Environmental Organic Chemistry, Third Edition. By René P. Schwarzenbach, Philip M. Gschwend, and Dieter M. Imboden.


© 2016 John Wiley & Sons, Inc. Published 2016 by John Wiley & Sons, Inc.
Appendix C, Table C1. Physicochemical Properties of Organic Compounds
Physiochemical Properties Abraham Parameters

Vapor
Pressure Acidity Refractive Index McGowan Molar Hexadecane–Air
Aqueous Solubility at Air–Water Partition Octanol–Water Partition at 293K Volume Partition Constant
Molecular at 25°C constant Dipolarity/ H-Bond
Abbreviation/ Weight Molecular Composition Density at 20oC (Pa) 25°C (mol Lw-1) Constant at 25°C (Lw La-1) Constant at 25°C (Lw Lo-1) at 25°C (cm3 mol-1)/100 Polarizability H-Bond Donor Acceptor (cm3 mol-1)/100 at 25°C (La Lh-1)
Compound Synonym Formula (g mol ) -1
C H Br Cl F I N O P S Si g cm -3 o
Tm ( C) o
Tb ( C) log pi* -log Cwsat -log Kaw log Kow pKa E S A B V L
Water H 20 18.02 2 1 0.998 0.0 100.0 15.70 1.33 0.45 0.82 0.35 0.17 0.26

n-Alkanes & Branched Alkanes

Methane CH4 16.04 1 4 -182.5 -164.0 7.45 2.82 (1 bar) -1.43 1.09 0.00 0.00 0.00 0.00 0.25 -0.32
Ethane C 2H 6 30.07 2 6 -183.3 -88.6 6.61 2.69 (1 bar) -1.30 1.81 0.00 0.00 0.00 0.00 0.39 0.49
Propane C 3H 8 44.10 3 8 -189.7 -42.1 5.98 2.85 (1 bar) -1.46 2.36 0.00 0.00 0.00 0.00 0.53 1.05
n-Butane C4H10 58.12 4 10 0.58 (L) -138.4 -0.5 5.40 2.98 (1 bar) -1.58 2.89 0.00 0.00 0.00 0.00 0.67 1.62
n-Pentane C5H12 72.15 5 12 0.63 -129.7 36.1 4.83 3.25 -1.69 3.39 0.00 0.00 0.00 0.00 0.81 2.16
n-Hexane C6H14 86.18 6 14 0.66 -95.0 69.0 4.30 3.83 -1.74 4.00 0.00 0.00 0.00 0.00 0.95 2.67
n-Heptane C7H16 100.20 7 16 0.68 -90.6 98.4 3.79 4.53 -1.93 4.66 0.00 0.00 0.00 0.00 1.09 3.17
n-Octane C8H18 114.23 8 18 0.70 -56.8 125.7 3.26 5.20 -2.07 5.15 0.00 0.00 0.00 0.00 1.24 3.68
n-Nonane C9H20 128.26 9 20 0.72 -51.0 150.8 2.76 5.77 -2.14 5.65 0.00 0.00 0.00 0.00 1.38 4.18
n-Decane C10H22 142.28 10 22 0.73 -29.7 174.1 2.24 6.42 -2.27 6.25 0.00 0.00 0.00 0.00 1.52 4.69
n-Dodecane C12H26 170.34 12 26 0.75 -9.6 216.3 1.19 7.52 -2.32 0.00 0.00 0.00 0.00 1.80 5.70
n-Hexadecane C16H34 226.44 16 34 0.77 18.2 287.0 -0.73 7.80 -0.68 0.00 0.00 0.00 0.00 2.36 7.63
n-Octadecane C18H38 254.50 18 38 0.78 28.2 316.1 -1.78 8.08 -0.09 0.00 0.00 0.00 0.00 2.64 8.70
2,2,4-Trimethylpentane isooctane C8H18 114.23 8 18 0.69 -107.4 99.2 3.81 4.67 -2.09 0.00 0.00 0.00 0.00 1.24 3.11

Unsaturated and Alicyclic Hydrocarbons

Cyclopentane C5H10 70.13 5 10 0.74 -92.9 49.20 4.63 2.64 -0.88 3.00 0.26 0.00 0.00 0.00 0.70 2.48
Cyclohexene C6H10 82.15 6 10 0.81 -103.5 83.0 4.07 2.60 -0.28 2.86 0.40 0.08 0.00 0.07 0.80 2.95
Cyclohexane C6H12 84.16 6 12 0.78 6.5 80.70 4.10 3.17 -0.89 3.44 0.31 0.00 0.00 0.00 0.85 2.96
1-Hexene C6H12 84.16 6 12 0.67 -139.8 63.40 4.40 3.22 -1.22 3.40 0.08 0.08 0.00 0.07 0.91 2.57
Methylcyclohexane C7H14 98.19 7 14 0.77 -126.6 100.60 3.79 3.81 -1.21 3.88 0.24 0.00 0.00 0.00 0.99 3.32

Alkylated Benzenes
Benzene Bz C 6H 6 78.11 6 6 0.88 5.5 80.10 4.10 1.65 0.65 2.17 0.61 0.52 0.00 0.14 0.72 2.79
(0.65 exp.)
Methylbenzene
toluene C 7H 8 92.14 7 8 0.87 -95.0 110.60 3.57 2.22 0.60 2.69 0.60 0.52 0.00 0.14 0.86 3.33
(0.62 exp.)

Ethylbenzene C8H10 106.17 8 10 0.86 -95.0 136.20 3.09 2.80 0.50 3.20 0.60 0.51 0.00 0.15 1.00 3.78
(0.47 exp.)

Vinylbenzene styrene C 8H 8 104.15 8 8 0.91 -31.0 145.10 2.94 2.53 0.93 2.95 0.85 0.65 0.00 0.16 0.96 3.86
(0.92 exp.)

1,2-Dimethylbenzene o-xylene C8H10 106.17 8 10 0.88 -25.2 144.40 2.95 2.75 0.69 3.16 0.66 0.56 0.00 0.16 1.00 3.94
(0.68 exp.)

1,3-Dimethylbenzene m-xylene C8H10 106.17 8 10 0.86 -47.8 139.10 3.04 2.82 0.53 3.30 0.62 0.52 0.00 0.16 1.00 3.84
(0.52 exp.)

1,4-Dimethylbenzene p-xylene C8H10 106.17 8 10 0.86 13.3 138.10 3.07 2.77 0.55 3.27 0.61 0.52 0.00 0.16 1.00 3.84
(0.54 exp.)

n-Propylbenzene C9H12 120.19 9 12 0.86 -99.6 159.20 2.65 3.34 0.40 3.69 0.60 0.50 0.00 0.15 1.14 4.23
1,2,3-Trimethylbenzene C9H12 120.19 9 12 0.89 -25.4 176.10 2.30 3.23 0.86 3.60 0.73 0.61 0.00 0.19 1.14 4.57
1,2,4-Trimethylbenzene C9H12 120.19 9 12 0.88 -43.8 169.40 2.42 3.33 0.65 3.65 0.68 0.56 0.00 0.19 1.14 4.41
n-Butylbenzene C10H14 134.22 10 14 0.86 -88.0 183.0 2.15 3.95 0.29 4.38 0.60 0.51 0.00 0.15 1.28 4.73
n-Pentylbenzene C11H16 148.25 11 16 0.86 -78.3 202.2 1.65 4.59 0.15 4.90 0.60 0.51 0.00 0.15 1.42 5.23
n-Hexylbenzene C12H18 162.27 12 18 0.86 -61.0 226.0 1.13 5.20 0.06 5.52 0.60 0.50 0.00 0.15 1.56 5.72

Polycylic Aromatic Hydrocarbons and Related Compounds

Naphthalene C10H8 128.17 10 8 1.16 80.2 218.0 1.05 3.60 1.73 3.38 1.24 0.87 0.00 0.18 1.09 5.20
1-Methylnaphthalene C11H10 142.20 11 10 1.02 -22.0 244.0 0.92 3.71 1.76 3.87 1.34 0.90 0.00 0.20 1.23 5.79
2-Methylnaphthalene C11H10 142.20 11 10 1.01 35.0 241.0 0.95 3.75 1.69 3.99 1.30 0.88 0.00 0.20 1.23 5.77
Acenaphthene C12H10 154.21 12 10 1.05 96.2 278.0 -0.51 4.61 2.24 3.95 1.60 1.04 0.00 0.20 1.26 6.47
Acenaphthylene C12H8 154.21 12 10 0.90 92.5 270.0 -0.05 4.59 2.41 3.85 1.56 1.11 0.00 0.20 1.22 6.18
Fluorene C13H10 166.22 13 10 1.20 116.0 295.0 -1.02 4.94 2.44 4.14 1.66 1.12 0.00 0.25 1.36 6.92
Phenanthrene C14H10 178.23 14 10 0.98 101.0 339.0 -1.66 5.20 2.76 4.47 1.94 1.25 0.00 0.24 1.45 7.58
Anthracene C14H10 178.23 14 10 1.25 217.5 341.0 -3.01 6.60 2.69 4.57 1.98 1.28 0.00 0.27 1.45 7.57
Fluoranthene C16H10 202.26 16 10 1.25 110.5 384.0 -2.91 5.96 3.27 4.98 2.31 1.47 0.00 0.29 1.58 8.75
Pyrene C16H10 202.26 16 10 1.27 156.0 403.0 -3.09 6.16 3.27 5.01 2.28 1.44 0.00 0.25 1.58 8.78
Benzo(a)anthracene C18H12 228.29 18 12 1.25 160.6 437.5 -4.60 7.32 3.00 5.83 2.99 1.70 0.00 0.33 1.82 10.29
Chrysene C18H12 228.29 18 12 1.28 255.0 448.0 -6.22 8.05 3.82 5.67 2.65 1.66 0.00 0.21 1.82 10.04
Benzo(a)pyrene C20H12 252.31 20 12 176.5 496.0 -6.15 8.14 4.51 6.05 3.63 1.82 0.00 0.31 1.95 11.47

