Rarey-Nannoolal - Estimation of the Critical Temperature -------------------------------------------------------------- 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 0.988948 0.699003 0.86074 2) Group Contribution Values (Group number - contribution - group description) 1 0.04186824 methyl group attached to nonaromatic atoms (not N,O,F,Cl)§CH3_na_ne§ 2 0.03313705 methyl group attached to nonaromatic atom of the type N,O,F,Cl§CH3_na_e§ 3 -0.00107095 methyl group attached to aromatic atom§CH3_a§ 4 0.04009768 CH2 in a chain§CH2_c§ 5 0.03020686 CH in a chain§CH_c§ 6 -0.00387783 C in a chain§C_c§ 7 0.05280028 CH2/CH/C in a chain attached to F,Cl,O,N§CH2/CH/C_c_e§ 8 0.00944222 CH2/CH/C in a chain attached to aromatic carbon§CH2/CH/C_c_aC§ 9 0.02128983 CH2 in a ring§CH2_r§ 10 0.02635125 CH in a ring§CH_r§ 11 -0.01704586 C in a ring§C_r§ 12 0.05179744 CH2/CH/C in a ring attached to F,Cl,O,N (in chain)§CH2/CH/C_r_e§ 13 0.01895493 CH2/CH/C in a ring attached to O,N in a ring§CH2/CH/C_r_er§ 14 -0.02915682 CH2/CH/C in a ring attached to aromatic carbon§CH2/CH/C_r_aC§ 15 0.01611540 ACH (aromatic carbon with two aromatic neighboring atoms)§ACH_2an§ 16 0.06820448 aromatic carbon attached to two aromatic carbon and NOT O,N,Cl,F§ACH_2aC_ne§ 17 0.06819232 aromatic carbon attached to two aromatic carbon and O,N,Cl,F§ACH_2aC_e§ 18 0.02980391 aromatic carbon attached to three aromatic neighbors§ACH_3an§ 19 0.01560680 fluorine attached to nonaromatic carbon/silicon§F_naCSi§ 20 0.01107572 fluorine attached to double bonded carbon/silicon§F_dbCSi§ 21 0.01813024 fluorine attached to four bonded carbon with at least one F neighbor§F_4bC_1Fn§ 22 0.01917721 fluorine attached to carbon with at least one F,Cl neighbor§F_C_1FCln§ 23 0.02085190 fluorine attached to four bonded carbon with at least two F,Cl neighbor§F_4bC_2FCln§ 24 -0.02402195 fluorine attached to aromatic carbon§F_aC§ 25 -0.00133289 chlorine attached to noaromatic carbon/silicon§Cl_naCSi§ 26 0.00261132 chlorine attached to carbon with one F,Cl-neighbor§Cl_C_1FCln§ 27 0.01550104 chlorine attached to a carbon which has at least two F,Cl neighbors§Cl_C_2FCln§ 28 -0.01619049 chlorine attached to aromatic carbon§Cl_aC§ 29 0.06019070 chlorine attached to double bonded carbon§Cl_dbC§ 30 0.00526214 bromine attached to nonaromatic carbon/silicon§Br_naCSi§ 31 -0.02151987 bromine attached to aromatic carbon§Br_aC§ 32 -0.00868805 iodine attached to carbon/silicon§I_CSi§ 33 0.08485665 tertiary hydroxyl function attached to carbon/silicon§tOH_CSi§ 34 0.07930470 secondary hydroxyl function attached to carbon/silicon chain§sOH_CSi§ 35 0.04959682 primary hydroxyl function attached to carbon/silicon chain§pOH_CSi§ 36 0.13013200 primary hydroxyl function attached to carbon/silicon for shorter chains§OH_CSi_short§ 37 0.01401587 hydroxyl function attached to aromatic