Rarey-Nannoolal - Estimation of Vapor 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, D. (2008) Fluid Phase Equilib., 269(1-2), 117-133. 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 Parameter a -0.176055 2) Group Contribution Values (Group number - contribution) 1 0.0133063 methyl group attached to nonaromatic atoms (not N,O,F,Cl)§CH3_na_ne§ 2 0.0918000 methyl group attached to nonaromatic atom of the type N,O,F,Cl§CH3_na_e§ 3 0.0501939 methyl group attached to aromatic atom§CH3_a§ 4 0.0546564 CH2 in a chain§CH2_c§ 5 0.0457437 CH in a chain§CH_c§ 6 -0.0317531 C in a chain§C_c§ 7 0.0378485 CH2/CH/C in a chain attached to F,Cl,O,N§CH2/CH/C_c_e§ 8 0.0961386 CH2/CH/C in a chain attached to aromatic carbon§CH2/CH/C_c_aC§ 9 0.0222573 CH2 in a ring§CH2_r§ 10 0.0328162 CH in a ring§CH_r§ 11 0.0048500 C in a ring§C_r§ 12 0.0236411 CH2/CH/C in a ring attached to F,Cl,O,N (in chain)§CH2/CH/C_r_e§ 13 0.0498237 CH2/CH/C in a ring attached to O,N in a ring§CH2/CH/C_r_er§ 14 -0.0036950 CH2/CH/C in a ring attached to aromatic carbon§CH2/CH/C_r_aC§ 15 0.0327177 ACH (aromatic carbon with two aromatic neighboring atoms)§ACH_2an§ 16 0.0698796 aromatic carbon attached to two aromatic carbon and NOT O,N,Cl,F§ACH_2aC_ne§ 17 0.0415534 aromatic carbon attached to two aromatic carbon and O,N,Cl,F§ACH_2aC_e§ 18 0.0437191 aromatic carbon attached to three aromatic neighbors§ACH_3an§ 19 0.0795429 fluorine attached to nonaromatic carbon/silicon§F_naCSi§ 20 0.0512880 fluorine attached to double bonded carbon/silicon§F_dbCSi§ 21 0.0420887 fluorine attached to four bonded carbon with at least one F neighbor§F_4bC_1Fn§ 22 0.0569998 fluorine attached to carbon with at least one F,Cl neighbor§F_C_1FCln§ 23 0.1421060 fluorine attached to four bonded carbon with at least two F,Cl neighbor§F_4bC_2FCln§ 24 0.0459652 fluorine attached to aromatic carbon§F_aC§ 25 0.0936679 chlorine attached to noaromatic carbon/silicon§Cl_naCSi§ 26 0.0678082 chlorine attached to carbon with one F,Cl-neighbor§Cl_C_1FCln§ 27 0.0559304 chlorine attached to a carbon which has at least two F,Cl neighbors§Cl_C_2FCln§ 28 0.0460435 chlorine attached to aromatic carbon§Cl_aC§ 29 0.0849162 chlorine attached to double bonded carbon§Cl_dbC§ 30 0.1049291 bromine attached to nonaromatic carbon/silicon§Br_naCSi§ 31 -0.0401837 bromine attached to aromatic carbon§Br_aC§ 32 0.1343501 iodine attached to carbon/silicon§I_CSi§ 33 0.7193666 tertiary hydroxyl function attached to carbon/silicon§tOH_CSi§ 34 0.7584218 secondary hydroxyl function attached to carbon/silicon chain§sOH_CSi§ 35 0.7007226 primary hydroxyl function attached to carbon/silicon chain§pOH_CSi§ 36 0.7560824 primary hydroxyl function attached to carbon/silicon for shorter chains§OH_CSi_short§ 37 0.4418437 hydroxyl function attached