Chlorinated C1- to C4- Compounds

Chloromethane CH3Cl 50.49 1 3 1 0.92 (L) -97.7 -24.2 5.76 0.98 (1bar) 0.42 0.91 0.25 0.43 0.00 0.08 0.37 1.16
Environmental Organic Chemistry, Third Edition. By René P. Schwarzenbach, Philip M. Gschwend, and Dieter M. Imboden.
© 2016 John Wiley & Sons, Inc. Published 2016 by John Wiley & Sons, Inc.
Appendix C, Table C1. Physicochemical Properties of Organic Compounds
Physiochemical Properties Abraham Parameters

Vapor
Pressure Acidity Refractive Index McGowan Molar Hexadecane–Air
Aqueous Solubility at Air–Water Partition Octanol–Water Partition at 293K Volume Partition Constant
Molecular at 25°C constant Dipolarity/ H-Bond
Abbreviation/ Weight Molecular Composition Density at 20oC (Pa) 25°C (mol Lw-1) Constant at 25°C (Lw La-1) Constant at 25°C (Lw Lo-1) at 25°C (cm3 mol-1)/100 Polarizability H-Bond Donor Acceptor (cm3 mol-1)/100 at 25°C (La Lh-1)
Compound Synonym Formula (g mol ) -1
C H Br Cl F I N O P S Si g cm -3 o
Tm ( C) o
Tb ( C) log pi* -log Cwsat -log Kaw log Kow pKa E S A B V L
Dichloromethane CH2Cl2 84.93 1 2 2 1.33 -95.1 40.1 4.76 0.70 0.93 1.31 0.39 0.57 0.10 0.05 0.49 2.02
(0.97 exp.)

Trichloromethane CHCl3 119.38 1 1 3 1.48 -63.3 61.4 4.40 1.15 0.84 1.95 0.43 0.49 0.15 0.02 0.62 2.48
(0.82 exp.)

Tetrachloromethane CCl4 153.82 1 4 1.59 -23.0 76.7 4.16 2.27 -0.04 2.77 0.46 0.38 0.00 0.00 0.74 2.82
(0.05 exp.)
Chloroethane C2H5Cl 1.05 (1 bar) 0.35
64.51 2 5 1 0.92 (L) -138.0 12.3 5.20 1.43 0.22 0.40 0.00 0.10 0.51 1.68
1,1-Dichloroethane C2H4Cl2 98.96 2 4 2 1.18 -97.3 57.3 4.49 1.29 0.61 1.79 0.32 0.49 0.10 0.10 0.64 2.32
(0.62 exp.)

1,2-Dichloroethane C2H4Cl2 98.96 2 4 2 1.25 -35.5 83.6 4.05 1.07 1.27 1.46 0.42 0.64 0.10 0.11 0.64 2.57
(1.30 exp.)

1,1,1-Trichloroethane C2H3Cl3 133.40 2 3 3 1.34 -31.4 73.9 4.22 2.01 -0.16 2.49 0.37 0.41 0.00 0.09 0.76 2.73
(0.15 exp.)

1,1,2-Trichloroethane C2H3Cl3 133.40 2 3 3 1.44 -37.0 113.6 3.60 1.47 1.32 2.34 0.50 0.68 0.13 0.08 0.76 3.29
(1.40 exp.)

1,1,2,2-Tetrachloroethane C2H2Cl4 167.85 2 2 4 1.60 -40.8 146.3 2.90 1.71 1.78 2.39 0.60 0.76 0.16 0.12 0.88 3.80
(1.85 exp.)

Pentachloroethane C2HCl5 202.29 2 1 5 1.68 -29.0 160.8 2.79 2.61 0.99 3.22 0.65 0.66 0.17 0.06 1.00 4.27
Hexachloroethane C2Cl6 236.74 2 6 2.09 187.5 187.5 1.70 3.68 1.01 3.93 0.68 0.68 0.00 0.00 1.12 4.72
Chloroethene vinyl chloride C2H3Cl 62.50 2 3 1 0.91 (L) -153.8 -13.7 5.55 1.35 (1 bar) -0.04 1.27 0.26 0.38 0.00 0.05 0.47 1.40
(-0.05 exp.)

1,1-Dichloroethene C2H2Cl2 96.94 2 2 2 1.22 -122.0 31.7 4.90 1.59 -0.10 1.48 0.36 0.34 0.00 0.05 0.59 2.11
(-0.03 exp.)

cis-1,2-Dichloroethene C2H2Cl2 96.94 2 2 2 1.27 -81.0 60.0 4.45 1.28 0.66 1.86 0.44 0.61 0.11 0.05 0.59 2.44
(0.79 exp.)

C2H2Cl2 96.94 2 2 2 1.27 -50.0 48.0 4.61 1.19 0.59 2.09 0.43 0.41 0.09 0.05 0.59 2.28
trans-1,2-Dichloroethene
(0.46 exp.)

Trichloroethene TCE C2HCl3 131.39 2 1 3 1.46 -73.0 87.0 4.00 2.08 0.31 2.42 0.52 0.37 0.08 0.03 0.71 3.00
(0.40 exp.)

Tetrachloroethene PCE C2Cl4 165.83 2 4 1.62 -22.4 121.1 3.40 3.07 -0.08 2.88 0.64 0.44 0.00 0.00 0.84 3.58
(0.12 exp.)

Brominated and Iodated C1- and C2-Compounds

Methylbromide bromomethane CH3Br 94.94 1 3 1 1.68 (L) -93.6 3.6 5.34 0.79 (1bar) 0.35 1.19 0.37 0.43 0.00 0.10 0.42 1.63
Dibromomethane CH2Br2 173.83 1 2 2 2.50 -52.6 96.7 3.81 1.18 1.40 1.88 0.72 0.69 0.11 0.07 0.60 2.89
(1.20 exp.)

Tribromomethane CHBr3 252.73 1 1 3 2.89 8.3 149.6 2.86 1.91 1.62 2.67 0.97 0.68 0.15 0.06 0.77 3.78
(1.72 exp.)

1,2-Dibromoethane C2H4Br2 187.86 2 4 2 2.18 9.8 131.5 3.21 1.63 1.55 1.96 0.75 0.76 0.10 0.17 0.74 3.38
Bromoethene C2H3Br 106.95 2 3 1 1.49 (L) -139.5 15.8 5.15 1.57 0.56 0.50 0.00 0.07 0.52 1.85
Iodomethane CH3I 141.94 1 3 1 2.28 -66.5 42.5 4.73 1.01 0.66 1.51 0.68 0.43 0.00 0.12 0.51 2.07
(0.65 exp.)

Iodoethane C 2 H 5I 155.97 2 5 1 1.94 -111.0 72.4 4.26 1.60 0.53 2.00 0.64 0.40 0.00 0.14 0.65 2.57

Mixed Halogenated C1- and C2-Compounds

Bromochloromethane CH2BrCl 129.38 1 2 1 1 1.93 -88.0 68.1 4.29 0.94 1.16 1.41 0.54 0.80 0.01 0.06 0.55 2.45
Bromodichloromethane CHBrCl2 163.83 1 1 1 2 1.97 -57.1 90.0 3.82 1.55 1.01 2.10 0.59 0.69 0.10 0.04 0.67 2.89

Chlorobenzenes
Chlorobenzene C6H5Cl 112.56 6 5 1 1.11 -45.2 132.0 3.20 2.39 0.80 2.78 0.72 0.65 0.00 0.07 0.84 3.66
(0.82 exp.)

1,2-Dichlorobenzene C6H4Cl2 147.00 6 4 2 1.30 -17.0 180.0 2.30 3.05 1.04 3.40 0.87 0.78 0.00 0.02 0.96 4.52
(1.00 exp.)

1,3-Dichlorobenzene C6H4Cl2 147.00 6 4 2 1.29 -24.7 173.0 2.45 3.08 0.86 3.47 0.85 0.73 0.00 0.00 0.96 4.41
(0.82 exp.)

1,4-Dichlorobenzene C6H4Cl2 147.00 6 4 2 1.25 53.1 174.0 2.05 3.30 1.04 3.45 0.83 0.75 0.00 0.00 0.96 4.44
(1.10 exp.)

