1197 Appendix C PHYSICOCHEMICAL PROPERTIES OF ORGANIC COMPOUNDS Appendix C contains the names, molecular formula, molar mass (MJ, density (pi), melting point (Tm), boiling point (Tb), vapor pressure ( P:), aqueous solubility ( Czt ), air-water partition constant (Kjaw), octanol-water partition constant (Kio,,,), and acidity constant (Kia, where appropriate) of some environmentally relevant organic chemicals. Except for density (20°C), all data are given for 25°C. The data have been collected from various data compilations (and references cited therin) including Abraham et al. (1 994a and b), Hansch et al. (1 995), Lide (1 998), Mackay et al. (1992-97), Mitchell and Jurs (1998), Montgomery (1997), and Ruelle and Kesselring (1 997a and b). Environmental Organic Chemistry, 2nd Edition. Rene P. Schwarzenbach, Philip M. Gschwend and Dieter M. Imboden Copyright 0 2003 John Wiley &L Sons, Inc.Compound Name Molecular Formula r \o 00 log p,*lPa -log q G t -logH;,, myow PK;, w calculated (experimental) Methane Ethane Propane n-Butane n-Pentane n-Hexane n-Heptane n-Octane n-Nonane n-Decane n-Undecane n-Dodecane n- Hexadecane n-Octadecane 2-Methylpropane (isobutane) C A 0 2-Methylbutane (isopentane) C5H12 2,2-Dimethylpropane (neopentane) C5H12 2,2-Dimethylbutane (neohexane) C6H14 2,2,4-Trimethylpentane (isooctane) C8H,8 2-Methylpentane (isohexane) C6H14 1.3-Butadiene 2-Methyl-I ,3-butadiene (isoprene) 1 ,4-Pentadiene Cyclopentene Cyclopentane 1 ,4-Cyclohexadiene Cyclohexene Cyclohexane 1 -Hexene Methylcyclohexane C4H6 C5H8 C5H8 C5 H 8 C5H10 C6H10 C6H12 C6H12 C7H14 16.0 30.1 44.1 58.1 72.2 86.2 100.2 11 4.2 128.3 142.3 156.3 170.3 226.4 254.4 n-Alkanes -1 82.5 -1 83.3 -1 89.7 0.58 (L) -138.4 0.63 -1 29.7 0.66 -95.0 0.68 -90.6 0.70 -56.8 0.72 -51 .O 0.73 -29.7 0.74 -25.6 0.75 -9.6 0.77 18.2 0.78 28.2 -1 64.0 -88.6 -42.1 -0.5 36.1 69.0 98.4 125.7 150.8 174.1 195.9 21 6.3 287.0 31 6.1 Branched A/kanes 58.1 0.56 (L) -159.4 -11.7 72.2 0.62 -159.9 27.9 72.2 0.59 (L) -16.6 9.5 86.2 0.64 -153.8 60.1 86.2 0.65 -99.8 49.7 11 4.2 0.69 -107.4 99.2 54.1 68.1 68.1 68.1 70.1 80.1 82.1 84.2 84.2 98.2 Unsaturated and Ahicychic ffydrocarbons 0.62 (L) 0.68 0.66 0.77 0.74 0.85 0.81 0.78 0.67 0.77 -1 08.9 -1 46.0 -1 48.3 -1 35.1 -92.9 -49.2 -1 03.5 6.5 -1 39.8 -1 26.6 -4.4 34.0 26.0 44.2 49.2 81.5 83.0 80.7 63.4 100.6 7.45 6.61 5.98 5.40 4.83 4.30 3.79 3.26 2.76 2.24 1.72 1.19 -0.73 -1.78 5.56 4.96 5.24 4.45 4.63 3.81 5.45 4.86 5.00 4.70 4.63 3.95 4.07 4.10 4.40 3.79 2.82 (1 bar) 2.69 (1 bar) 2.85 (1 bar) 2.98 (1 bar) 3.25 3.83 4.53 5.20 5.77 6.42 -1.43 -1.30 -1.46 -1.58 -1.69 -1 -74 -1.93 -2.07 -2.14 -2.27 7.52 -2.32 7.80 -0.68 8.08 -0.09 1.09 1.81 2.36 2.89 3.39 4.00 4.66 5.15 5.65 6.25 3.07 (1 bar) -1.68 2.82 3.18 -1.75 3.34 (1 bar) -1.95 3.11 3.80 -1.86 3.60 3.65 -1.89 3.42 4.67 -2.09 1.86 2.04 2.08 2.09 2.64 2.03 2.60 3.17 3.22 3.81 -0.47 -0.51 -0.69 -0.40 -0.88 0.41 -0.28 -0.89 -1.22 -1.21 1.99 2.05 3.00 2.30 2.86 3.44 3.40 3.88A/ky/a fed Benzenes 0.88 5.5 0.87 -95.0 0.86 -95.0 0.91 -31 .O 0.88 -25.2 0.86 -47.8 0.86 13.3 0.86 -99.6 0.86 -96.6 0.89 -25.4 0.88 -43.8 0.88 -44.7 0.88 -83.8 0.86 -62.4 0.86 -88.0 0.86 -75.0 0.87 -58.0 0.91 -6.3 0.84 79.5 0.86 -78.3 