to aromatic carbon§OH_aC§ 38 0.1084964 ether oxygen§Eth_O§ 39 0.2869731 epoxide§Epox§ 40 0.2519212 primary amine attached to nonaromatic carbon/silicon§pNH2_naCSi§ 41 0.3617760 primary amine attached to aromatic carbon§pNH2_aC§ 42 0.1937667 secondary amines (chain) attached to carbons/silicons§sNH_Csi_c§ 43 -0.1027252 tertiary amine attached to carbons/silicons§tN_CSi§ 44 1.0741000 carboxylic acid§COOH§ 45 0.3557381 ester in a chain§Est_c§ 46 0.3505184 formic acid ester§F_acid_Est§ 47 0.2928046 ester in a ring (lactone)§Est_r§ 48 0.2692471 amide with two substituents attached to the nitrogen§Am_2s_N§ 49 0.7369540 amide with one substituent attached to the nitrogen§Am_1s_N§ 50 1.2160700 amide with no substituents§Am_0s_N§ 51 0.2558480 ketone§Ket§ 52 0.2529059 aldehyde in Chain§Aldeh§ 53 0.1232143 thiol or mercaptane attached to carbon§Thio/Merc_C§ 54 0.1273380 thioether§ThioEth§ 55 0.2222789 disulfide§diSU§ 56 0.0201604 aromatic thioether§aThioeth§ 57 0.2261873 nitrile§Nitrile§ 58 0.0864601 double bond between carbons in the molecule center§db_C_cen§ 59 0.2242238 double bond between carbons in the molecule center attached to at least one aromatic carbon§db_C_cen_1aC§ 60 0.1349382 double bond between carbons in the molecule center attached to F,Cl,N,O§db_C_center_e§ 61 0.0342541 double bond between one carbon with exactly one neighbor and another atom§db_C_1n&?§ 62 0.0974210 double bond between carbons in a ring§db_C_r§ 63 0.2066665 triple bond with two additional neigbors§3b_2n?§ 64 0.1280247 triple bond between one carbon with one neigbor and a carbon with two neigbors§3b_C1n&C2n§ 65 0.0488839 aromatic oxygen§aO§ 66 0.3750486 aromatic nitrogen in a five-membered ring§aN_5memr§ 67 0.1263340 aromatic nitrogen in a six-membered ring§aN_6memr§ 68 0.3758217 nitro group attached to a nonaromatic carbon§NO2_naC§ 69 0.2382066 nitro group attached to an aromatic carbon§NO2_aC§ 70 0.0028992 silicon§Si§ 71 0.0093624 silicon attached to an oxygen§Si_O§ 72 0.6035347 nitrate§Nitrate§ 73 0.6620582 phosphate triester§Ph_3_Est§ 74 0.5109666 nitrite§Nitrite§ 75 1.3174360 oxime §Oxime§ 76 0.6813525 anhydrides§Anhydr§ 77 0.5641116 Acid Chloride§Acid_Cl§ 78 0.3913697 boric acid triester§B_Acid_3_Est§ 79 0.3182350 carbonate diester§CO_2_Est§ 80 0.4358446 isocyanate§iso-Cyan§ 81 0.2186012 isothiocyanat§iso-thio-Cyan§ 82 0.3815945 Sulfolane O=S=O§Sulfolane O=S=O§ 83 0.0802735 stannane with four carbon neighbors§St_4Cn§ 84 0.2313919 arsenic dichloride attached to a carbon§As_2Cl_C§ 85 0.1869204 GeCl3 attached to carbon§Ge_C§ 86 0.0485026 germane with four carbon neighbors§Ge_4Cn§ 87 0.1683007 C=C=C; cummulated double bonds§Cum_Die§ 88 0.1085277 C=C-C=C (ring); conjugated double bonds (ring)§Conj_Die_r§ 89 0.2137165 C=C-C=C (chain); conjugated double bonds (chain)§Conj_Die_c§ 90 0.1831130 aldehyde in aromatic ring§Aldeh_r§ 91 1.1781950 Secondary amines (chain) attached to one carbons/silicons via double bond§sNH_Csi=_c§ 92 0.1583258 ketone bonded to aromatic ring§Ket_r§ 93 -0.0473420 silicon attached to a chlorine or fluorine§Si_FCl§ 94 0.1867950 Peroxides§O-O§ 95 0.3922006 C#C-C#C ; conjugated triple bonds §Conj_Diy§ 96 0.5951778 cyclic anhydrides with double or aromatic bond§cAnhydr_db_ab§ 97 0.2687081 secondary amines (ring) attached to carbons/silicons§sNH_CSi_r§ 98 0.1833467 hydrazine §azine§ 99 0.6129546 Carbamate§Carb§ 100 0.2589924 urea§Urea§ 101 -0.3164392 Nitrogen attached to four carbons§N_4C§ 102 0.0640566 fluorine attached to four bonded carbon with at least one Cl neighbor§F_4bC_1Cln§ 103 0.6602247 Carbonates O-C=O & -O §Cate§ 104 0.5547941 Sulfates§SO4§ 105 0.4207591 Sulfon amides, attached to N and to S with 2 double bond O§SO2N§ 106 0.0000000 imidazol(ar-5-ring)§Imdz§ 107 -0.2372124 Sulfoxide §S=O§ 108 0.0000000 Thiocyanate S-C#N §CNthio§ 109 0.0000000 Carbonyl(C=O) with N attached to Carbon§Cbyl_N§ 110 0.0370590 Piperidine N-N=O §Pipdine§ 111 0.3194879 Cyanamide N-C#N §CNamide§ 112 0.0000000 Phosphite attached to only 3 Oxygens,PO3§Phite§ 113 0.1188412 Phosphine §P§ 114 0.0000000 Azene N=N §N=N§ 115 0.3051341 Isoxazole O-N= 116 0.1915058 Selenium §Se§ 117 0.4235251 Aluminum §Al§ 118 0.0000000 1,2 - Diketone (not use) §1_2_diket§ 119 0.0343545 Carbonyl attached to C with 2 or more halogens§correction§ 120 0.0025030 Carbonyl attached to two C with 2 or more halogens§correction§ 121 -0.0833326 Carbon with 3 halogens§correction§ 122 -0.0644854 Secondary Carbon with 2 halogens§correction§ 123 -0.1259208 No Hydrogens 124 -0.0472962 One Hydrogens 125 0.0339765 3/4 Ring 126 -0.0070982 5 Ring 127 -0.0450531 Ortho Pair(s) 128 -0.0032036 Meta Pair(s) 129 0.0000000 Para Pair(s) 130 -0.0206706 nu5 131 -0.0363170 n4_22 132 -0.0011994 n5 133 0.1237433 n6 134 -0.0159694 C=C-C=O correction §C=C-C=O correction§ 214 0.0869450 aromatic carbon attached to three aromatic neighbors with 1bond non-aromatic §ACH_3an_1nabd§ 215 -0.0665670 silicon attached to 3 neighbors not C,H §Si_C1§ 216 -0.0811543 silicon attached to 4 neighbors not C,H §Si_C0§ 217 0.0367574 Si connected to halogen correction §Si_Hal§ 3) Interaction Contributions Between Interaction Groups (interaction combination number - contribution - first interaction group - "-" second interaction group) 135 -0.5615153 OH - OH §OH - OH§ 136 1.0676660 OH - NH2 §OH - NH2§ 137 0.0424825 OH - NH §OH - NH§ 138 0.0000000 OH - SH §OH - SH§ 139 0.0000000 OH - COOH §OH - COOH§ 140 -0.7995332 OH - EtherO §OH - EtherO§ 141 -0.6182760 OH - Epox §OH - Epox§ 142 -1.7976930 OH - Ester §OH - Ester§ 143 -1.1815990 OH - Ketone §OH - Ketone§ 144 0.0000000 OH - Teth §OH - Teth§ 145 1.4312430 OH - CN §OH - CN§ 146 1.1320400 OH - AO §OH - AO§ 147 0.0000000 OH - AN6 §OH - AN6§ 148 -0.0976205 OH(a) - OH(a) §OH(a) - OH(a)§ 149 0.0000000 OH(a) - NH2 §OH(a) - NH2§ 150 0.0000000 OH(a) - COOH §OH(a) - COOH§ 151 -0.7516676 OH(a) - EtherO §OH(a) - EtherO§ 152 0.5484352 OH(a) - Ester §OH(a) - Ester§ 153 0.0000000 OH(a) - Ketone §OH(a) - Ketone§ 154 0.0000000 OH(a) - Alde §OH(a) - Alde§ 155 0.0000000 OH(a) - Nitro §OH(a) - Nitro§ 156 0.0000000 OH(a) - AN6 §OH(a) - AN6§ 157 1.0858320 NH2 - NH2 §NH2 - NH2§ 158 -0.2067811 NH2 - NH §NH2 - NH§ 159 -0.1982791 NH2 - EtherO §NH2 - EtherO§ 160 -1.6764770 NH2 - Ester §NH2 - Ester§ 161 0.0000000 NH2 - Teth §NH2 - Teth§ 162 1.6590340 NH2 - Nitro §NH2 - Nitro§ 163 0.0000000 NH2 - AO §NH2 - AO§ 164 0.0000000 NH2 - AN6 §NH2 - AN6§ 165 -0.3071018 NH - NH §NH - NH§ 166 0.0654421 NH - EtherO §NH - EtherO§ 167 0.0000000 NH - Ester §NH - Ester§ 168 0.0000000 NH - Ketone §NH - Ketone§ 169 0.0000000 NH - AN6 §NH - AN6§ 170 0.2403037 SH - SH §SH - SH§ 171 0.0000000 SH - Ester §SH - Ester§ 172 -2.6017090 COOH - COOH §COOH - COOH§ 173 0.0000000 COOH - EtherO §COOH - EtherO§ 174 0.0000000 COOH - Ester §COOH - Ester§ 175 -0.7878563 COOH - Ketone §COOH - Ketone§ 176 -3.9291300 OCN - OCN §OCN - OCN§ 177 0.0000000 OCN - Nitro §OCN - Nitro§ 178 0.1446074 EtherO - EtherO §EtherO - EtherO§ 179 1.1189580 EtherO - Epox §EtherO - Epox§ 180 -0.2257802 EtherO - Ester §EtherO - Ester§ 181 1.9812980 EtherO - Ketone §EtherO - Ketone§ 182 0.3627540 EtherO - Alde §EtherO - Alde§ 183 -1.4250170 EtherO - Teth §EtherO - Teth§ 184 0.0000000 EtherO - Nitro §EtherO - Nitro§ 185 0.7433353 EtherO - CN §EtherO - CN§ 186 0.0000000 EtherO - AO §EtherO - AO§ 187 -3.7488180 Epox - Epox §Epox - Epox§ 188 0.0000000 Epox - Alde §Epox - Alde§ 189 0.9203138 Ester - Ester §Ester - Ester§ 190 1.5941640 Ester - Ketone §Ester - Ketone§ 191 0.0000000 Ester - Nitro §Ester - Nitro§ 192 0.1081305 Ester - CN §Ester - CN§ 193 1.5903210 Ester - AO §Ester - AO§ 194 -1.2700830 Ketone - Ketone §Ketone - Ketone§ 195 0.0000000 Ketone - Alde §Ketone - Alde§ 196 0.0000000 Ketone - Nitro §Ketone - Nitro§ 197 0.0000000 Ketone - AtS §Ketone - AtS§ 198 0.0000000 Ketone - CN §Ketone - CN§ 199 0.0000000 Ketone - AO §Ketone - AO§ 200 0.0000000 Ketone - AN6 §Ketone - AN6§ 201 0.9467309 Alde - Alde §Alde - Alde§ 202 0.0000000 Alde - Nitro §Alde - Nitro§ 203 0.0000000 Alde - AtS §Alde - AtS§ 204 0.7053049 Alde - AO §Alde - AO§ 205 0.8383372 Teth - Teth §Teth - Teth§ 206 -1.5013550 Nitro - Nitro §Nitro - Nitro§ 207 0.0000000 AtS - CN §AtS - CN§ 208 0.6750414 AtS - AN5 §AtS - AN5§ 209 0.9944996 CN - AN6 §CN - AN6§ 210 0.1355896 AO - AN5 §AO - AN5§ 211 0.0000000 AN5 - AN5 §AN5 - AN5§ 212 -0.0296785 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