1,2,3-Trichlorobenzene C6H3Cl3 181.45 6 3 3 1.69 52.0 218.5 1.45 3.94 1.01 4.14 1.03 0.86 0.00 0.00 1.08 5.42
1,2,4-Trichlorobenzene C6H3Cl3 181.45 6 3 3 1.45 17.0 213.5 1.58 3.78 1.03 4.06 0.98 0.81 0.00 0.00 1.08 5.25
1,3,5-Trichlorobenzene C6H3Cl3 181.45 6 3 3 1.39 63.5 208.0 1.50 4.53 0.36 4.19 0.98 0.73 0.00 0.00 1.08 5.05
1,2,3,4-Tetrachlorobenzene C6H2Cl4 215.89 6 2 4 1.86 47.5 254.0 0.75 4.69 0.95 4.64 1.18 0.92 0.00 0.00 1.21 6.17
1,2,3,5-Tetrachlorobenzene C6H2Cl4 215.89 6 2 4 1.86 54.5 246.0 1.00 4.79 0.60 4.66 1.16 0.85 0.00 0.00 1.21 5.92
1,2,4,5-Tetrachlorobenzene C6H2Cl4 215.89 6 2 4 1.86 140.0 243.0 -0.14 5.23 1.30 4.72 1.16 0.86 0.00 0.00 1.21 5.93
Pentachlorobenzene C6HCl5 250.34 6 1 5 1.83 86.0 277.0 -0.66 5.58 1.47 5.18 1.33 0.92 0.00 0.00 1.33 6.63
Hexachlorobenzene C6Cl6 284.78 6 6 2.08 230.0 322.0 -2.60 7.55 1.44 5.80 1.49 0.99 0.00 0.00 1.45 7.39
Environmental Organic Chemistry, Third Edition. By René P. Schwarzenbach, Philip M. Gschwend, and Dieter M. Imboden.
© 2016 John Wiley & Sons, Inc. Published 2016 by John Wiley & Sons, Inc.
Appendix C, Table C1. Physicochemical Properties of Organic Compounds
Physiochemical Properties Abraham Parameters

Vapor
Pressure Acidity Refractive Index McGowan Molar Hexadecane–Air
Aqueous Solubility at Air–Water Partition Octanol–Water Partition at 293K Volume Partition Constant
Molecular at 25°C constant Dipolarity/ H-Bond
Abbreviation/ Weight Molecular Composition Density at 20oC (Pa) 25°C (mol Lw-1) Constant at 25°C (Lw La-1) Constant at 25°C (Lw Lo-1) at 25°C (cm3 mol-1)/100 Polarizability H-Bond Donor Acceptor (cm3 mol-1)/100 at 25°C (La Lh-1)
Compound Synonym Formula (g mol ) -1
C H Br Cl F I N O P S Si g cm -3 o
Tm ( C) o
Tb ( C) log pi* -log Cwsat -log Kaw log Kow pKa E S A B V L
(1.54 exp.)

Polychlorinated Biphenyls (PCBs), Selected Cogeners

Biphenyl C12H10 154.21 12 10 0.87 71.0 255.9 0.11 4.34 1.93 4.01 1.36 0.99 0.00 0.22 1.32 6.01
2-Chlorobiphenyl (CBP) PCB 1 C12H9Cl 188.66 12 9 1 0.98 34.0 274.0 -0.30 4.54 1.55 4.53 1.48 1.07 0.00 0.20 1.44 6.34
4-CBP PCB 3 C12H9Cl 188.66 12 9 1 0.98 77.7 291.0 -0.57 5.19 1.77 4.61 1.50 1.05 0.00 0.18 1.44 6.96
2,2'-CBP PCB 4 C12H8Cl2 223.10 12 8 2 1.05 61.0 -0.58 5.35 1.62 4.97 1.60 1.22 0.00 0.20 1.57 6.82
2,4-CBP PCB 7 C12H8Cl2 223.10 12 8 2 1.05 24.4 -0.60 5.25 1.74 5.30 1.62 1.20 0.00 0.18 1.57 7.04
2,4'-CBP PCB 8 C12H8Cl2 223.10 12 8 2 1.05 45.0 -1.10 5.35 2.14 5.10 1.62 1.20 0.00 0.18 1.57 7.20
4,4'-CBP PCB 15 C12H8Cl2 223.10 12 8 2 1.05 148.5 -2.30 6.57 2.12 5.21 1.64 1.18 0.00 0.16 1.57 7.58
2,2',5-CBP PCB 18 C12H7Cl3 257.55 12 7 3 1.15 44.0 -0.84 5.80 1.43 5.60 1.75 1.35 0.00 0.17 1.69 7.48
2,4,4'-CBP PCB 28 C12H7Cl3 257.55 12 7 3 1.15 57.5 -1.70 6.20 1.89 5.71 1.76 1.33 0.00 0.15 1.69 7.90
2,4,5-CBP PCB 29 C12H7Cl3 257.55 12 7 3 1.15 78.5 -1.95 6.26 2.08 5.67 1.76 1.35 0.00 0.17 1.69 7.72
2,2',4,4'-CBP PCB 47 C12H6Cl4 291.99 12 6 4 1.20 41.5 -2.00 6.51 1.88 5.94 1.88 1.48 0.00 0.15 1.81 8.23
2,2',5,5'-CBP PCB 52 C12H6Cl4 291.99 12 6 4 1.20 86.5 -2.30 6.99 1.70 5.83 1.90 1.48 0.00 0.15 1.81 8.14
3,3',4,4'-CBP PCB 77 C12H6Cl4 291.99 12 6 4 1.20 180.0 7.47 6.31 1.94 1.44 0.00 0.11 1.81 9.21
2,2',3,4,5'-CBP PCB 87 C12H5Cl5 326.44 12 5 5 1.28 112.0 -3.52 7.91 2.00 6.37 2.04 1.61 0.00 0.13 1.94 9.05
2,2',4,5,5'-CBP PCB 101 C12H5Cl5 326.44 12 5 5 1.28 77.0 -2.96 7.51 1.83 6.34 2.04 1.61 0.00 0.13 1.94 8.87
2,2',4,4',5,5'-CBP PCB 153 C12H4Cl6 360.88 12 4 6 103.5 -3.92 8.55 1.76 6.75 2.17 1.74 0.00 0.11 2.06 9.59
2,2',3,4,4',5,5'-CBP PCB 180 C12H3Cl7 395.32 12 3 7 109.5 2.36 7.18 2.30 1.87 0.00 0.09 2.18 10.42

Miscellaneous Polychlorinated Compounds

a-hexachlorocyclohexane α–HCH C6H6Cl6 290.83 6 6 6 158.0 –2.52 5.28 3.63 3.81 1.45 1.20 0.00 0.47 1.58 7.34
b-hexachlorocyclohexane β–HCH C6H6Cl6 290.83 6 6 6 309.5 –4.40 6.46 4.33 3.80 1.45 1.18 0.12 0.58 1.58 7.63
g-hexachlorocyclohexane lindane, γ-HCH C6H6Cl6 290.83 6 6 6 112.9 –2.15 4.60 3.94 3.78 1.45 1.28 0.00 0.50 1.58 7.57

p,p'-DDT C14H9Cl5 354.49 14 9 5 1.55 109.0 260.0 –4.70 7.80 3.30 6.36 1.81 1.76 0.00 0.16 2.22 10.02
p,p'-DDE C14H8Cl4 318.03 14 8 4 89.0 –3.20 6.90 2.69 5.70 1.80 1.40 0.06 0.14 2.05 9.73
p,p'-DDD C14H10Cl4 320.04 14 10 4 109.5 193.0 –3.90 6.80 3.49 5.50 1.76 1.71 0.02 0.22 2.10 9.88

Aliphatic Ethers
Dimethyl ether C 2 H 6O 46.07 2 6 1 0.67 -141.5 -24.8 5.77 (1.40 exp.) 0.10 0.27 0.00 0.41 0.45 1.29
Diethyl ether C4H10O 74.12 4 10 1 0.71 -116.3 34.5 4.85 0.05 1.49 0.89 0.04 0.25 0.00 0.45 0.73 2.02
Methyl-t-butyl-ether MTBE C5H12O 88.15 5 12 1 0.74 -109.0 55.2 4.51 0.34 1.54 0.94 0.02 0.21 0.00 0.59 0.87 2.38
Di-n-propyl ether C6H14O 102.18 6 14 1 0.75 -123.2 90.1 3.92 1.50 0.97 2.03 0.08 0.25 0.00 0.45 1.01 2.95
Di-isopropyl ether C6H14O 102.18 6 14 1 0.73 -85.5 68.5 4.30 1.10 0.98 1.52 -0.06 0.16 0.00 0.58 1.01 2.53
n-Butyl-ethyl ether C6H14O 102.18 6 14 1 0.75 -103.0 92.2 3.90 1.20 1.29 2.03 0.03 0.25 0.00 0.45 1.01 2.99
D-n-butyl ether C8H18O 130.23 8 18 1 0.77 -95.2 140.3 2.95 2.75 0.69 3.21 0.00 0.25 0.00 0.45 1.29 3.92
Diphenylether C12H10O 170.21 12 10 1 26.9 258.0 0.48 3.97 1.94 4.21 1.22 1.08 0.00 0.20 1.38 6.29

