Environmental Organic Chemistry, 2nd Edition.

Rene P. Schwarzenbach, Philip M. Gschwend and Dieter M. Imboden

Copyright 02003 John Wiley &L Sons, Inc.

1197

Appendix C

PHYSICOCHEMICAL
PROPERTIES
OF ORGANIC
COMPOUNDS
Appendix C contains the names, molecular formula, molar mass ( M J ,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 (20C),all data are given for 25C. The data
have been collected from various data compilations (and references cited therin)
including Abraham et al. (1994a and b), Hansch et al. (1995), Lide (1998), Mackay
et al. (1992-97), Mitchell and Jurs (1998), Montgomery (1997), and Ruelle and
Kesselring (1997a and b).

58.1
72.2
72.2
86.2
86.2
114.2

54.1
68.1
68.1
68.1
70.1
80.1
82.1
84.2
84.2
98.2

2-Methylpropane (isobutane)
C A 0
2-Methylbutane (isopentane)
C5H12
2,2-Dimethylpropane (neopentane) C5H12

1.3-Butadiene
2-Methyl-I ,3-butadiene (isoprene)
1,4-Pentadiene
Cyclopentene
Cyclopentane
1,4-Cyclohexadiene
Cyclohexene
Cyclohexane
1-Hexene
Methylcyclohexane
C7H14

C6H12

C6H12

C6H10

C5H10

C5H8

C5H8

C5H8

C4H6

2-Methylpentane (isohexane)
C6H14
2,2-Dimethylbutane (neohexane)
C6H14
2,2,4-Trimethylpentane (isooctane) C8H,8

16.0
30.1
44.1
58.1
72.2
86.2
100.2
114.2
128.3
142.3
156.3
170.3
226.4
254.4

Molecular
Formula

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

Compound Name

-159.4
-159.9
-16.6
-153.8
-99.8
-107.4

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

Unsaturated andAhicychic ffydrocarbons

0.56 (L)
0.62
0.59 (L)
0.64
0.65
0.69
-11.7
27.9
9.5
60.1
49.7
99.2

-1 64.0
-88.6
-42.1
-0.5
36.1
69.0
98.4
125.7
150.8
174.1
195.9
216.3
287.0
316.1

Branched A/kanes

0.58 (L)
0.63
0.66
0.68
0.70
0.72
0.73
0.74
0.75
0.77
0.78

-1 82.5
-1 83.3
-1 89.7
-138.4
-1 29.7
-95.0
-90.6
-56.8
-51 .O
-29.7
-25.6
-9.6
18.2
28.2

n-Alkanes

5.45
4.86
5.00
4.70
4.63
3.95
4.07
4.10
4.40
3.79

5.56
4.96
5.24
4.45
4.63
3.81

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

log p,*lPa

1.86
2.04
2.08
2.09
2.64
2.03
2.60
3.17
3.22
3.81

3.07 (1bar)
3.18
3.34 (1bar)
3.80
3.65
4.67

-0.47
-0.51
-0.69
-0.40
-0.88
0.41
-0.28
-0.89
-1.22
-1.21

-1.68
-1.75
-1.95
-1.86
-1.89
-2.09

-2.32
-0.68
-0.09

7.52
7.80
8.08

3.00
2.30
2.86
3.44
3.40
3.88

1.99
2.05

3.11
3.60
3.42

2.82

1.09
1.81
2.36
2.89
3.39
4.00
4.66
5.15
5.65
6.25

-logH;,,
myowPK;,
calculated
(experimental)

-1.43
-1.30
-1.46
-1.58
-1.69
-1 -74
-1.93
-2.07
-2.14
-2.27

qGt

2.82 (1bar)
2.69 (1bar)
2.85 (1bar)
2.98 (1bar)
3.25
3.83
4.53
5.20
5.77
6.42

-log

00

\o

r
w

136.2
145.1

-95.0
-31 .O
-25.2
-47.8
13.3
-99.6
-96.6
-25.4
-43.8
-44.7
-83.8
-62.4
-88.0
-75.0
-58.0
-6.3
79.5
-78.3
-61 .O
166.7

0.86
0.91
0.88
0.86
0.86
0.86
0.86
0.89
0.88
0.88
0.88
0.86
0.86
0.86
0.87
0.91
0.84
0.86
0.86

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

Vinylbenzene (styrene)

1,PDimethylbenzene (0-xylene)

Acenaphthylene
Fluorene

1-Methylnaphthalene
2-Methylnaphthalene
Acenaphthene

lndane
Naphthalene

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

1,4-Dimethylbenzene (p-xylene)

