Rarey-Moller - 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 Moller B., Rarey J., Ramjugernath D. (2008) J.Mol.Liq., 143, 1, 52 63. 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 9.47970 2) Group Contribution Values (Group number - contribution - group abbreviation - group description) 1 -0.03206 -CH3 Methyl group attached to a non-aromatic non-electronegative atom 2 0.12260 -CH3 Methyl group attached to a non-aromatic electronegative atom 3 -0.03718 -CH3 Methyl group attached to an aromatic atom 4 0.07558 -CH2- CH2 in a chain 5 0.10049 >CH- CH in a chain 6 0.01643 >C< C in a chain 7 0.13265 -CH2- CH2 in a chain attached to an electronegative atom 8 0.13629 -CH< CH in a chain attached to an electronegative atom 9 -0.02810 >C< C in a chain attached to an electronegative atom 10 -0.02275 -CH2- CH2 in a ring 11 0.07517 >CH- CH in a ring 12 0.15009 >C< C in a ring 13 0.02864 -C=C< Double bonded carbon in a ring with 2 carbon neighbours 14 0.13765 >CH- CH in a ring attached to an electronegative atom 15 -0.07267 >C< C in a ring attached to an electronegative atom 16 0.00691 -CH(a)< CH in an aromatic ring 17 0.13222 >C(a)< C in an aromatic ring 18 0.24600 >C(a)< C in an aromatic ring attached to an electronegative atom 19 -0.00328 =C(a)< Aromatic carbon attached to three aromatic neighbours 20 0.00313 -CH=C- Double bonded carbon in a chain with only 1 carbon neighbour 21 0.00168 >C=C< Double bond between carbons in a ring 22 -0.01393 -CtC- Triple bond between 2 carbons in a chain 24 0.08216 -CH2(r)-en CH2 in a ring attached to an electronegative carbon 25 -0.04184 CH# Carbon triple bonded to another carbon at the end of a chain 26 -0.00815 CH2= Double bonded carbon at the end of a chain/ring 27 0.00711 -C=C- Double bonded carbon in a chain with 2 carbon neighbours 29 -0.10527 -CH3 Methyl group attached to a ring carbon 31 0.08052 >C=C=C< C=C=C; cummulated double bonds 32 -0.00190 >C=C-C=C< C=C-C=C (ring); conjugated double bonds (ring) 33 0.04120 >C=C-C=C< C=C-C=C (chain); conjugated double bonds (chain) 34 0.00991 -C#C-C#C- C#C-C#C; conjugated triple bonds 35 0.01909 F- Fluorine attached to nonaromatic carbon 36 0.07029 F-C= Fluorine attached to double bonded carbon 37 -0.11552 F-C(a) Fluorine attached to aromatic carbon 38 0.07450 F-C-1Halo Flourine attached to a carbon with one other halogen atom 39 0.06602 F-C-2Halo Flourine attached to a carbon with two other halogen atoms 40 0.02294 Cl- Chlorine attached to noaromatic carbon 41 -0.24456 Cl-C(a) Chlorine attached to aromatic carbon 42 0.05474 Cl-C= Chlorine attached to double bonded carbon 43 -0.00101 Cl-C-1Halo Chlorine attached to a carbon with one other halogen atom 44 0.02263 Cl-C-2Halo Chlorine attached to a carbon with two other halogen atoms 45 -0.06190 Br- Bromine attached to nonaromatic carbon 46 -0.23289 Br-C(a) Bromine attached to aromatic carbon 47 -0.01350 I- Iodine attached to carbon 48 2.35370 C(a)-COOH Aromatic COOH 49 -0.32187 -OH (n=<4) OH Group attached to a small