Miscellaneous Ethers Including Epoxides

Ethylene oxide epoxyethane C 2 H 4O 44.05 2 4 1 0.87 -111.0 10.7 5.16 -0.93 (1bar) -0.30 0.25 0.74 0.07 0.32 0.34 1.37
Propylene oxide epoxypropane C 3 H 6O 58.08 3 6 1 0.83 -112.1 34.2 4.85 -0.91 0.03 0.24 0.74 0.07 0.35 0.48 1.78
Tetrahydrofuran C 4 H 8O 72.11 4 8 1 0.89 -108.5 66.0 4.33 miscible (2.55 exp.) 0.46 0.29 0.52 0.00 0.48 0.62 2.64
1,4-Dioxane C4H8O2 88.11 4 8 2 1.03 11.0 101.1 3.70 miscible (3.71 exp.) -0.27 0.33 0.75 0.00 0.64 0.68 2.87
1-Chloro-2,3-epoxypropane epichlorohydrin C3H5ClO 57.07 3 5 1 1.18 -57.2 116.2 3.36 0.15 2.88 0.30
Methoxybenzene anisole C 7 H 8O 108.14 7 8 1 0.99 -37.5 153.6 2.67 1.80 1.92 2.11 0.71 0.75 0.00 0.29 0.92 3.89
Ethoxybenzene phenetole C8H10O 122.17 8 10 1 1.07 -31.0 169.5 2.31 2.18 1.90 2.51 0.68 0.70 0.00 0.32 1.06 4.24
Styrene oxide C 8 H 8O 120.15 8 8 1 1.05 -35.6 194.1 1.60 1.63 3.16 1.55

Polychlorinated Dibenzo-p-Dioxins (PCDDs), Selected Congeners

Dibenzo-p-dioxin DD C12H8O2 184.19 12 8 2 123.0 283.5 -1.26 5.33 2.32 4.30
1-CDD C12H7ClO2 218.64 12 7 1 2 105.5 315.5 -1.92 5.72 2.59 4.90
2,7-DCDD C12H6Cl2O2 253.08 12 6 2 2 210.0 373.5 -3.92 7.83 2.48 5.70
1,2,3,4-TCDD C12H4Cl4O2 321.97 12 4 4 2 190.0 419.0 -5.20 8.77 2.82 6.60
2,3,7,8-TCDD C12H4Cl4O2 321.97 12 4 4 2 305.0 446.5 -6.70 10.22 2.87 6.80
1,2,3,4,7-PCDD C12H3Cl5O2 356.42 12 3 5 2 196.0 464.7 -7.05 9.48 3.96 7.40
1,2,3,4,7,8-HCDD C12H2Cl6O2 390.86 12 2 6 2 273.0 487.7 -8.29 10.94 3.74 7.80
Octachloro-DD C12Cl8O2 459.75 12 8 2 322.0 510.0 -10.00 12.79 3.60 8.20

Polychlorinated Dibenzofurans (PCDFs), Selected Congeners

Dibenzofuran DF C12H8O 168.19 12 8 1 86.5 287.0 -0.52 4.55 2.36 4.31 1.41 1.02 0.00 0.17 1.34
2,8-DCDF C12H6Cl2O 237.08 12 6 2 1 184.0 375.0 -3.41 7.21 2.59 5.44
2,3,7,8-TCDF C12H4Cl4O 305.97 12 4 4 1 227.0 438.0 -5.70 8.86 3.23 6.10
2,3,4,7,8-PCDF C12H3Cl5O 340.42 12 3 5 1 196.0 464.7 -6.46 9.16 3.87 6.50
1,2,3,4,7,8-HCDF C12H2Cl6O 374.86 12 2 6 1 225.5 487.7 -7.50 10.66 3.23 7.00
Environmental Organic Chemistry, Third Edition. By René P. Schwarzenbach, Philip M. Gschwend, and Dieter M. Imboden.
© 2016 John Wiley & Sons, Inc. Published 2016 by John Wiley & Sons, Inc.
Appendix C, Table C1. Physicochemical Properties of Organic Compounds
Physiochemical Properties Abraham Parameters

Vapor
Pressure Acidity Refractive Index McGowan Molar Hexadecane–Air
Aqueous Solubility at Air–Water Partition Octanol–Water Partition at 293K Volume Partition Constant
Molecular at 25°C constant Dipolarity/ H-Bond
Abbreviation/ Weight Molecular Composition Density at 20oC (Pa) 25°C (mol Lw-1) Constant at 25°C (Lw La-1) Constant at 25°C (Lw Lo-1) at 25°C (cm3 mol-1)/100 Polarizability H-Bond Donor Acceptor (cm3 mol-1)/100 at 25°C (La Lh-1)
Compound Synonym Formula (g mol ) -1
C H Br Cl F I N O P S Si g cm -3 o
Tm ( C) o
Tb ( C) log pi* -log Cwsat -log Kaw log Kow pKa E S A B V L
Octachloro-DF C12Cl8O2 459.75 12 8 2 258.0 537.0 -9.30 11.58 4.11 8.00

Alkylated Phenols
Phenol Ph C 6 H 6O 94.11 6 6 1 1.05 40.9 181.8 1.79 0.005 4.59 1.44 9.95 0.81 0.89 0.60 0.30 0.78 3.77
(4.79 exp.)

2-Methylphenol o-cresol C 7 H 8O 108.14 7 8 1 1.05 30.7 191.0 1.60 0.61 4.18 2.07 10.28 0.84 0.86 0.52 0.30 0.92 4.22
(4.30 exp.)

3-Methylphenol m-cresol C 7 H 8O 108.14 7 8 1 1.03 11.9 202.1 1.30 0.67 4.42 1.98 10.05 0.82 0.88 0.57 0.34 0.92 4.31
4-Methylphenol p-cresol C 7 H 8O 108.14 7 8 1 1.03 35.2 201.9 1.20 0.75 4.44 1.93 10.25 0.82 0.87 0.57 0.31 0.92 4.31
(4.49 exp.)

4-Ethylphenol C8H10O 122.17 8 10 1 1.03 47.0 219.0 0.80 1.18 4.40 2.50 10.00 0.80 0.90 0.55 0.36 1.06 4.74
2,6-Dimethylphenol C8H10O 122.17 8 10 1 1.13 49.0 203.0 1.28 1.29 3.70 2.36 10.63 0.84 0.80 0.39 0.39 1.06 4.68
(3.56 exp.)

3,4-Dimethylphenol C8H10O 122.17 8 10 1 0.98 65.1 227.3 -0.07 1.40 5.06 2.23 10.34 0.83 0.86 0.56 0.35 1.06 4.98
3,5-Dimethylphenol C8H10O 122.17 8 10 1 0.97 63.4 221.7 0.01 1.40 2.35 2.35 10.15 0.82 0.76 0.68 0.36 1.06 4.86
2,4,6-Trimethylphenol C9H12O 136.19 9 12 1 72.0 221.0 0.82 2.10 3.47 2.73 10.90 0.86 0.79 0.37 0.44 1.20
4-n-Butylphenol C10H14O 150.22 10 14 1 0.98 22.0 248.0 2.31 3.64 0.80 0.88 0.55 0.37 1.34 5.64
4-t-Butylphenol C10H14O 150.22 10 14 1 99.0 238.0 0.08 2.11 4.20 3.14 9.90 0.81 0.91 0.56 0.40 1.34 5.26
4-n-Nonylphenol C15H24O 220.35 15 24 1 1.51 96.0 295.0 -1.15 4.64 2.89 5.76 2.04
2,2-Bis(4-hydroxyphenyl)-propane bisphenol A C15H16O2 228.29 15 16 2 160.0 360.5 2.88 3.32 9.56 1.61 1.56 0.99 0.91 1.86 9.60

Chlorinated Phenols
2-Chlorophenol C6H5ClO 128.56 6 5 1 1 1.26 9.8 175.2 2.50 0.65 3.24 2.19 8.44 0.85 0.88 0.32 0.31 0.90 4.18
3-Chlorophenol C6H5ClO 128.56 6 5 1 1 1.25 32.6 214.0 1.54 0.69 4.16 2.48 8.98 0.91 1.06 0.69 0.15 0.90 4.77
4-Chlorophenol C6H5ClO 128.56 6 5 1 1 1.31 42.7 219.0 1.27 0.68 4.43 2.42 9.29 0.92 1.08 0.67 0.20 0.90 4.78
2,4-Dichlorophenol C6H4Cl2O 163.00 6 4 2 1 1.38 43.7 213.0 1.20 1.57 3.61 3.09 7.85 0.96 0.82 0.54 0.17 1.02 4.90
2,4,5-Trichlorophenol C6H3Cl3O 197.45 6 3 3 1 1.50 68.4 262.0 0.62 2.22 3.55 3.90 6.91 1.07 0.92 0.73 0.10 1.14 5.73
2,4,6-Trichlorophenol C6H3Cl3O 197.45 6 3 3 1 69.5 243.5 0.37 2.37 3.65 3.67 6.19 1.01 0.80 0.68 0.15 1.14 5.66
2,3,4,5-Tetrachlorophenol C6H2Cl4O 231.89 6 2 4 1 117.0 -1.00 3.15 4.24 4.87 6.35 1.17 0.88 0.70 0.13 1.27 6.35
2,3,4,6-Tetrachlorophenol C6H2Cl4O 231.89 6 2 4 1 69.5 -0.55 3.10 3.84 4.45 5.40 1.27
Pentachlorophenol C6HCl5O 266.34 6 1 5 1 1.98 189.3 -2.04 4.15 4.28 5.24 4.83 1.22 0.86 0.61 0.09 1.39 7.49

Nitrophenols
2-Nitrophenol C6H5NO3 139.11 6 5 1 3 1.55 44.7 215.0 1.26 2.03 3.10 1.78 7.15 1.02 1.05 0.05 0.37 0.95 4.76
(3.40 exp.)