1,3-Dimethylbenzene (m-xylene)

C13HlO

C12H8

C l 2H10

CllHlO

CllHlO

C l OH8

C9H10

C12H18

C12H18

C11H16

C10H14

C10H14

C10H14

ClOH14

10H14

gHl2

gH12

gH12

gHl2

SH12

gH12

gHl2

C8HlO

C8HlO

C8HlO

C8HlO

Ethylbenzene

2.77
3.34
3.33
3.23
3.33
3.38
3.20
3.10
3.95
3.73
3.60

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

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

152.2
166.2

142.2
142.2
154.2

118.2
128.2

0.90
1.20

1.02
1.01
1.05

0.96
1.16

92.5
116.0

-22.0
35.0
96.2

-51.4
80.2

270.0
295.0

244.0
241.0
278.0

178.0
218.0

-0.05
-1.02

0.92
0.95
-0.51

2.30
1.05

Po&cyc/ic Aromatic HydrocarbonsandRe/afed Compounds

2.82

3.04

139.1

4.59
4.94

3.71
3.75
4.61

3.03
3.60

4.58
4.59
5.20
5.84

2.75

2.95

2.80

3.09

144.4

2.22

3.57

2.53

1.65

4.10

2.94

110.6

-95.0

0.87

C,H8

Methylbenzene (toluene)

92.2

80.1

5.5

0.88

C6H6

Benzene

78.1

A/ky/a fed Benzenes

1.06
1.74
(1.72 exp.)
1.76
1.69
2.29
(2.28 exp.)
1.85
2.47
(2.39 exp.)

0.70
0.15
0.06
1.35

0.65
(0.65 exp.)
0.60
(0.62 exp.)
0.50
(0.47 exp.)
0.93
(0.92 exp.)
0.69
(0.68 exp.)
0.53
(0.52 exp.)
0.55
(0.54 exp.)
0.40
0.27
0.86
0.65
0.50
0.67
0.69
0.29
0.26
0.33

4.00
4.32

3.87
3.99
4.20

3.33
3.33

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

3.27

3.30

3.16

2.95

3.20

2.69

2.17

W
W

w
w

437.5
448.0
496.0
503.0

160.6
255.0
176.5
277.0

1.25
1.28

228.3
228.3
252.3

Tetrachloromethane

60.0

-81 .O
-50.0

1.27
1.27

96.9
96.9

CZHZCIZ
CZHZC',

48.0

31.7

-1 22.0

1.22

96.9

146.3

-40.8

160.8
187.5
-1 3.7

113.6

-37.0

-29.0
187.5
-1 53.8

73.9

83.6

-31.4

-35.5

57.3

CZHZCIZ

1.68
2.09
0.91 (L)

1.60

1.44

1.34

1.25

-97.3

1, I -Dichloroethene

202.3
236.7
62.5

167.9

133.4

133.4

99.0

1.18

76.7

61.4

-63.3
-23.0

-24.2
40.1

-97.7
-95.1

CzH3CI

cZc16

C,HCI,

CZHZC14

CZH3C13

CZH3C13

CZH4C1Z

99.0

1.59

1.48

0.92 (L)
1.33

Pentachloroethane
Hexachloroethane
Chloroethene

1,1,2,2-Tetrachloroethane

l11,2-Trichloroethane

1, I ,1-Trichloroethane

1,2-Dichloroethane

CZH4C'Z

153.8

CCI,

Trichloromethane

1,I -Dichloroethane

119.4

CHCI,

Dichloromethane

50.5
84.9

CH3CI
CH,CI,

Chloromethane

CMoriated C,- to C4-Compouna's

403.0

156.0

1.27

202.3

252.3

384.0

110.5

1.25

341.0

339.0

("C)

r,

202.3

101.0

("C)

Trn

217.5

0.98

P,
(gem")

1.25

178.2

178.2

(g.mol-I)

fY

C,OH,Z

C18HlZ
C,8H,Z
CZOHIZ

C16H10

C16H10

C14H10

c14H10

Molecular
Formula

Perylene

Benzo(a)anthracene
Chrysene
Benzo(a)pyrene

Pyrene

Fluoranthene

Anth racene

Phenanthrene

Compound Name

qCt

6.16
7.32
8.05
8.14

-3.09
-4.60
-6.22
-6.15

4.61

4.45

4.90

2.79
1.70
5.55

2.90

3.60

4.22

4.05

4.49

4.16

4.40

5.76
4.76

2.85
(2.93 exp.)
2.80
(2.77 exp.)
3.34
(3.35 exp.)
3.32
(3.36 exp.)
3.68
4.56
4.79
(4.86 exp.)
5.44

