Rarey-Nannoolal - Estimation of the Critical Volume -------------------------------------------------------------- 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,c -0.2265785 86.15388 2) Group Contribution Values (Group number - contribution - group description) 1 28.785510 methyl group attached to nonaromatic atoms (not N,O,F,Cl)§CH3_na_ne§ 2 28.881090 methyl group attached to nonaromatic atom of the type N,O,F,Cl§CH3_na_e§ 3 26.723670 methyl group attached to aromatic atom§CH3_a§ 4 32.049280 CH2 in a chain§CH2_c§ 5 32.110840 CH in a chain§CH_c§ 6 28.053440 C in a chain§C_c§ 7 33.757680 CH2/CH/C in a chain attached to F,Cl,O,N§CH2/CH/C_c_e§ 8 28.879200 CH2/CH/C in a chain attached to aromatic carbon§CH2/CH/C_c_aC§ 9 24.851680 CH2 in a ring§CH2_r§ 10 30.932340 CH in a ring§CH_r§ 11 5.954955 C in a ring§C_r§ 12 29.590110 CH2/CH/C in a ring attached to F,Cl,O,N (in chain)§CH2/CH/C_r_e§ 13 20.232530 CH2/CH/C in a ring attached to O,N in a ring§CH2/CH/C_r_er§ 14 10.566930 CH2/CH/C in a ring attached to aromatic carbon§CH2/CH/C_r_aC§ 15 19.402040 ACH (aromatic carbon with two aromatic neighboring atoms)§ACH_2an§ 16 25.043390 aromatic carbon attached to two aromatic carbon and NOT O,N,Cl,F§ACH_2aC_ne§ 17 5.670442 aromatic carbon attached to two aromatic carbon and O,N,Cl,F§ACH_2aC_e§ 18 16.411750 aromatic carbon attached to three aromatic neighbors§ACH_3an§ 19 -5.033059 fluorine attached to nonaromatic carbon/silicon§F_naCSi§ 20 1.564638 fluorine attached to double bonded carbon/silicon§F_dbCSi§ 21 3.364595 fluorine attached to four bonded carbon with at least one F neighbor§F_4bC_1Fn§ 22 1.089739 fluorine attached to carbon with at least one F,Cl neighbor§F_C_1FCln§ 23 1.108429 fluorine attached to four bonded carbon with at least two F,Cl neighbor§F_4bC_2FCln§ 24 19.318980 fluorine attached to aromatic carbon§F_aC§ 25 22.045660 chlorine attached to noaromatic carbon/silicon§Cl_naCSi§ 26 23.927850 chlorine attached to carbon with one F,Cl-neighbor§Cl_C_1FCln§ 27 26.258190 chlorine attached to a carbon which has at least two F,Cl neighbors§Cl_C_2FCln§ 28 36.762360 chlorine attached to aromatic carbon§Cl_aC§ 29 34.411020 chlorine attached to double bonded carbon§Cl_dbC§ 30 36.022310 bromine attached to nonaromatic carbon/silicon§Br_naCSi§ 31 30.700400 bromine attached to aromatic carbon§Br_aC§ 32 48.298930 iodine attached to carbon/silicon§I_CSi§ 33 10.678960 tertiary hydroxyl function attached to carbon/silicon§tOH_CSi§ 34 5.664458 secondary hydroxyl function attached to carbon/silicon chain§sOH_CSi§ 35 2.086890 primary hydroxyl function attached to carbon/silicon chain§pOH_CSi§ 36 3.777825 primary hydroxyl function attached to carbon/silicon for shorter