ 114 0.0000000000 Azene N=N §N=N§ 115 -0.0005111591 Isoxazole O-N= 116 0.0000000000 Selenium §Se§ 117 0.0000000000 Aluminum §Al§ 118 0.0000000000 1,2 - Diketone (not use) §1_2_diket§ 119 0.0007314874 Carbonyl attached to C with 2 or more halogens§correction§ 120 0.0004143912 Carbonyl attached to two C with 2 or more halogens§correction§ 121 0.0000438702 Carbon with 3 halogens§correction§ 122 -0.0004267800 Secondary Carbon with 2 halogens§correction§ 123 0.0004894370 No Hydrogens 124 0.0002810266 One Hydrogens 125 -0.0000303475 3/4 Ring 126 0.0000093014 5 Ring 127 0.0000706118 Ortho Pair(s) 128 -0.0000724556 Meta Pair(s) 129 0.0000000000 Para Pair(s) 130 -0.0008845745 nu5 131 -0.0002254193 n4_22 132 -0.0003245959 n5 133 -0.0005311340 n6 134 0.0001093401 C=C-C=O correction §C=C-C=O correction§ 214 0.0001557407 aromatic carbon attached to three aromatic neighbors with 1bond non-aromatic §ACH_3an_1nabd§ 215 0.0003875140 silicon attached to 3 neighbors not C,H §Si_C1§ 216 0.0004488172 silicon attached to 4 neighbors not C,H §Si_C0§ 217 0.0008612571 Si connected to halogen correction §Si_Hal§ 3) Interaction Contributions Between Interaction Groups (interaction combination number - contribution - first interaction group "-" second interaction group - group name abbreviation) 135 -0.0005602250 OH - OH §OH - OH§ 136 0.0069820000 OH - NH2 §OH - NH2§ 137 0.0006133130 OH - NH §OH - NH§ 138 0.0000000000 OH - SH §OH - SH§ 139 0.0000000000 OH - COOH §OH - COOH§ 140 0.0007337293 OH - EtherO §OH - EtherO§ 141 0.0000000000 OH - Epox §OH - Epox§ 142 0.0000000000 OH - Ester §OH - Ester§ 143 0.0000000000 OH - Ketone §OH - Ketone§ 144 0.0000000000 OH - Teth §OH - Teth§ 145 0.0000000000 OH - CN §OH - CN§ 146 0.0000000000 OH - AO §OH - AO§ 147 0.0000000000 OH - AN6 §OH - AN6§ 148 0.0057835000 OH(a) - OH(a) §OH(a) - OH(a)§ 149 0.0000000000 OH(a) - NH2 §OH(a) - NH2§ 150 0.0000000000 OH(a) - COOH §OH(a) - COOH§ 151 0.0000000000 OH(a) - EtherO §OH(a) - EtherO§ 152 0.0000000000 OH(a) - Ester §OH(a) - Ester§ 153 0.0000000000 OH(a) - Ketone §OH(a) - Ketone§ 154 0.0000000000 OH(a) - Alde §OH(a) - Alde§ 155 0.0000000000 OH(a) - Nitro §OH(a) - Nitro§ 156 0.0000000000 OH(a) - AN6 §OH(a) - AN6§ 157 -0.0000675443 NH2 - NH2 §NH2 - NH2§ 158 0.0000000000 NH2 - NH §NH2 - NH§ 159 -0.0125598300 NH2 - EtherO §NH2 - EtherO§ 160 0.0000000000 NH2 - Ester §NH2 - Ester§ 161 0.0000000000 NH2 - Teth §NH2 - Teth§ 162 0.0000000000 NH2 - Nitro §NH2 - Nitro§ 163 0.0000000000 NH2 - AO §NH2 - AO§ 164 0.0000000000 NH2 - AN6 §NH2 - AN6§ 165 0.0022187050 NH - NH §NH - NH§ 166 0.0000000000 NH - EtherO §NH - EtherO§ 167 0.0000000000 NH - Ester §NH - Ester§ 168 0.0000000000 NH - Ketone §NH - Ketone§ 169 0.0000000000 NH - AN6 §NH - AN6§ 170 0.0000000000 SH - SH §SH - SH§ 171 0.0000000000 SH - Ester §SH - Ester§ 172 0.0000000000 COOH - COOH §COOH - COOH§ 173 0.0000000000 COOH - EtherO §COOH - EtherO§ 174 0.0000000000 COOH - Ester §COOH - Ester§ 175 0.0000000000 COOH - Ketone §COOH - Ketone§ 176 0.0000000000 OCN - OCN §OCN - OCN§ 177 0.0000000000 OCN - Nitro §OCN - Nitro§ 178 0.0002675083 EtherO - EtherO §EtherO - EtherO§ 179 0.0088875240 EtherO - Epox §EtherO - Epox§ 180 -0.0001029549 EtherO - Ester §EtherO - Ester§ 181 0.0000000000 EtherO - Ketone §EtherO - Ketone§ 182 0.0000000000 EtherO - Alde §EtherO - Alde§ 183 0.0025824600 EtherO - Teth §EtherO - Teth§ 184 0.0000000000 EtherO - Nitro §EtherO - Nitro§ 185 0.0000000000 EtherO - CN §EtherO - CN§ 186 0.0000000000 EtherO - AO §EtherO - AO§ 187 0.0000000000 Epox - Epox §Epox - Epox§ 188 0.0000000000 Epox - Alde §Epox - Alde§ 189 0.0000519539 Ester - Ester §Ester - Ester§ 190 0.0000000000 Ester - Ketone §Ester - Ketone§ 191 0.0000000000 Ester - Nitro §Ester - Nitro§ 192 0.0000000000 Ester - CN §Ester - CN§ 193 0.0000000000 Ester - AO §Ester - AO§ 194 -0.0078274330 Ketone - Ketone §Ketone - Ketone§ 195 0.0000000000 Ketone - Alde §Ketone - Alde§ 196 0.0000000000 Ketone - Nitro §Ketone - Nitro§ 197 0.0000000000 Ketone - AtS §Ketone - AtS§ 198 0.0000000000 Ketone - CN §Ketone - CN§ 199 0.0000000000 Ketone - AO §Ketone - AO§ 200 0.0000000000 Ketone - AN6 §Ketone - AN6§ 201 0.0000000000 Alde - Alde §Alde - Alde§ 202 0.0000000000 Alde - Nitro §Alde - Nitro§ 203 0.0000000000 Alde - AtS §Alde - AtS§ 204 0.0000000000 Alde - AO §Alde - AO§ 205 0.0043900110 Teth - Teth §Teth - Teth§ 206 0.0000000000 Nitro - Nitro §Nitro - Nitro§ 207 0.0000000000 AtS - CN §AtS - CN§ 208 -0.0019703300 AtS - AN5 §AtS - AN5§ 209 0.0000000000 CN - AN6 §CN - AN6§ 210 -0.0035199840 AO - AN5 §AO - AN5§ 211 0.0000000000 AN5 - AN5 §AN5 - AN5§ 212 0.0012537080 AN6 - AN6 §AN6 - AN6§ 4) Interaction Groups (name of interaction group - list of groups belonging to this interaction group) OH 33 34 35 36 OH(a) 37 NH2 40 41 NH 42 97 SH 53 COOH 44 OCN 80 EtherO 38 Epox 39 Ester 45 46 47 Ketone 51 92 Alde 52 90 Teth 54 Nitro 69 AtS 56 CN 57 AO 65 AN5 66 AN6 67