2.09

1.86

1.48

3.22
3.93
1.27

2.39

2.34

2.49

1.46

1.79

2.77

1.95

0.91
1.31

6.25

5.91
5.81
6.13

5.13

5.23

4.68

4.57

-1ogy,,
logK;ow PK;,
calculated
(experimental)

0.42
0.93
(0.97 exp.)
1.15
0.84
(0.82 exp.)
2.27
-0.04
(0.05 exp.)
1.29
0.61
(0.62 exp.)
1.07
1.27
(1.30 exp.)
2.01
-0.16
(0.15 exp.)
1.47
1.32
(1.40 exp.)
1.71
1.78
(1.85 exp.)
2.61
0.99
3.68
1.01
1.35 (1bar)
-0.04
(-0.05 exp.)
1.59
-0.10
(-0.03 exp.)
1.28
0.66
(0.79 exp.)
1.19
0.59
(0.46 exp.)

0.98 (lbar)
0.70

8.80

5.96

-2.91

-7.85

6.60

5.20

-log

-3.01

-1.66

log p,*lPa

N
0
0

C,H5Br

Bromoethane

Chlorobenzene

C6H,CI

Bromochloromethane
CH,BrCI
Bromodichloromethane
CHBrCI,
Dichlorodifluoromethane
CCI,F,
(Freon 12)
Trichlorofluoromethane
CCI,F
(Freon 11)
1,l ,2-Trichloro-l,2,2-trifluoroethane C,CI,F,
(Freon 113)
1,1,2,2-Tetrachloro-l ,Pdifluoroethane C,C14F,
(Freon 112)

C2H51

CHBr,

Tribromomethane

lodoethane

CH,Br
CH,Br,

Bromomethane
Dibromomethane

C,H,Br
CH31

C3H5CI

3-Chloro-1-propene

C!2H4Br2

c2c14

Tetrachloroethene

1,e-Dibromoethane
Bromoethene
lodomethane

C,HCI,

Trichloroethene
1.62
0.94

165.8
76.5

(L)

-135.0

-22.4

-73.0

44.9

121.1

87.0

2.89
1.45
2.18
1.49 (L)
2.28
1.94

252.8
109.0
187.9
107.0
141.9
156.0

-111.0

72.4

1.11
1.30
1.29
1.25
1.69
1.45
1.39

147.0
147.0
147.0
181.5
181.5
181.5

-25.5

1.64

203.8

112.6

-35.0

1.57

187.4

52.0
17.0
63.5

53.1

-24.7

-1 7.0

-45.2

Ch/orobenzenes

-111.0

1.18

137.4

(L)

-88.0
-57.1
-158.0

1.93
1.97
1.33

129.4
163.8
120.9

3.08
3.30

2.45
2.05
1.45
1.58
1.50

173.0
174.0
218.5
213.5
208.0

3.94
3.78
4.53

3.05

2.30
180.0

3.87
92.8

2.39

4.68

47.6

3.20

5.03
23.8

0.66
(0.65 exp.)
0.53

0.35
1.40
(1.20 exp.)
1.62
(1.72 exp.)
1.50
1.55

0.31
(0.40 exp.)
-0.08
(0.1 2 exp.)
0.36
(0.42 exp.)

0.80
(0.82 exp.)
1.04
(1.OO exp.)
0.86
(0.82 exp.)
1.04
(1.10 exp.)
1.01
1.03
0.36

1.16
1.01
-1.25
(-1.18 exp.)
2.10 (lbar)
-0.71
(-0.61 exp.)
3.04
-1.29
(-1.11 exp.)
3.23
-0.71

0.94
1.55
2.64 (1bar)

1.60

1.01

1.09
1.63

132.0

4.29
3.82
5.75

68.1
90.0
-29.8

4.26

4.80
3.21
5.15
4.73

38.4
131.5
15.8
42.5

-119.0
9.8
-139.5
-66.5

1.91

2.86

0.79 (1bar)
1.18

1.33

3.07

2.08

5.34
3.81

149.6

3.6
96.7

4.70

3.40

4.00

8.3

-93.6
-52.6

Mixed Ha/ogenatedC -and C2-Compounds

1.68
2.50

94.9
173.9

Brominatedand Iodated C - and C,-Compound

1.46

131.4

4.14
4.06
4.19

3.45

3.47

3.40

2.78

3.73

3.16

2.53

1.41
2.10
2.16

2.00

1.61
1.96
1.57
1.51

2.67

1.19
1.88

1.45

2.88

2.42

2 H9CI

2H6C14

2 H6C14

ZH6I'4

1'
1'
1'