3-Nitrophenol C6H5NO3 139.11 6 5 1 3 96.5 1.03 2.00 8.36 1.05 1.57 0.79 0.23 0.95 5.69
4-Nitrophenol C6H5NO3 139.11 6 5 1 3 1.48 114.0 -2.26 0.98 7.66 1.96 7.06 1.07 1.72 0.82 0.26 0.95 5.88
2,4-Dinitrophenol C6H4N2O5 184.11 6 4 2 5 1.68 114.1 2.74 1.66 4.01 1.20 1.49 0.09 0.56 1.12 5.98
2,4-Dinitro-6-methylphenol (dinitro-o-cresol) DNOC C7H6N2O5 198.13 7 6 2 5 86.5 -1.14 3.00 4.53 2.12 4.31 1.20 1.59 0.04 0.52 1.26
2-(1-methylpropyl)-4,6-dinitrophenol Dinoseb C10H12N2O5 240.22 10 12 2 5 43.3 0.90 1.75 0.17 0.46 1.69 7.76

Miscellaneous Phenolic Compounds

1,2-Dihydroxybenzene catechol C6H6O2 110.11 6 6 2 1.15 104.0 245.0 -0.65 0.39 (6.65) 0.88 9.34 0.97 1.07 0.85 0.52 0.83 4.45
12.60
1,3-Dihydroxybenzene resorcinol C6H6O2 110.11 6 6 2 1.27 110.0 277.0 -2.93 0.00 (9.32) 0.80 9.32 0.98 1.11 1.09 0.52 0.83 4.62
11.10
1,4-Dihydroxybenzene hydroquinone C6H6O2 110.11 6 6 2 1.33 172.0 287.0 -2.59 0.20 (8.78) 0.59 9.85 1.06 1.27 1.06 0.57 0.83 4.83
11.40
2-Methoxyphenol guaiacol C7H8O2 124.14 7 8 2 1.13 32.0 205.0 1.32 0.70 4.38 1.32 0.91 0.22 0.52 0.97 4.45
(4.28 exp.)

1-Alkanols
Methanol CH4O 32.04 1 4 1 0.79 -97.5 64.5 4.23 miscible 3.74 -0.77 0.28 0.44 0.43 0.47 0.31 0.97
Ethanol C 2 H 6O 46.07 2 6 1 0.79 -114.1 78.2 3.89 miscible 3.67 -0.31 0.25 0.42 0.37 0.48 0.45 1.49
Propan-1-ol C 3 H 8O 60.10 3 8 1 0.80 -124.4 97.0 3.44 3.56 0.25 0.24 0.42 0.37 0.48 0.59 2.03
Butan-1-ol C4H10O 74.12 4 10 1 0.81 .88.6 117.6 2.94 3.46 0.88 0.22 0.42 0.37 0.48 0.73 2.60
Pentan-1-ol C5H12O 88.15 5 12 1 0.81 -77.6 137.6 2.41 3.35 1.56 0.22 0.42 0.37 0.48 0.87 3.11
Hexan-1-ol C6H14O 102.18 6 14 1 0.81 -46.4 156.9 2.04 3.23 2.03 0.21 0.42 0.37 0.48 1.01 3.61
Heptan-1-ol C7H16O 116.20 7 16 1 0.82 -33.2 178.0 3.09 2.72 0.21 0.42 0.37 0.48 1.15 4.12
Octan-1-ol C8H18O 130.23 8 18 1 0.83 -14.7 194.7 1.00 3.00 3.50 0.20 0.42 0.37 0.48 1.30 4.62
Nonan-1-ol C9H20O 144.26 9 20 1 0.83 -5.0 213.7 2.85 4.26 0.19 0.42 0.37 0.48 1.44 5.12
Decan-1-ol C10H22O 158.28 10 22 1 0.83 6.4 232.9 0.00 2.67 4.57 0.19 0.42 0.37 0.48 1.58 5.63

Aldehydes
Methanal (formaldehyde) CH2O 30.03 1 2 1 -92.0 -21.00 5.72 (4.90 exp.) 0.22 0.70 0.00 0.33 0.27 0.73
Environmental Organic Chemistry, Third Edition. By René P. Schwarzenbach, Philip M. Gschwend, and Dieter M. Imboden.
© 2016 John Wiley & Sons, Inc. Published 2016 by John Wiley & Sons, Inc.
Appendix C, Table C1. Physicochemical Properties of Organic Compounds
Physiochemical Properties Abraham Parameters

Vapor
Pressure Acidity Refractive Index McGowan Molar Hexadecane–Air
Aqueous Solubility at Air–Water Partition Octanol–Water Partition at 293K Volume Partition Constant
Molecular at 25°C constant Dipolarity/ H-Bond
Abbreviation/ Weight Molecular Composition Density at 20oC (Pa) 25°C (mol Lw-1) Constant at 25°C (Lw La-1) Constant at 25°C (Lw Lo-1) at 25°C (cm3 mol-1)/100 Polarizability H-Bond Donor Acceptor (cm3 mol-1)/100 at 25°C (La Lh-1)
Compound Synonym Formula (g mol ) -1
C H Br Cl F I N O P S Si g cm -3 o
Tm ( C) o
Tb ( C) log pi* -log Cwsat -log Kaw log Kow pKa E S A B V L
Ethanal (acetaldehyde) C 2 H 4O 44.05 2 4 1 0.78 -123.0 20.8 5.08 (2.52. exp.) 0.45 0.21 0.67 0.00 0.45 0.41 1.23
Propanal C 3 H 6O 58.08 3 6 1 0.87 -80.0 48.0 4.63 (2.50 exp.) 0.59 0.20 0.65 0.00 0.45 0.55 1.82
n-Butanal (butyraldehyde) C 4 H 8O 72.11 4 8 1 0.80 -96.4 74.8 4.19 0.01 2.20 0.88 0.19 0.65 0.00 0.45 0.69 2.27
(2.33 exp.)

iso-butanal (isobutyraldehyde) C 4 H 8O 72.11 4 8 1 0.79 -65.0 64.1 4.36 (2.10 exp.) 0.14 0.62 0.00 0.45 0.69 2.12
n-Pentanal (valeraldehyde) C5H10O 86.13 5 10 1 0.81 -93.5 103.0 3.66 (2.22 exp.) 0.16 0.65 0.00 0.45 0.83 2.85
Hexanal C6H12O 100.16 6 12 1 0.85 -56.0 131.0 3.17 1.30 1.92 1.78 0.15 0.65 0.00 0.45 0.97 3.36
(2.06 exp.)

2-Propenal acrolein C 3 H 4O 56.06 3 4 1 0.84 -87.3 52.6 4.56 (2.27 exp.) -0.01 0.32 0.72 0.00 0.45 0.50 1.66
Benzaldehyde C 7 H 6O 106.12 7 6 1 1.04 -26.0 178.8 2.24 1.55 2.60 1.48 0.82 1.02 0.00 0.39 0.87 4.01
(2.95 exp.)

Ketones
Propanone acetone C 3 H 6O 58.08 3 6 1 0.79 -94.7 56.1 4.50 miscible (2.80 exp.) -0.24 0.19 0.70 0.00 0.49 0.55 1.70
Butanone C 4 H 8O 72.11 4 8 1 0.81 -87.0 79.6 4.09 (2.60 exp.) 0.29 0.17 0.70 0.04 0.51 0.69 2.29
2-Pentanone C5H10O 86.13 5 10 1 0.81 -76.9 102.3 3.70 0.16 2.53 0.90 0.14 0.68 0.00 0.51 0.83 2.76
(2.58 exp.)