carbon§OH_aC§ 38 0.01250819 ether oxygen§Eth_O§ 39 0.04134901 epoxide§Epox§ 40 0.01834037 primary amine attached to nonaromatic carbon/silicon§pNH2_naCSi§ 41 -0.05064190 primary amine attached to aromatic carbon§pNH2_aC§ 42 0.01717796 secondary amines (chain) attached to carbons/silicons§sNH_Csi_c§ 43 -0.00058204 tertiary amine attached to carbons/silicons§tN_CSi§ 44 0.19990420 carboxylic acid§COOH§ 45 0.07570887 ester in a chain§Est_c§ 46 0.05807820 formic acid ester§F_acid_Est§ 47 0.10919300 ester in a ring (lactone)§Est_r§ 48 0.10210240 amide with two substituents attached to the nitrogen§Am_2s_N§ 49 0.00000000 amide with one substituent attached to the nitrogen§Am_1s_N§ 50 0.00000000 amide with no substituents§Am_0s_N§ 51 0.05615721 ketone§Ket§ 52 0.04420003 aldehyde in Chain§Aldeh§ 53 -0.00710696 thiol or mercaptane attached to carbon§Thio/Merc_C§ 54 0.00058871 thioether§ThioEth§ 55 0.00000000 disulfide§diSU§ 56 -0.00771812 aromatic thioether§aThioeth§ 57 0.11713300 nitrile§Nitrile§ 58 0.04515305 double bond between carbons in the molecule center§db_C_cen§ 59 0.00000000 double bond between carbons in the molecule center attached to at least one aromatic carbon§db_C_cen_1aC§ 60 0.06798205 double bond between carbons in the molecule center attached to F,Cl,N,O§db_C_center_e§ 61 0.04544056 double bond between one carbon with exactly one neighbor and another atom§db_C_1n&?§ 62 0.05640592 double bond between carbons in a ring§db_C_r§ 63 -0.01997369 triple bond with two additional neigbors§3b_2n?§ 64 0.03608834 triple bond between one carbon with one neigbor and a carbon with two neigbors§3b_C1n&C2n§ 65 0.01041462 aromatic oxygen§aO§ 66 0.01899028 aromatic nitrogen in a five-membered ring§aN_5memr§ 67 0.01094945 aromatic nitrogen in a six-membered ring§aN_6memr§ 68 0.08262391 nitro group attached to a nonaromatic carbon§NO2_naC§ 69 0.00000000 nitro group attached to an aromatic carbon§NO2_aC§ 70 0.02542089 silicon§Si§ 71 0.07255867 silicon attached to an oxygen§Si_O§ 72 0.00000000 nitrate§Nitrate§ 73 0.00000000 phosphate triester§Ph_3_Est§ 74 0.00000000 nitrite§Nitrite§ 75 0.00000000 oxime §Oxime§ 76 0.16433550 anhydrides§Anhydr§ 77 0.00000000 Acid Chloride§Acid_Cl§ 78 0.15734010 boric acid triester§B_Acid_3_Est§ 79 0.09728301 carbonate diester§CO_2_Est§ 80 0.15372250 isocyanate§iso-Cyan§ 81 0.00000000 isothiocyanat§iso-thio-Cyan§ 82 0.09097263 Sulfolane O=S=O§Sulfolane O=S=O§ 83 0.06236420 stannane with four carbon neighbors§St_4Cn§ 84 0.00000000 arsenic dichloride attached to a carbon§As_2Cl_C§ 85 0.00000000 GeCl3 attached to carbon§Ge_C§ 86 0.00000000 germane with four carbon neighbors§Ge_4Cn§ 87 0.05363497 C=C=C; cummulated double bonds§Cum_Die§ 88 0.02473020 C=C-C=C (ring); conjugated double bonds (ring)§Conj_Die_r§ 89 0.00000000 C=C-C=C (chain); conjugated double bonds (chain)§Conj_Die_c§ 