molecule (n =< 4) 50 0.68415 C(a)-OH Aromatic OH 51 0.10973 -O- Ether oxygen 52 0.21686 -O- Aromatic oxygen 53 0.81213 -COOH (n=<9) COOH Group attached to a small molecule (n =< 9) 54 0.52436 -COO- Ester in a chain 55 0.50096 -COO- Formic acid ester 56 0.49674 -COO- Ester in a ring (lactone) 57 0.11377 >C=O Ketone bonded to aromatic ring 58 -0.03413 >C=O Ketone 59 0.35027 -CHO Aldehyde in Chain 60 0.25675 -CHO Aldehyde attached to an aromatic ring 61 0.49248 O=C(-O-)2 Carbonate diester 62 0.79979 -CO-O-CO- Anhydrides 63 0.92784 -CO-O-CO- Cyclic anhydrides with double or aromatic bond 64 -0.05484 >(OC2)< Epoxide 65 1.72030 -O-O- Peroxides 66 0.49696 -OCOO- Carbonates O-C=O & -O 67 -0.27172 >C=O Carbonyl(C=O) with S attached to Carbon 68 0.40287 >C=O Urea 69 3.64989 -OCON< Carbamate 70 2.13114 -CONH< Amide with no substituents 71 1.54292 -CONH< Amide with one substituent attached to the nitrogen 72 0.45925 -CONH< Amide with two substituents attached to the nitrogen 73 0.19590 OCN- Isocyanate 74 2.54770 ONC- Oxime 75 0.29689 NO2- Nitro group attached to a nonaromatic carbon 76 0.15037 NO2- Nitro group attached to an aromatic carbon 77 -0.32857 NO2- Nitrite 78 0.50042 -ON= Isoxazole O-N=C 79 0.79232 NO3- Nitrate 80 -0.05227 NH2- Primary amine attached to nonaromatic carbon/silicon 81 0.29860 NH2- Primary amine attached to aromatic carbon 82 0.38441 -NH- Secondary amines (chain) attached to carbons/silicons 83 -0.02889 N=N Azene N=N 84 -0.22854 -N< Tertiary amine attached to carbons/silicons 85 -1.16781 >N< Nitrogen attached to four carbons 86 0.82002 =N- Secondary amines (chain) attached to one carbons/silicons via double bond 87 0.73215 =N- Aromatic nitrogen in a five-membered ring 88 0.25193 =N- Aromatic nitrogen in a six-membered ring 89 -0.04392 -CtN (n=<12) CN Group attached to a small molecule (n =< 12) 92 0.05020 -N< tertiary amines attached to aromatic carbon 93 0.54934 -NH- Secondary amines (ring) attached to carbons/silicons 94 0.27388 -NH- secondary amines attached to aromatic carbons/silicons 95 0.65259 P(O)O3- Phosphate triester 96 -0.04561 >P< Phosphine 97 -0.15853 PO3- Phosphite attached to only 3 Oxygens 98 0.00689 -S-S- Disulfide 99 -0.00787 -SH Thiol or mercaptane attached to carbon 100 -0.06540 -S- Thioether 101 -0.13637 -S- Aromatic thioether 102 -0.37725 -SO2- Sulfolane O=S=O 103 0.24770 -SO4- Sulfates 104 0.17994 -SO2N< Sulfon amides attached to N and to S with 2 double bond O 105 0.52729 >S=O Sulfoxide 106 0.01696 SCN- Isothiocyanat 107 0.43352 >SO3 Sulfate with one oxygen replaced by another atom 108 0.48426 >Se< Selenium 109 0.33997 AsCl2- Arsenic dichloride attached to a carbon 110 0.13794 >Sn< Stannane with four carbon neighbors 111 0.46251 B(O-)3 Boric acid triester 113 0.30163 COCl- Acid Chloride 114 0.23913 GeCl3- GeCl3 attached to carbon 115 0.40216 >Ge< Germane with four carbon neighbors 116 0.18079 Fe-Si< Flourine attached to a silicon atom 117 -0.04326 Cl-Si< Chlorine attached to a silicon atom 118 -0.16653 Br-Si< Bromine