1'
2H&17

C12H4C16

C12H5C15

C1ZH5C15

ZH7C13

1'

C12H7Ci3

C1ZH7C'3

ClZH9CI
Cl2H8CIZ
C l2H8CIZ
C1zHaC'z
C12H8CIZ

1'

C12HlO

c6c16

C6HC15

C6H2C'4

C6H2C14

C6H2C14

Molecular
Formula

y hexachlorocyclohexane
(lindane, yHCH)
p,p'DDT
AP' -DDE
AP' -DDD

p hexachlorocyclohexane (6-HCH)

C14H10C'4

C14H8Ci4

14H9C '5

C6H6C16

C,H,CI,

a hexachlorocyclohexane (a-HCH) C6H6C16

Biphenyl
2-CBP (PCB1)
4-CBP (PCB3)
2,2'-CBP (PCB4)
2,4-CBP (PCB7)
2,4'-CBP (PCB8)
4,4'-CBP (PCB15)
2,2',5-CBP (PCBI 8)
2,4,4'-CBP (PCB28)
2,4,5-CBP (PCB29)
2,2',4,4'-CBP (PCB47)
2,2',5,5'-CBP (PCB52)
3,3',4,4'-CBP (PCB77)
2,2',3,4,5'-CBP (PCB87)
2,2',4,5,5'-CBP (PCB101)
2,2',4,4',5,5'-CBP (PCBl53)
2,2,3,4,4,5,5'-CBP (PCBl80)

Hexachlorobenzene

Pentachlorobenzene

1,2,3,5-TetrachIorobenzene
1,2,4,5-TetrachIorobenzene

1,2,3,4-Tetrachlorobenzene

Compound Name

1.83
2.08

1.86

47.5
54.5
140.0
86.0
230.0

254.0
246.0
243.0
277.0
322.0

0.75
1.oo
-0.14
-0.66
-2.60

0.87
0.98
0.98
1.05
1.05
1.05
1.05
1.15
i. i 5
1.15
1.20
1.20
1.20
1.28
1.28

71.0
34.0
77.7
61 .O
24.4
45.0
148.5
44.0
57.5
78.5
41.5
86.5
180.0
112.0
77.0
103.5
109.5

255.9
274.0
291.0

158.0
309.5
112.0
109.0
89.0
109.5

290.8
290.8
290.8
354.5
318.0
320.0

1.55

Miscelanous Po/ych/oflhafedCompounds

154.2
188.6
188.6
223.1
223.1
223.1
223.1
257.5
257.5
257.5
292.0
292.0
292.0
326.4
326.4
360.9
395.4

-4.70
-3.20
-3.90

-2.52
-4.40
-2.15

-3.52
-2.96
-3.92

0.11
-0.30
-0.57
-0.58
-0.60
-1 .I0
-2.30
-0.84
-1.70
-1.95
-2.00
-2.30

Po/ychlohafedBiphenys (PCBs), Selecfed Congeners

215.9
215.9
215.9
250.3
284.8

q.y'

7.80
6.90
6.80

5.28
6.46
4.60

4.34
4.54
5.19
5.35
5.25
5.35
6.57
5.80
6.20
6.26
6.51
6.99
7.47
7.91
7.51
8.55

4.69
4.79
5.23
5.58
7.55

-log

3.30
2.69
3.49

3.63
4.33
3.94

2.00
1.83
1.76
2.36

1.93
1.55
1.77
1.62
1.74
2.14
2.12
1.43
1.89
2.08
1.88
1.70

1.30
1.47
1.44
(1.54 exp.)

0.95
0.60

6.36
5.70
5.50

3.81
3.80
3.78

4.01
4.53
4.61
4.97
5.30
5.10
5.33
5.60
5.62
5.90
6.29
6.09
6.50
6.37
6.36
7.15
7.36

4.72
5.18
5.80

4.64
4.66

-logYaw logK0,
calculated
(experimental)

PK,

t4

k
'd

t4

c-r

Dibenzofuran (DF)
2,8-DCDF
2,3,7,8-TCDF
2,3,4,7,8-PCDF
1,2,3,4,7,8-HCDF
Octachloro-DF

Dibenzo-p-dioxin (DD)
1-CDD
2,7-DCDD
1,2,3,4-TCDD
2,3,7,8-TCDD
1,2,3,4,7-PCDD
1,2,3,4,7,8-HCDD
Octachloro-DD

Ethylene oxide (epoxyethane)