90 0.03846811 aldehyde in aromatic ring§Aldeh_r§ 91 0.00000000 Secondary amines (chain) attached to one carbons/silicons via double bond§sNH_Csi=_c§ 92 0.06365041 ketone bonded to aromatic ring§Ket_r§ 93 0.03420576 silicon attached to a chlorine or fluorine§Si_FCl§ 94 0.00000000 Peroxides§O-O§ 95 0.00000000 C#C-C#C ; conjugated triple bonds §Conj_Diy§ 96 0.00000000 cyclic anhydrides with double or aromatic bond§cAnhydr_db_ab§ 97 0.02734409 secondary amines (ring) attached to carbons/silicons§sNH_CSi_r§ 98 0.03453254 hydrazine §azine§ 99 0.00000000 Carbamate§Carb§ 100 0.00000000 urea§Urea§ 101 0.00000000 Nitrogen attached to four carbons§N_4C§ 102 0.00132310 fluorine attached to four bonded carbon with at least one Cl neighbor§F_4bC_1Cln§ 103 0.76495950 Carbonates O-C=O & -O §Cate§ 104 0.00000000 Sulfates§SO4§ 105 0.00000000 Sulfon amides, attached to N and to S with 2 double bond O§SO2N§ 106 0.00000000 imidazol(ar-5-ring)§Imdz§ 107 0.00000000 Sulfoxide §S=O§ 108 0.00000000 Thiocyanate S-C#N §CNthio§ 109 0.00000000 Carbonyl(C=O) with N attached to Carbon§Cbyl_N§ 110 0.02347069 Piperidine N-N=O §Pipdine§ 111 0.00000000 Cyanamide N-C#N §CNamide§ 112 0.00000000 Phosphite attached to only 3 Oxygens,PO3§Phite§ 113 0.00000000 Phosphine §P§ 114 0.00000000 Azene N=N §N=N§ 115 0.03603609 Isoxazole O-N= 116 0.00000000 Selenium §Se§ 117 0.00000000 Aluminum §Al§ 118 0.00000000 1,2 - Diketone (not use) §1_2_diket§ 119 0.03218288 Carbonyl attached to C with 2 or more halogens§correction§ 120 0.01144372 Carbonyl attached to two C with 2 or more halogens§correction§ 121 -0.00130233 Carbon with 3 halogens§correction§ 122 -0.03430366 Secondary Carbon with 2 halogens§correction§ 123 -0.00137982 No Hydrogens 124 -0.00271803 One Hydrogens 125 0.01132509 3/4 Ring 126 -0.00475158 5 Ring 127 0.00128230 Ortho Pair(s) 128 0.00670988 Meta Pair(s) 129 0.00000000 Para Pair(s) 130 -0.03382014 nu5 131 -0.01848152 n4_22 132 -0.02360240 n5 133 -0.02458015 n6 134 -0.03561130 C=C-C=O correction §C=C-C=O correction§ 214 0.04816803 aromatic carbon attached to three aromatic neighbors with 1bond non-aromatic §ACH_3an_1nabd§ 215 0.00028417 silicon attached to 3 neighbors not C,H §Si_C1§ 216 -0.00065355 silicon attached to 4 neighbors not C,H §Si_C0§ 217 0.06202856 Si connected to halogen correction §Si_Hal§ 3) Interaction Contributions Between Interaction Groups (interaction combination number - contribution - first interaction group - "-" second interaction group) 135 -0.43485680 OH - OH §OH - OH§ 136 0.12091660 OH - NH2 §OH - NH2§ 137 -0.03043543 OH - NH §OH - NH§ 138 0.00000000 OH - SH §OH - SH§ 139 0.00000000 OH - COOH §OH - COOH§ 140 -0.14678810 OH - EtherO §OH - EtherO§ 141 0.00000000 OH - Epox §OH - Epox§ 142 0.00000000 OH - Ester §OH - Ester§ 143 0.00000000 OH - Ketone §OH - Ketone§ 144 0.00000000 OH - Teth §OH - Teth§ 145 0.00000000 OH - CN §OH - CN§ 146 0.00000000 OH - AO §OH - AO§ 147 0.00000000 OH - AN6 §OH - AN6§ 148 0.14446970 OH(a) - OH(a) §OH(a) - OH(a)§ 149 0.00000000 OH(a) - NH2 §OH(a) - NH2§ 150 0.00000000 OH(a) - COOH §OH(a) - COOH§ 151 0.00000000 OH(a) - EtherO §OH(a) - EtherO§ 152 0.00000000 OH(a) - Ester §OH(a) - Ester§ 153 0.00000000 OH(a) - Ketone §OH(a) - Ketone§ 154 0.00000000 OH(a) - Alde §OH(a) - Alde§ 155 0.00000000 OH(a) - Nitro §OH(a) - Nitro§ 156 0.00000000 OH(a) - AN6 §OH(a) - AN6§ 157 -0.06092174 NH2 - NH2 §NH2 - NH2§ 158 0.00000000 NH2 - NH §NH2 - NH§ 159 -0.73805150 NH2 - EtherO §NH2 - EtherO§ 160 0.00000000 NH2 - Ester §NH2 - Ester§ 161 0.00000000 NH2 - Teth §NH2 - Teth§ 162 0.00000000 NH2 - Nitro §NH2 - Nitro§ 163 0.00000000 NH2 - AO §NH2 - AO§ 164 0.00000000 NH2 - AN6 §NH2 - AN6§ 165 -0.04976412 NH - NH §NH - NH§ 166 0.00000000 NH - EtherO §NH - EtherO§ 167 0.00000000 NH - Ester §NH - Ester§ 168 0.00000000 NH - Ketone §NH - Ketone§ 169 0.00000000 NH - AN6 §NH - AN6§ 170 0.00000000 SH - SH §SH - SH§ 171 0.00000000 SH - Ester §SH - Ester§ 172 0.00000000 COOH - COOH §COOH - COOH§ 173 0.00000000 COOH - EtherO §COOH - EtherO§ 174 0.00000000 COOH - Ester §COOH - Ester§ 175 0.00000000 COOH - Ketone §COOH - Ketone§ 176 -1.86609700 OCN - OCN §OCN - OCN§ 177 0.00000000 OCN - Nitro §OCN - Nitro§ 178 0.16268780 EtherO - EtherO §EtherO - EtherO§ 179 0.70741160 EtherO - Epox §EtherO - Epox§ 180 0.12827400 EtherO - Ester §EtherO - Ester§ 181 0.00000000 EtherO - Ketone §EtherO - Ketone§ 182 0.00000000 EtherO - Alde §EtherO - Alde§ 183 -0.65413630 EtherO - Teth §EtherO - Teth§ 184 0.00000000 EtherO - Nitro §EtherO - Nitro§ 185 0.74185650 EtherO - CN §EtherO - CN§ 186 0.00000000 EtherO - AO §EtherO - AO§ 187 0.00000000 Epox - Epox §Epox - Epox§ 188 0.00000000 Epox - Alde §Epox - Alde§ 189 0.36626630 Ester - Ester §Ester - Ester§ 190 0.00000000 Ester - Ketone §Ester - Ketone§ 191 0.00000000 Ester - Nitro §Ester - Nitro§ 192 0.00000000 Ester - CN §Ester - CN§ 193 0.00000000 Ester - AO §Ester - AO§ 194 1.60556400 Ketone - Ketone §Ketone - Ketone§ 195 0.00000000 Ketone - Alde §Ketone - Alde§ 196 0.00000000 Ketone - Nitro §Ketone - Nitro§ 197 0.00000000 Ketone - AtS §Ketone - AtS§ 198 0.00000000 Ketone - CN §Ketone - CN§ 199 0.00000000 Ketone - AO §Ketone - AO§ 200 0.00000000 Ketone - AN6 §Ketone - AN6§ 201 0.00000000 Alde - Alde §Alde - Alde§ 202 0.00000000 Alde - Nitro §Alde - Nitro§ 203 0.00000000 Alde - AtS §Alde - AtS§ 204 0.00000000 Alde - AO §Alde - AO§ 205 -0.86115280 Teth - Teth §Teth - Teth§ 206 0.00000000 Nitro - Nitro §Nitro - Nitro§ 207 0.00000000 AtS - CN §AtS - CN§ 208 0.13179240 AtS - AN5 §AtS - AN5§ 209 0.00000000 CN - AN6 §CN - AN6§ 210 0.02402429 AO - AN5 §AO - AN5§ 211 0.00000000 AN5 - AN5 §AN5 - AN5§ 212 -0.03232082 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