attached to a silicon atom 119 1.27845 I-Si< Iodine attached to a silicon atom 120 -0.27218 -SiH3 Silane Group 121 0.27766 -SiH2- Primary Silicon Group 122 -0.27220 -SiH< Secondary Silicon Group 123 0.09298 >Si< Tertiary Silicon Group 124 0.18974 -SiH3 Silane Group attached to an elecromagnetic atom 125 0.11733 >Si< Silicon Atoms bonded to elecromagnetic atoms 127 0.21806 SiH2 SiH2 attached to electronegative atoms 128 0.03309 SiH SiH attached to electronegative atoms 129 -0.03374 CH3-Si Methyl group attached to a Silicon atom 130 0.93778 >N-N< A hydrazine functional group 131 0.01164 >CH(r)-C(r)< CH in a ring bonded to a Carbon in a different ring 132 0.08205 C(a)-C(r) < Aromatic carbon bonded to a carbon in a ring 133 0.15828 C(a)-C(a) 2 Aromatic carbons chain bonded 134 0.01669 >C(r)=C(k) Carbon in a ring double bonded to a carbon outside the chain 135 -0.10077 C(a)-r-C(a) Aromatic carbon bonded to an aromatic carbon in a ring 136 0.03314 C(k)-C(r)-3C(r)Ring carbon attached to 3 other ring carbons and a chain carbon 137 0.17291 C-4C(r) Ring carbon attached to 4 other ring carbons 138 0.27831 C(a)-C= Aromatic carbon attached to a double bonded carbon 139 -0.00851 C(r)_3C(r)_en Ring Carbon bonded to 3 other ring carbons and an en atom 140 -0.29163 C2-N-C(r) Cyclic Tertiary Amines 141 0.45450 -OCN(a) IsoCyanate attached to an aromatic carbon 142 -0.14041 N-N_C2 Hydrazine with 2 carbon neighbours 143 0.69585 N-N_C Hydrazine with 1 carbon neighbours 144 0.03436 Br-C-1Halo Bromine attached to a Carbon with one other halogen atom 145 -0.06034 Br-C-2Halo Bromine attached to a Carbon with two other halogen atom 146 0.12369 Br-C= Bromine attached to a double bonded carbon 148 0.05489 F-C=(1 Halo) Flourine attached to a double bonded carbon with one other halogen atom 149 0.10733 Cl-C=(1 Halo) Chlorine attached to a double bonded carbon with one othe halogen atom 150 -0.19495 no H No hydrogen atoms 151 -0.04827 one H one Hydrogen atom 153 -0.04853 -OH (n>4) OH Group attached to a large molecule (n > 4) 154 0.07874 -C#N (n>12) CN Group attached to a large molecule (n>12) 155 0.08306 -COOH (n>9) COOH Group attached to a large molecule (n > 9) 170 -0.03682 Alkenes group constant 171 0.58091 Alkynes group constant 172 0.71842 Ketone group constant 173 0.70573 Epoxy group constant 174 -0.45738 IsoCyanate group constant 175 6.27492 Short OH group constant (n=<4) 176 5.24404 Long OH group constant (n>4) 177 0.84041 Primary amine group constant 179 0.56132 Short CN group constant (n=<12) 180 -1.04824 Long CN group constant (n>12) 181 -2.57882 Short COOH group constant (n=<9) 182 3.92182 Long COOH group constant (n>9) 3) List of size dependent groups Alkenes 170, 26, 20, 27, 31, 33, 21, 13, 32, 134 Alkynes 171, 25, 22, 34 Ketones 172, 58 Epoxy 173, 64 Isocyanate 174, 73 Short OH 175, 49 Long OH 176, 153 Primary Amine 177, 80 Short CN 179, 89 Long CN 180, 154 Short COOH 181, 53 Long COOH 182, 155 4) Interaction Contributions Between Interaction Groups (interaction