2-Hexanone C6H12O 100.16 6 12 1 0.81 -55.8 128.6 3.20 0.76 2.43 1.38 0.14 0.68 0.00 0.51 0.97 3.26
Cyclohexanone C6H10O 98.14 6 10 1 0.95 -32.1 155.6 2.78 0.63 2.98 0.71 0.40 0.86 0.00 0.56 0.86 3.79
Methyl-phenyl-hetone acetophenone C 8 H 8O 120.15 8 8 1 1.03 19.6 202.0 1.67 1.35 3.37 1.63 0.82 1.06 0.00 0.48 1.01 4.50
Diphenylhetone benzophenone C13H10O 182.22 13 10 1 1.09 48.0 305.4 -1.05 2.82 4.62 3.18 1.45 1.50 0.00 0.50 1.48 6.96

Carboxylic Acids
Formic acid CH2O2 46.03 1 2 2 1.22 8.3 101.0 3.75 miscible (5.31 exp.) -0.54 3.74 0.34 0.75 0.76 0.33 0.33 1.55
Acetic acid C2H4O2 60.05 2 4 2 1.05 16.7 117.9 3.32 miscible (4.95 exp.) -0.25 4.75 0.27 0.65 0.61 0.45 0.47 1.75
Propanoic acid C3H6O2 74.08 3 6 2 0.99 -20.7 141.1 2.70 miscible (4.74 exp.) 0.33 4.87 0.23 0.65 0.60 0.45 0.61 2.29
Butanoic acid butyric acid C4H8O2 88.11 4 8 2 0.96 -5.7 163.7 2.18 0.19 4.02 0.79 4.85 0.21 0.62 0.60 0.45 0.75 2.83
(4.66 exp.)
Pentanoic Acid C5H10O2 0.94 (25C) -33.6 186.1 0.39
valeric acid 102.13 5 10 2 1.39 4.83 0.21 0.60 0.60 0.45 0.89 3.38
Hexanoic acid C6H12O2 116.16 6 12 2 0.93 -3.5 205.0 1.40 (4.56 exp.) 1.92 4.87 0.17 0.63 0.62 0.44 1.03 3.70
Benzoic acid C7H6O2 122.12 7 6 2 1.27 122.4 249.2 -0.96 1.55 5.80 1.89 4.19 0.73 0.90 0.59 0.40 0.93 4.66
(5.86 exp.)
Phenylacetic acid C8H8O2 136.15 8 8 2 77.0 265.0 -0.08 0.92 5.55 1.41 4.31 0.73 1.08 0.66 0.57 1.07 4.96
Salicylic acid (2-hydroxy benzoic acid) C7H6O3 138.12 7 6 3 1.44 159.0 211.0 -1.70 1.78 5.31 2.24 2.97 0.90 0.85 0.73 0.37 0.99 4.73
13.40
o-Phthalic acid C8H6O4 166.13 8 6 4 210.0 dec 1.38 0.73 2.89
5.51

Carboxylic Acid Esters

Methyl acetate C3H6O2 74.08 3 6 2 0.93 -98.1 56.9 4.46 -0.52 2.45 0.20 0.14 0.64 0.00 0.45 0.61 1.91
(2.04 exp.)

Ethyl acetate C4H8O2 88.11 4 8 2 0.90 -41.5 77.1 4.10 -0.04 2.33 0.69 0.11 0.62 0.00 0.45 0.75 2.31
(2.16 exp.)

Propyl acetate C5H10O2 102.13 5 10 2 0.89 -95.0 101.5 3.65 0.67 2.07 1.24 0.09 0.60 0.00 0.45 0.89 2.82
(2.05 exp.)

Butyl acetate C6H12O2 116.16 6 12 2 0.88 -73.5 126.1 3.20 1.28 1.91 1.80 0.07 0.60 0.00 0.45 1.03 3.35
(1.94 exp.)

Hexyl acetate C8H16O2 144.21 8 16 2 0.88 -80.9 171.5 2.27 2.46 1.66 2.83 0.06 0.60 0.00 0.45 1.31 4.29
Vinyl acetate C4H6O2 86.09 4 6 2 0.93 -92.8 72.5 4.15 0.64 1.60 0.73 0.22 0.64 0.00 0.43 0.70 2.15
Methyl benzoate C8H8O2 136.15 8 8 2 1.09 -12.1 199.5 1.72 1.81 2.86 2.20 0.73 0.85 0.00 0.46 1.07 4.70
Ethyl benzoate C9H10O2 150.18 9 10 2 1.05 -34.0 212.4 1.38 2.63 2.38 2.64 0.69 0.85 0.00 0.46 1.21 5.08
Phenyl acetate C8H8O2 136.15 8 8 2 1.078 195.0 0.66 1.03 0.00 0.54 1.07 4.41

Phthalates
Dimethylphthalate C10H10O4 194.19 10 10 4 1.19 5.5 283.7 0.38 1.66 4.35 1.53 0.78 1.40 0.00 0.86 1.43 6.05
Diethylphthalate C12H14O4 222.24 12 14 4 1.23 -40.5 296.0 -0.66 2.44 4.61 2.39 0.73 1.40 0.00 0.88 1.71 6.79
Di-n-propyl-phthalate C14H18O4 250.29 14 18 4 1.08 -31.0 319.0 3.36 3.27 0.73 1.40 0.00 0.88 1.99 7.70
Di-n-butyl-phthalate C16H22O4 278.35 16 22 4 1.05 -35.0 340.0 -2.28 4.36 4.31 4.61 0.71 1.40 0.00 0.86 2.27 8.61
Benzyl-n-butyl-phthalate C19H20O4 312.36 19 20 4 1.12 <-35.0 370.0 -2.94 5.08 4.25 4.91
Di-(2-ethylhexyl)-phthalate C24H38O4 390.56 24 38 4 0.98 -50.0 385.0 -2.72 7.13 1.98 7.48

Aromatic Amines
Aminobenzene aniline C 6 H 7N 93.13 6 7 1 1.01 -6.3 184.4 1.92 0.44 4.03 0.95 4.63 0.96 0.96 0.26 0.41 0.82 3.93
2-Methylaniline o-toluidine C 7 H 9N 107.15 7 9 1 1.00 -16.3 200.3 1.55 0.82 4.02 1.32 4.44 0.97 0.92 0.23 0.45 0.96 4.44
Environmental Organic Chemistry, Third Edition. By René P. Schwarzenbach, Philip M. Gschwend, and Dieter M. Imboden.
© 2016 John Wiley & Sons, Inc. Published 2016 by John Wiley & Sons, Inc.
Appendix C, Table C1. Physicochemical Properties of Organic Compounds
Physiochemical Properties Abraham Parameters

Vapor
Pressure Acidity Refractive Index McGowan Molar Hexadecane–Air
Aqueous Solubility at Air–Water Partition Octanol–Water Partition at 293K Volume Partition Constant
Molecular at 25°C constant Dipolarity/ H-Bond
Abbreviation/ Weight Molecular Composition Density at 20oC (Pa) 25°C (mol Lw-1) Constant at 25°C (Lw La-1) Constant at 25°C (Lw Lo-1) at 25°C (cm3 mol-1)/100 Polarizability H-Bond Donor Acceptor (cm3 mol-1)/100 at 25°C (La Lh-1)
Compound Synonym Formula (g mol ) -1
C H Br Cl F I N O P S Si g cm -3 o
Tm ( C) o
Tb ( C) log pi* -log Cwsat -log Kaw log Kow pKa E S A B V L
3-Methylaniline m-toluidine C 7 H 9N 107.15 7 9 1 0.99 -31.5 203.3 1.42 0.85 4.12 1.40 4.72 0.95 0.95 0.23 0.45 0.96 4.46
4-Methylaniline p-toluidine C 7 H 9N 107.15 7 9 1 1.04 43.7 200.4 1.60 1.15 3.64 1.39 5.17 0.92 0.95 0.23 0.45 0.96 4.45
2,4-Dimethylaniline C8H11N 121.18 8 11 1 0.97 -13.0 215.0 0.95 0.95 0.20 0.62 1.10 4.98
2,6-Dimethylaniline C8H11N 121.18 8 11 1 0.98 11.2 214.0 1.30 1.41 3.68 1.84 3.95 0.97 0.89 0.20 0.46 1.10 5.03
3,4-Dimethylaniline C8H11N 121.18 8 11 1 1.1 (18C) 51.0 228.0 1.65 1.84 5.28 0.96 0.97 0.20 0.49 1.10 5.09
N,N-Dimethylaniline C8H11N 121.18 8 11 1 0.96 2.5 194.0 1.95 2.04 2.40 2.31 5.12 0.96 0.84 0.00 0.41 1.10 4.70
2-Chloroaniline C6H6ClN 127.57 6 6 1 1 1.21 -14.0 208.8 1.54 1.53 3.32 1.88 2.65 1.03 0.92 0.25 0.31 0.94 4.67
3-Chloroaniline C6H6ClN 127.57 6 6 1 1 1.22 -10.3 229.5 0.98 1.37 4.04 1.99 3.52 1.05 1.10 0.30 0.30 0.94 4.91
4-Chloroaniline C6H6ClN 127.57 6 6 1 1 1.43 71.0 231.3 0.40 1.64 4.35 1.83 4.00 1.06 1.13 0.30 0.31 0.94 4.89
3,4-Dichloroaniline C6H5Cl2N 162.02 6 5 2 1 71.0 272.0 0.36 3.24 2.79 2.70 2.97 1.16 1.24 0.35 0.24 1.06
N-Phenylaniline diphenylamine C12H11N 169.23 12 11 1 1.16 53.0 302.0 -1.22 3.53 4.08 3.50 0.90 1.32 0.30 0.28 1.42 7.09
4,4'-Diaminobiphenyl benzidine C12H12N2 184.24 12 12 2 120.0 401.0 2.66 1.34 3.57 1.88 2.45 0.40 0.80 1.58 9.23
4.66