chains§OH_CSi_short§ 37 25.658350 hydroxyl function attached to aromatic carbon§OH_aC§ 38 11.628390 ether oxygen§Eth_O§ 39 46.768040 epoxide§Epox§ 40 13.257050 primary amine attached to nonaromatic carbon/silicon§pNH2_naCSi§ 41 73.744440 primary amine attached to aromatic carbon§pNH2_aC§ 42 20.572230 secondary amines (chain) attached to carbons/silicons§sNH_Csi_c§ 43 6.017845 tertiary amine attached to carbons/silicons§tN_CSi§ 44 40.390860 carboxylic acid§COOH§ 45 42.673290 ester in a chain§Est_c§ 46 36.128550 formic acid ester§F_acid_Est§ 47 0.000000 ester in a ring (lactone)§Est_r§ 48 64.350630 amide with two substituents attached to the nitrogen§Am_2s_N§ 49 0.000000 amide with one substituent attached to the nitrogen§Am_1s_N§ 50 0.000000 amide with no substituents§Am_0s_N§ 51 30.922940 ketone§Ket§ 52 25.503440 aldehyde in Chain§Aldeh§ 53 34.769930 thiol or mercaptane attached to carbon§Thio/Merc_C§ 54 38.018530 thioether§ThioEth§ 55 0.000000 disulfide§diSU§ 56 20.312740 aromatic thioether§aThioeth§ 57 43.798280 nitrile§Nitrile§ 58 0.000000 double bond between carbons in the molecule center§db_C_cen§ 59 0.000000 double bond between carbons in the molecule center attached to at least one aromatic carbon§db_C_cen_1aC§ 60 51.070960 double bond between carbons in the molecule center attached to F,Cl,N,O§db_C_center_e§ 61 48.195700 double bond between one carbon with exactly one neighbor and another atom§db_C_1n&?§ 62 34.123970 double bond between carbons in a ring§db_C_r§ 63 40.926340 triple bond with two additional neigbors§3b_2n?§ 64 29.861240 triple bond between one carbon with one neigbor and a carbon with two neigbors§3b_C1n&C2n§ 65 4.747620 aromatic oxygen§aO§ 66 -25.368030 aromatic nitrogen in a five-membered ring§aN_5memr§ 67 23.609400 aromatic nitrogen in a six-membered ring§aN_6memr§ 68 34.847200 nitro group attached to a nonaromatic carbon§NO2_naC§ 69 0.000000 nitro group attached to an aromatic carbon§NO2_aC§ 70 75.719310 silicon§Si§ 71 69.564460 silicon attached to an oxygen§Si_O§ 72 0.000000 nitrate§Nitrate§ 73 0.000000 phosphate triester§Ph_3_Est§ 74 0.000000 nitrite§Nitrite§ 75 0.000000 oxime §Oxime§ 76 0.000000 anhydrides§Anhydr§ 77 0.000000 Acid Chloride§Acid_Cl§ 78 0.000000 boric acid triester§B_Acid_3_Est§ 79 52.878900 carbonate diester§CO_2_Est§ 80 27.102620 isocyanate§iso-Cyan§ 81 0.000000 isothiocyanat§iso-thio-Cyan§ 82 68.070090 Sulfolane O=S=O§Sulfolane O=S=O§ 83 0.000000 stannane with four carbon neighbors§St_4Cn§ 84 0.000000 arsenic dichloride attached to a carbon§As_2Cl_C§ 85 0.000000 GeCl3 attached to carbon§Ge_C§ 86 0.000000 germane with four carbon neighbors§Ge_4Cn§ 87 0.000000 C=C=C; cummulated double bonds§Cum_Die§ 88 64.461560 C=C-C=C (ring); conjugated double bonds (ring)§Conj_Die_r§ 89 0.000000 C=C-C=C (chain); conjugated double bonds (chain)§Conj_Die_c§ 90 20.044010 aldehyde in aromatic ring§Aldeh_r§ 91 0.000000 Secondary amines (chain) attached to one carbons/silicons via double bond§sNH_Csi=_c§ 92 28.712720 ketone bonded to aromatic ring§Ket_r§ 93 55.382200 silicon attached to a chlorine or fluorine§Si_FCl§ 94 0.000000 Peroxides§O-O§ 95 0.000000 C#C-C#C ; conjugated triple bonds §Conj_Diy§ 96 0.000000 cyclic anhydrides with double or aromatic bond§cAnhydr_db_ab§ 97 29.306840 secondary amines (ring) attached to carbons/silicons§sNH_CSi_r§ 98 0.000000 hydrazine §azine§ 99 0.000000 Carbamate§Carb§ 100 0.000000 urea§Urea§ 101 0.000000 Nitrogen attached to four carbons§N_4C§ 102 1.359672 fluorine attached to four bonded carbon with at least one Cl neighbor§F_4bC_1Cln§ 103 0.000000 Carbonates O-C=O & -O §Cate§ 104 0.000000 Sulfates§SO4§ 105 0.000000 Sulfon amides, attached to N and to S with 2 double bond O§SO2N§ 106 0.000000 imidazol(ar-5-ring)§Imdz§ 107 0.000000 Sulfoxide §S=O§ 108 0.000000 Thiocyanate S-C#N §CNthio§ 109 0.000000 Carbonyl(C=O) with N attached to Carbon§Cbyl_N§ 110 0.000000 Piperidine N-N=O §Pipdine§ 111 0.000000 Cyanamide N-C#N §CNamide§ 112 0.000000 Phosphite attached to only 3 Oxygens,PO3§Phite§ 113 0.000000 Phosphine §P§ 114 0.000000 Azene N=N §N=N§ 115 16.268790 Isoxazole O-N= 116 0.000000 Selenium §Se§ 117 0.000000 Aluminum §Al§ 118 0.000000 1,2 - Diketone (not use) §1_2_diket§ 119 -3.803309 Carbonyl attached to C with 2 or more halogens§correction§ 120 27.532630 Carbonyl attached to two C with 2 or more halogens§correction§ 121 1.580654 Carbon with 3 halogens§correction§ 122 -2.623493 Secondary Carbon with 2 halogens§correction§ 123 -5.309064 No Hydrogens 124 -6.190851 One Hydrogens 125 3.221863 3/4 Ring 126 -6.390041 5 Ring 127 -3.596392 Ortho Pair(s) 128 1.519604 Meta Pair(s) 129 0.000000 Para Pair(s) 130 -4.648269 nu5 131 -5.056306 n4_22 132 -6.326749 n5 133 4.939154 n6 134 2.888939 C=C-C=O correction §C=C-C=O correction§ 214 16.312160 aromatic carbon attached to three aromatic neighbors with 1bond non-aromatic §ACH_3an_1nabd§ 215 37.042300 silicon attached to 3 neighbors not C,H §Si_C1§ 216 55.743240 silicon attached to 4 neighbors not C,H §Si_C0§ 217 19.434840 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 0.000000 OH - OH §OH - OH§ 136 0.000000 OH - NH2 §OH - NH2§ 137 -8.042310 OH - NH §OH - NH§ 138 0.000000 OH - SH §OH - SH§ 139 0.000000 OH - COOH §OH - COOH§ 140 19.770650 OH - EtherO §OH - EtherO§ 141 0.000000 OH - Epox §OH - Epox§ 142 0.000000 OH - Ester §OH - Ester§ 143 0.000000 OH - Ketone §OH - Ketone§ 144 0.000000 OH - Teth §OH - Teth§ 145 0.000000 