combination number - contribution - first interaction group - "-" second interaction group) 200 -4.71956 Alcohol - Alcohol Interaction 201 -3.88115 Alcohol - 1 Amime Interaction 202 -8.95373 Alcohol - 2 Amine Interaction 203 -10.16458 Alcohol - Thiol Interaction 205 -14.35895 Alcohol - Ether Interaction 207 -20.46935 Alcohol - Ester Interaction 208 -20.17369 Alcohol - Ketone Interaction 210 1.28492 Alcohol - Cyan Interaction 220 10.17517 1 Amime - 1 Amime Interaction 221 -2.35759 1 Amime - 2 Amine Interaction 224 4.87158 1 Amime - Ether Interaction 226 -17.71899 1 Amime - Ester Interaction 230 -10.30558 1 Amime - Aromatic O Interaction 232 33.03490 1 Amime - Alcohol (a) Interaction 237 5.60601 1 Amime - Nitro(a) Interaction 239 -2.61666 2 Amine - 2 Amine Interaction 242 -0.38331 2 Amine - Ether Interaction 257 3.76376 Thiol - Thiol Interaction 267 2.97641 Thiol - Alcohol (a) Interaction 274 -61.22494 Carboxy - Carboxy Interaction 286 -50.44323 Carboxy - Aromatic S Interaction 290 0.39710 Ether - Ether Interaction 291 11.11875 Ether - Epox Interaction 292 1.12699 Ether - Ester Interaction 293 -16.97401 Ether - Ketone Interaction 294 -13.78509 Ether - ThioEther Interaction 295 1.38626 Ether - Cyan Interaction 298 -12.48454 Ether - Alcohol (a) Interaction 299 -2.94131 Ether - Aldehyde Interaction 303 -2.64771 Ether - Nitro(a) Interaction 304 -32.29329 Ether - Iso Cyan(a) Interaction 305 -8.30210 Epox - Epox Interaction 319 0.80055 Ester - Ester Interaction 320 0.00307 Ester - Ketone Interaction 322 4.79222 Ester - Cyan Interaction 323 12.27720 Ester - Aromatic O Interaction 324 34.90694 Ester - 6 N Ring Interaction 325 -25.39290 Ester - Alcohol (a) Interaction 326 1.20149 Ester - Aldehyde Interaction 332 0.47824 Ketone - Ketone Interaction 334 12.53967 Ketone - Cyan Interaction 344 -5.49026 ThioEther - ThioEther Interaction 355 3.87689 Cyan - Cyan Interaction 357 6.79035 Cyan - 6 N Ring Interaction 368 1.94212 Aromatic O - Aldehyde Interaction 371 -0.78283 Aromatic O - 5 N Ring Interaction 374 1.43116 6 N Ring - 6 N Ring Interaction 375 -17.96727 6 N Ring - Alcohol (a) Interaction 382 -0.52433 Alcohol (a) - Alcohol (a) Interaction 389 7.87563 Aldehyde - Aldehyde Interaction 395 -102.82720 Iso Cyan - Iso Cyan Interaction 401 -2.84572 Aromatic S - 5 N Ring Interaction 404 -21.83168 5 N Ring - 5 N Ring Interaction 407 -9.95224 Nitro(a) - Nitro(a) Interaction 408 357.52880 Nitro(a) - Iso Cyan(a) Interaction 409 -11.99540 Iso Cyan(a) - Iso Cyan(a) Interaction 5) Interaction Groups (name of interaction group - list of groups belonging to this interaction group) 1 OH Alcohol 49 153 2 NH2 1 Amime 80 81 3 NH 2 Amine 82 93 94 4 SH Thiol 99 5 COOH Carboxy 53 155 6 EtherO Ether 51 7 Epox Epox 64 8 ester Ester 54 55 56 9 ketone Ketone 58 57 10 Teth ThioEther 100 11 CN Cyan 89 154 12 AO Aromatic O 52 13 AN6 6 N Ring 88 14 OH(a) Alcohol (a) 50 15 Alde Aldehyde 59 60 16 OCN Iso Cyan 73 17 AtS Aromatic S 101 18 AN5 5 N Ring 87 19 Nitro(a) Nitro(a) 76 20 OCN(a) Iso Cyan(a) 141