1-Naphthylamine C10H9N 143.19 10 9 1 1.13 49.5 300.9 1.92 5.34 2.25 3.92 1.67 1.27 0.19 0.51 1.19 6.49
2-Naphthylamine C10H9N 143.19 10 9 1 1.06 111.5 306.0 5.48 2.30 4.15 1.67 1.30 0.18 0.51 1.19 6.54
Diphenylamine C12H11N 169.23 12 11 1

Aliphatic Amines
Methylamine CH5N 31.06 1 5 1 -92.5 -6.5 5.55 (3.34 exp.) -0.57 0.25 0.35 0.16 0.58 0.35 1.30
Dimethylamine C 2 H 7N 45.08 2 7 1 -96.0 7.4 5.31 (3.15 exp.) -0.38 10.80 0.19 0.30 0.08 0.66 0.49 1.60
Trimethylamine C 3 H 9N 59.11 3 9 1 -117.2 2.9 5.34 (2.56 exp.) 0.27 9.80 0.14 0.20 0.00 0.67 0.63 1.62
Ethylamine C 2 H 7N 45.08 2 7 1 -81.0 16.6 5.15 (3.30 exp.) -0.13 10.80 0.24 0.35 0.16 0.61 0.49 1.68
Diethylamine C4H11N 73.14 4 11 1 0.71 -49.5 56.1 4.50 (2.98 exp.) 0.50 10.90 0.15 0.30 0.08 0.69 0.77 2.40
n-Propylamine C 3 H 9N 59.11 3 9 1 0.72 -83.0 48.7 4.62 (3.22 exp.) 0.32 10.70 0.23 0.35 0.16 0.61 0.63 2.14
n-Buthylamine C4H11N 73.14 4 11 1 0.74 -50.0 77.9 4.11 (3.11 exp.) 0.98 10.70 0.22 0.35 0.16 0.61 0.77 2.62
n-Hexylamine C6H15N 101.19 6 15 1 0.77 -22.9 132.8 3.07 0.25 3.07 2.06 0.20 0.35 0.16 0.61 1.05 3.66
(2.90 exp.)

Heterocyclic N-Compounds
Pyridine C 5 H 5N 79.10 5 5 1 0.98 -41.6 115.3 3.44 (3.44 exp.) 0.65 5.25 0.63 0.84 0.00 0.52 0.68 3.02
2-Methylpyridine 2-picoline C 6 H 7N 93.13 6 7 1 0.94 -66.7 129.4 3.18 (3.40 exp.) 1.11 5.97 0.60 0.75 0.00 0.58 0.82 3.42
3-Methylpyridine 3-picoline C 6 H 7N 93.13 6 7 1 0.95 -18.1 144.1 3.12 (3.50 exp.) 1.22 5.67 0.63 0.81 0.00 0.54 0.82 3.63
4-Methylpyridine 4-picoline C 6 H 7N 93.13 6 7 1 0.95 3.7 145.4 2.88 (3.62 exp.) 1.22 5.99 0.63 0.82 0.00 0.54 0.82 3.64
2,3-Dimethylpyridine 2,3-lutidine C 7 H 9N 107.15 7 9 1 0.94 -15.5 163.5 2.62 (3.54 exp.) 1.65 6.57 0.66 0.77 0.00 0.62 0.96 4.05
2,6-Dimethylpyridine 2,6-lutidine C 7 H 9N 107.15 7 9 1 0.92 -6.1 144.1 2.87 (3.37 exp.) 1.68 6.65 0.61 0.70 0.00 0.63 0.96 3.76
Quinoline C 9 H 7N 129.16 9 7 1 1.10 -14.8 237.1 0.90 1.33 4.98 2.06 4.90 1.27 0.97 0.00 0.54 1.04 5.46
(4.20 exp.)

Isoquinoline C 9 H 7N 129.16 9 7 1 1.10 26.5 243.2 5.40 1.21 1.00 0.00 0.54 1.04 5.37

Nitrobenzenes
Nitrobenzene C6H5NO2 123.11 6 5 1 2 1.20 5.7 210.8 1.48 1.79 3.12 1.85 0.83 1.11 0.00 0.28 0.89 4.56
2-Methylnitrobenzene 2-nitrotoluene C7H7NO2 137.14 7 7 1 2 1.16 -3.6 222.0 1.43 2.35 2.61 2.30 0.87 1.11 0.00 0.28 1.03 4.88
3-Methylnitrobenzene 3-nitrotoluene C7H7NO2 137.14 7 7 1 2 1.16 15.9 232.0 1.28 2.43 2.68 2.43 0.87 1.10 0.00 0.25 1.03 5.10
4-Methylnitrobenzene 4-nitrotoluene C7H7NO2 137.14 7 7 1 2 1.39 51.6 238.30 1.20 2.43 2.76 2.38 0.87 1.11 0.00 0.28 1.03 5.15
2-Chloronitrobenzene C6H4ClNO2 157.56 6 4 1 1 2 33.0 245.30 0.70 2.69 3.00 2.45 1.02 1.24 0.00 0.24 1.01 5.12
(2.74 exp.)

3-Chloronitrobenzene C6H4ClNO2 157.56 6 4 1 1 2 45.0 235.60 0.27 2.73 3.39 2.48 1.00 1.14 0.00 0.25 1.01
4-Chloronitrobenzene C6H4ClNO2 157.56 6 4 1 1 2 83.3 240.50 0.44 2.92 3.03 2.50 1.18 0.00 0.24 1.01 5.22
(2.66 exp.)

1,3-Dinitrobenzene C6H4N2O4 168.11 6 4 2 4 1.58(18C) 89.9 301.90 -1.92 2.54 5.77 1.49 1.15 1.60 0.00 0.47 1.06 5.84
1-Methyl-2,4-dinitrobenzene 2,4-dinitrotoluene C7H6N2O4 182.14 7 6 2 4 1.52 70.3 300(dec) -1.54 2.86 5.25 2.00 1.17 1.48 0.05 0.45 1.21 6.27
(4.80 exp.)

1,3-Dinitro-2-methylbenzene 2,6-dinitrotoluene C7H6N2O4 182.14 7 6 2 4 1.28 65.5 285.0 -1.12 3.00 4.51 2.03 1.17 1.60 0.00 0.45 1.21 6.30
1,3,5-Trinitrobenzene C6H3N3O6 213.11 6 3 3 6 122.9 315.0 -1.82 2.81 5.40 1.18
2-Methyl-1,3,5-trinitrobenzene (2,4,6-trinitrotoluene) TNT C7H5N3O6 227.13 7 5 3 6 1.65 (25C) 80.8 350.0 -3.07 3.24 6.22 1.98 1.57 1.78 0.11 0.48 1.38 7.27
(5.98 exp.)

Phosphoric- and Thiophosphoric Acid (Thio)Esters

Tributylphosphate C12H27O4P 266.32 12 27 4 1 0.98 <0 289.0 -0.10 2.65 3.84 2.50 -0.10 0.90 0.00 1.21 2.24 7.37
Tri-o-cresyl-phosphate C21H21O4P 368.37 21 21 4 1 1.21 11.0 410.0 -3.00 5.31 4.08 5.11 11.55

Flame Retardants
2,4,4'-Tribromodiphenyl ether PBDE 28 C12H7Br3O 406.90 12 7 3 1 64.0 6.76 2.92 5.94 1.38 0.00 0.27 1.91 9.68
Environmental Organic Chemistry, Third Edition. By René P. Schwarzenbach, Philip M. Gschwend, and Dieter M. Imboden.
© 2016 John Wiley & Sons, Inc. Published 2016 by John Wiley & Sons, Inc.
Appendix C, Table C1. Physicochemical Properties of Organic Compounds
Physiochemical Properties Abraham Parameters