OH - CN §OH - CN§ 146 0.000000 OH - AO §OH - AO§ 147 0.000000 OH - AN6 §OH - AN6§ 148 97.542500 OH(a) - OH(a) §OH(a) - OH(a)§ 149 0.000000 OH(a) - NH2 §OH(a) - NH2§ 150 0.000000 OH(a) - COOH §OH(a) - COOH§ 151 0.000000 OH(a) - EtherO §OH(a) - EtherO§ 152 0.000000 OH(a) - Ester §OH(a) - Ester§ 153 0.000000 OH(a) - Ketone §OH(a) - Ketone§ 154 0.000000 OH(a) - Alde §OH(a) - Alde§ 155 0.000000 OH(a) - Nitro §OH(a) - Nitro§ 156 0.000000 OH(a) - AN6 §OH(a) - AN6§ 157 0.000000 NH2 - NH2 §NH2 - NH2§ 158 0.000000 NH2 - NH §NH2 - NH§ 159 0.000000 NH2 - EtherO §NH2 - EtherO§ 160 0.000000 NH2 - Ester §NH2 - Ester§ 161 0.000000 NH2 - Teth §NH2 - Teth§ 162 0.000000 NH2 - Nitro §NH2 - Nitro§ 163 0.000000 NH2 - AO §NH2 - AO§ 164 0.000000 NH2 - AN6 §NH2 - AN6§ 165 -57.123280 NH - NH §NH - NH§ 166 0.000000 NH - EtherO §NH - EtherO§ 167 0.000000 NH - Ester §NH - Ester§ 168 0.000000 NH - Ketone §NH - Ketone§ 169 0.000000 NH - AN6 §NH - AN6§ 170 0.000000 SH - SH §SH - SH§ 171 0.000000 SH - Ester §SH - Ester§ 172 0.000000 COOH - COOH §COOH - COOH§ 173 0.000000 COOH - EtherO §COOH - EtherO§ 174 0.000000 COOH - Ester §COOH - Ester§ 175 0.000000 COOH - Ketone §COOH - Ketone§ 176 44.106170 OCN - OCN §OCN - OCN§ 177 0.000000 OCN - Nitro §OCN - Nitro§ 178 -23.636590 EtherO - EtherO §EtherO - EtherO§ 179 -329.507400 EtherO - Epox §EtherO - Epox§ 180 -55.511230 EtherO - Ester §EtherO - Ester§ 181 0.000000 EtherO - Ketone §EtherO - Ketone§ 182 0.000000 EtherO - Alde §EtherO - Alde§ 183 -37.246770 EtherO - Teth §EtherO - Teth§ 184 0.000000 EtherO - Nitro §EtherO - Nitro§ 185 0.000000 EtherO - CN §EtherO - CN§ 186 0.000000 EtherO - AO §EtherO - AO§ 187 0.000000 Epox - Epox §Epox - Epox§ 188 0.000000 Epox - Alde §Epox - Alde§ 189 -74.867950 Ester - Ester §Ester - Ester§ 190 0.000000 Ester - Ketone §Ester - Ketone§ 191 0.000000 Ester - Nitro §Ester - Nitro§ 192 0.000000 Ester - CN §Ester - CN§ 193 0.000000 Ester - AO §Ester - AO§ 194 -413.397600 Ketone - Ketone §Ketone - Ketone§ 195 0.000000 Ketone - Alde §Ketone - Alde§ 196 0.000000 Ketone - Nitro §Ketone - Nitro§ 197 0.000000 Ketone - AtS §Ketone - AtS§ 198 0.000000 Ketone - CN §Ketone - CN§ 199 0.000000 Ketone - AO §Ketone - AO§ 200 0.000000 Ketone - AN6 §Ketone - AN6§ 201 0.000000 Alde - Alde §Alde - Alde§ 202 0.000000 Alde - Nitro §Alde - Nitro§ 203 0.000000 Alde - AtS §Alde - AtS§ 204 0.000000 Alde - AO §Alde - AO§ 205 -403.119600 Teth - Teth §Teth - Teth§ 206 0.000000 Nitro - Nitro §Nitro - Nitro§ 207 0.000000 AtS - CN §AtS - CN§ 208 164.293000 AtS - AN5 §AtS - AN5§ 209 0.000000 CN - AN6 §CN - AN6§ 210 217.924300 AO - AN5 §AO - AN5§ 211 0.000000 AN5 - AN5 §AN5 - AN5§ 212 -26.455580 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