0.86 -61 .O 166.7 Benzene Methylbenzene (toluene) Ethylbenzene Vinylbenzene (styrene) 1 ,PDimethylbenzene (0-xylene) 1,3-Dimethylbenzene (m-xylene) 1,4-Dimethylbenzene (p-xylene) n-Propylbenzene lsopropylbenzene 1,2,3-TrimethyIbenzene 1,2,4-Trimethylbenzene 1,3,5-Trimethylbenzene 1 -Ethyl-2-methylbenzene 1 -Ethyl-4-methylbenzene n-Butylbenzene s-Butylbenzene f-Butylbenzene 1,2,3,4-Tetramethylbenzene 1,2,4,5-Tetramethylbenzene n-Pentylbenzene n-Hexylbenzene Hexamethylbenzene lndane Naphthalene 1 -Methylnaphthalene 2-Methylnaphthalene Acenaphthene Acenaphthylene Fluorene C6H6 C,H8 C8HlO C8HlO C8HlO C8HlO ‘gHl2 ‘gH12 ‘SH12 ‘gHl2 ‘gH12 ‘gH12 ‘gHl2 ‘10H14 ClOH14 C10H14 C10H14 C10H14 C11H16 C12H18 C12H18 C9H10 C l OH8 C ll H l O C ll H l O C l 2H10 C12H8 C13HlO 78.1 92.2 106.2 104.2 106.2 106.2 106.2 120.2 120.2 120.2 120.2 120.2 120.2 120.2 134.2 134.2 134.2 134.2 134.2 148.3 162.3 162.3 80.1 11 0.6 136.2 145.1 144.4 139.1 138.1 159.2 154.2 176.1 169.4 164.7 165.2 162.0 183.0 174.0 169.0 205.0 195.9 202.2 226.0 265.0 4.10 3.57 3.09 2.94 2.95 3.04 3.07 2.65 2.79 2.30 2.42 2.52 2.52 2.60 2.15 2.40 2.46 1.65 1 .I1 1.65 1.13 -0.80 Po&cyc/ic Aromatic Hydrocarbons and Re/afed Compounds 118.2 0.96 -51.4 178.0 2.30 128.2 1.16 80.2 218.0 1.05 142.2 1.02 -22.0 244.0 0.92 142.2 1.01 35.0 241.0 0.95 154.2 1.05 96.2 278.0 -0.51 152.2 0.90 92.5 270.0 -0.05 166.2 1.20 116.0 295.0 -1.02 1.65 2.22 2.80 2.53 2.75 2.82 2.77 3.34 3.33 3.23 3.33 3.38 3.20 3.10 3.95 3.73 3.60 4.58 4.59 5.20 5.84 3.03 3.60 3.71 3.75 4.61 4.59 4.94 0.65 0.60 0.50 0.93 0.69 0.53 0.55 0.40 0.27 0.86 0.65 0.50 0.67 0.69 0.29 0.26 0.33 0.70 0.15 0.06 1.35 (0.65 exp.) (0.62 exp.) (0.47 exp.) (0.92 exp.) (0.68 exp.) (0.52 exp.) (0.54 exp.) 1.06 1.74 1.76 1.69 2.29 1.85 2.47 (1.72 exp.) (2.28 exp.) (2.39 exp.) 2.17 2.69 3.20 2.95 3.16 3.30 3.27 3.69 3.66 3.60 3.65 3.42 3.53 3.63 4.38 4.44 4.11 4.00 4.10 4.90 5.52 4.75 3.33 3.33 3.87 3.99 4.20 4.00 4.32 w w W WCompound Name r 0 0 Molecular fY P, Trn r, -1ogy,, logK;ow PK;, N Formula (g.mol-I) (gem") ("C) ("C) log p,*lPa -log qCt calculated (experimental) Phenanthrene Anth racene Fluoranthene Pyrene Benzo(a)anthracene Chrysene Benzo(a)pyrene Perylene C hloromethane Dichloromethane Trichloromethane Tetrachloromethane 1 ,I -Dichloroethane 1,2-Dichloroethane 1 , I ,1-Trichloroethane l11,2-Trichloroethane 1,1,2,2-Tetrachloroethane Pentachloroethane Hexachloroethane C hloroethene 1 , I -Dichloroethene c14H10 C14H10 C16H10 C16H10 C18HlZ C,8H,Z CZOHIZ C,OH,Z CH3CI CH,CI, CHCI, CCI, CZH4C'Z CZH4C1Z CZH3C13 CZH3C13 CZHZC14 C,HCI, CzH3CI cZc16 CZHZCIZ CZHZCIZ CZHZC', 178.2 178.2 202.3 202.3 228.3 228.3 252.3 252.3 50.5 84.9 119.4 153.8 99.0 99.0 133.4 133.4 167.9 202.3 236.7 62.5 96.9 96.9 96.9 0.98 101.0 339.0 1.25 217.5 341.0 1.25 110.5 384.0 1.27 156.0 403.0 1.25 160.6 437.5 1.28 255.0 448.0 176.5 496.0 277.0 503.0 CMoriated C,- to C4-Compouna's 0.92 (L) 1.33 1.48 1.59 1.18 1.25 1.34 1.44 1.60 1.68 2.09 0.91 (L) 1.22 1.27 1.27 -97.7 -95.1 -63.3 -23.0 -97.3 -35.5 -31.4 -37.0 -40.8 -29.0 187.5 -1 53.8 -1 22.0 -81 .O -50.0 -24.2 40.1 61.4 76.7 57.3 83.6 73.9 11 3.6 146.3 160.8 187.5 -1 3.7 31.7 60.0 48.0 -1.66 -3.01 -2.91 -3.09 -4.60 -6.22 -6.15