Vapor
Pressure Acidity Refractive Index McGowan Molar Hexadecane–Air
Aqueous Solubility at Air–Water Partition Octanol–Water Partition at 293K Volume Partition Constant
Molecular at 25°C constant Dipolarity/ H-Bond
Abbreviation/ Weight Molecular Composition Density at 20oC (Pa) 25°C (mol Lw-1) Constant at 25°C (Lw La-1) Constant at 25°C (Lw Lo-1) at 25°C (cm3 mol-1)/100 Polarizability H-Bond Donor Acceptor (cm3 mol-1)/100 at 25°C (La Lh-1)
Compound Synonym Formula -1
(g mol ) C H Br Cl F I N O P S Si g cm -3 o
Tm ( C) o
Tb ( C) log pi* -log Cwsat -log Kaw log Kow pKa E S A B V L
2,2′,4,4′-Tetrabromodiphenyl ether PBDE 47 C12H6Br4O 485.79 12 6 4 1 84.0 -4.16 7.51 3.40 6.81 1.45 0.00 0.34 2.08 10.66
2,2′,4,4′,5-Pentabromodiphenyl ether PBDE 99 C12H5Br5O 564.69 12 5 5 1 92.5 -4.93 7.77 3.79 7.32 1.51 0.00 0.44 2.26 11.71
2,2′,4,4′,6-Pentabromodiphenyl ether PBDE 100 C12H5Br5O 564.69 12 5 5 1 100.5 -5.27 7.80 4.00 7.24 1.48 0.00 0.41 2.26 11.48
2,2′,4,4′,5,5′-Hexabromodiphenyl ether PBDE 153 C12H4Br6O 643.59 12 4 6 1 161.5 -6.78 9.00 4.03 7.90 1.54 0.00 0.52 2.43 12.65
2,2′,4,4′,5,6′-Hexabromodiphenyl ether PBDE 154 C12H4Br6O 643.59 12 4 6 1 132.0 -6.65 9.00 4.02 7.82 1.50 0.00 0.53 2.43 12.58
2,2',3,4,4’,5’,6-Heptabromodiphenyl ether PBDE 180 C12H3Br7O 722.48 12 3 7 1 172.0 5.53 8.27 1.65 0.00 0.57 2.61 13.62
Tris (2-chloroethyl) phosphate TCEP C6H12Cl3O4P 285.49 6 12 3 4 1 1.44 2.09 0.03 0.98 1.76 7.18
Tetrabromobisphenol A TBBPA C15H12Br4O2 543.87 15 12 4 2 1.31 1.01 0.70 2.56 12.85

Perfluorinated compounds
Perfluorooctanoic acid PFOA C8HF15O2 414.07 8 1 15 2 54.3 192.0 0.62 (-2.99 exp)
Perfluorononanoic acid PFNA C9HF17O2 464.08 9 1 17 2 65.0 203.4 0.10 <2.4
Perfluoro butylethanol 4:2 FTOH C6H5F9O 264.09 6 5 9 1 137.5 2.30 2.40 1.52 3.30 (exp) -0.67 0.18 0.62 0.31 1.35 2.52
Perfluoro hexylethanol 6:2 FTOH C8H5F13O 364.11 8 5 13 1 173.8 1.30 4.40 0.56 4.54 (exp) -1.04 0.17 0.62 0.31 1.79 2.96
Perfluoro octylethanol 8:2 FTOH C10H5F17O 464.12 10 5 17 1 1.7 46.0 202.0 0.60 6.40 -0.58 5.58 -1.56 0.14 0.62 0.31 2.22 3.47
Perfluorodecyl ethanol 10:2 FTOH C12H5F21O 564.14 12 5 21 1 94.0 228.4 -0.70 7.70 6.63 (exp-est) -1.87 0.20 0.55 0.25 2.65 3.90

Siloxanes
Hexamethyldisiloxane HMDS C6H18OSi2 162.38 6 18 1 2 0.76 -68.2 100.5 3.74 5.24 -2.59 4.84 -0.27 -0.19 0.00 0.30 1.50 3.12
(-1.98 exp.)
Octamethyltrisiloxane L3 C8H24O2Si3 236.53 8 24 2 3 0.82 -80.0 152.5 2.69 6.84 -3.13 6.54 -0.50 -0.07 0.00 0.37 2.09 3.94
(-2.52 exp.)
Decamethyltetrasiloxane L4 C10H30O3Si4 310.69 10 30 3 4 0.85 -76.0 194.4 1.68 7.66 -2.94 8.13 -0.72 -0.17 0.00 0.56 2.68 4.87
(-3.12 exp.)
Hexamethylcyclotrisiloxane D3 C6H18O3Si3 222.46 6 18 3 3 1.12 63.7 135.1 3.04 5.15 -1.80 -0.25 0.01 0.00 0.51 1.76 3.62
Octamethylcyclotetrasiloxane D4 C8H24O4Si4 296.62 8 24 4 4 0.96 17.1 175.4 2.09 6.72 -2.42 7.04 -0.47 -0.08 0.00 0.32 2.34 4.47
(-2.84 exp.)
Decamethylcyclopentasiloxane D5 C10H30O5Si5 370.77 10 30 5 5 0.96 -37.0 213.0 1.24 7.34 -2.18 8.08 -0.70 -0.10 0.00 0.50 2.93 5.24
(-3.15 exp.)
Dodecamethylcyclohexasiloxane
D6 C12H36O6Si6 444.93 12 36 6 6 0.97 -4.2 245.0 0.34 7.94 -1.88 8.90 -0.88 -0.12 0.00 0.74 3.52 6.08
(-3.09 exp.)
Pharmaceuticals and Personal Care Products
Diclofenac C14H11Cl2NO2 296.15 14 11 2 1 2 1.81 1.85 0.55 0.77 2.03 11.03
Ibuprofen C13H18O2 206.28 13 18 2 0.73 0.70 0.56 0.79 1.78 7.18
Carbamazepine C15H12N2O 236.27 15 12 2 1 2.15 2.00 0.42 0.90 1.81 9.40
Fluoxetine C17H18F3NO 309.33 17 18 3 1 1 1.00 1.30 0.10 0.93 2.31
Triclosan TC C12H7Cl3O2 289.54 12 7 3 2 56.00 4.47 4.78 8.10 1.85 1.81 0.92 0.30 1.87 8.96
Estriol E3 C18H24O3 288.39 18 24 3 1.97 1.74 1.06 1.63 2.26 11.43
Estrone E1 C18H22O2 270.37 18 22 2 1.73 2.05 0.50 1.08 2.16 10.78
17α-ethinylestradiol EE2 C20H24O2 296.41 20 24 2 2.33 11.42
17β-estradiol E2 C18H24O2 272.39 18 24 2 1.80 1.77 0.86 1.10 2.20 11.11
Progesterone C21H30O2 314.47 21 30 2 1.45 3.29 0.00 1.14 2.62 12.05
Testosterone C19H28O2 288.43 19 28 2 1.54 2.59 0.32 1.19 2.38 11.27
Musk ketone C14H18N2O5 294.31 14 18 2 5 8.66
Musk xylene C12H15N3O6 297.27 12 15 3 6 1.47 0.00 0.65 2.08 8.25

Biocides
Simazine C7H12ClN5 201.66 7 12 1 5 1.30 226.0 -5.07 4.55 6.91 2.18 1.25 1.32 0.18 0.98 1.48 7.32
Atrazine Az C8H14ClN5 215.68 8 14 1 5 1.19 175.0 -4.40 3.86 6.93 2.65 1.22 1.29 0.17 1.01 1.62 7.78
Cyanazine C9H13ClN6 240.69 9 13 1 6 167.0 -6.67 3.15 9.90 2.22 1.73 1.29 0.17 1.01 1.77 8.29
Propachlor C11H14ClNO 211.69 11 14 1 1 1 1.13 71.0 -1.70 2.55 5.54 2.20 1.12 1.39 -0.03 0.89 1.66 6.83
Alachlor C14H20ClNO2 269.77 14 20 1 1 2 1.13 41.0 -2.70 3.05 6.04 2.95 1.17 1.24 0.04 1.04 2.14 8.41
Metolachlor C15H22ClNO2 283.80 15 22 1 1 2 <25 -2.40 2.75 6.04 3.13 1.15 0.95 0.09 1.35 2.28 8.86
Carbaryl C12H11NO2 201.22 12 11 1 2 1.23 142.0 -4.57 3.22 7.74 2.36 1.00 1.30 0.46 0.75 1.54 7.81
Carbofuran C12H15NO3 221.26 12 15 1 3 1.18 152.50 -4.12 2.81 7.70 1.52 1.37 0.11 1.04 1.69 7.29
Fenuron C9H12N2O 164.21 9 12 2 1 1.08 135.50 1.63 0.98 1.05 1.31 0.37 0.96 1.35 6.58

Diuron C9H10Cl2N2O 233.10 9 10 2 2 1 1.48 158.50 <-4.0 3.76 2.60 1.50 1.59 0.50 0.63 1.60 8.06
Isoproturon C12H18N2O 206.29 12 18 2 1 1.16 155.50 <-4.0 3.57 2.50 1.20 1.54 0.39 0.88 1.78
Parathion C10H14NO5PS 291.26 10 14 1 5 1 1 1.27 6.10 3.22 4.30 5.31 3.81 1.33 1.65 0.06 0.72 2.00 8.41
Methylparathion C8H10NO5PS 263.21 8 10 1 5 1 1 1.36 37.50 -2.70 4.00 5.10 3.0 7.92
Fenthion C10H15O3PS2 278.33 10 15 3 1 2 1.25 7.50 -2.70 3.74 5.35 4.10 1.36 1.70 -0.01 0.70 1.99 8.49
Disulfoton C8H19O2PS3 274.41 8 19 2 1 3 1.14 <25 -1.80 4.20 4.00 4.02 1.29 0.00 0.84 2.05 7.84
Chlorpyrifos C9H11Cl3NO3PS 350.59 9 11 3 1 3 1 1 42.50 -2.64 5.86 3.35 5.27 0.72 -0.35 1.15 2.15 8.52
Environmental Organic Chemistry, Third Edition. By René P. Schwarzenbach, Philip M. Gschwend, and Dieter M. Imboden.
© 2016 John Wiley & Sons, Inc. Published 2016 by John Wiley & Sons, Inc.
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