Propyleneoxide (epoxypropane)
Tetrahydrofuran
1,4-Dioxane
1-Chloro-2,3-epoxypropane
(epichlorohydrine)
Di-2-chloroethylether
Methoxybenzene (anisole)
Ethoxybenzene (phenetole)
Styreneoxide

Dimethyl ether
Diethyl ether
Methyl-t-butyl-ether (MBTE)
Di-n-propyl ether
Di-isopropyl ether
n-Butyl-ethyl ether
D-n-butyl ether

c12c1602

-24.8
34.5
55.2
90.1
68.5
92.2
140.3

0.87
0.83
0.89
1.03
1.18
1.22
0.99
1.07
1.05

44.1
58.1
72.1
88.1
92.5
143.0
108.2
122.2
120.2

-46.8
-37.5
-31.0
-35.6

-111.0
-112.1
-108.5
11.0
-57.2
178.0
153.6
169.5
194.1

10.7
34.2
66.0
101.1
116.2
2.31
2.67
2.31
1.60

5.16
4.85
4.33
3.70
3.36

5.77
4.85
4.51
3.92
4.30
3.90
2.95

184.0
218.5
253.0
322.0
322.0
356.4
391.O
460.0

123.0
105.5
210.0
190.0
305.0
196.0
273.0
322.0

283.5
315.5
373.5
419.0
446.5
464.7
487.7
510.0

-1.26
-1.92
-3.92
-5.20
-6.70
-7.05
-8.29
-1 0.00

168.2
237.1
306.0
340.4
374.9
443.8

86.5
184.0
227.0
1196.0
225.5
258.0

287.0
375.0
438.0
464.7
487.7
537.0

-0.52
-3.41
-5.70
-6.46
-7.50
-9.30

Po/ych//OnatedDibenzofurans (PCDFs), Se/ected Congeners

C,,H6C120
C12H,C140
Cl2H3CI50
C12H2C160

C12H80

Cl 2 C P 2

-141.5
-116.3
-109.0
-123.2
-85.5
-103.0
-95.2

Po/ych/oflnatedDibenzo-p-Dioxins(FCDDs), Se/ectedCongeners
C12H,CI0,
C12H6C1202
Cl,H,C140,
C12H4CI,02
C12H,CI,02
C12H2C1602

C12H802

0.67
0.71
0.74
0.75
0.73
0.75
0.77

Misce//aneousEthers /nc/udngEpoxides

46.1
74.1
88.2
102.2
102.2
102.2
130.2

AhNhatic Ethers
(1.40 exp.)
1.49
1.54
0.97
0.98
I .29
0.69

4.55
7.21
8.86
9.16
10.66
11.58

5.33
5.72
7.83
8.77
10.22
9.48
10.94
12.79

1.15
1.80
2.18
1.63

2.36
2.59
3.23
3.87
3.23
4.11

2.32
2.59
2.48
2.82
2.87
3.96
3.74
3.60

2.93
1.92
1.90
3.16

-0.93 (1bar)
-0.91
miscible
(2.55 exp.)
miscible
(3.71 exp.)
0.15
2.88

0.05
0.34
1.50
1.10
1.20
2.75

4.31
5.44
6.10
6.50
7.00
8.00

4.30
4.90
5.70
6.60
6.80
7.40
7.80
8.20

1.29
2.11
2.51
1.55

0.46
-0.27
0.30

0.03

-0.30

0.10
0.89
0.94
2.03
1.52
2.03
3.21

c)

3-Nitrophenol
4-Nitrophenoi
2,4-Dinitrophenol
2,4-Dinitr0-6-methylphenol
(dinitro-ocresol; DNOC)

2-Nitrophenol

2-Chlorophenol
3-Chlorophenol
4-C hlorophenol
2,4-Dichlorophenol
2,4,5-Trichlorophenol
2,4,6-Trichlorophenol
2,3,4,5-Tetrachlorophenol
2,3,4,6-Tetrachlorophenol
Pentachlorophenol

3,CDimethylphenol
2,4,6-Trimethylphenol
4-n-Butylphenol
4- t-Butylphenol
4-n-Octylphenol
4-n-Nonylphem!

4-Ethylphenol
2,6-Dimethylphenol

3-Methylphenol (m-cresol)
4-Methylphenol (p-cresol)

2-Methylphenol (0-cresol)

Phenol

Compound Name

'O,H,

C7H6N205

C6H4N2'5

c6H5N03

C6H5N03

C6H!iN03

C,H,CIO
C,H,CIO
C,H,CIO
C6H4CI,0
C,H,CI,O
C,H,CI,O
C,H2CI,0
C,H,CI,O
C6HCI,0

C15H24G

C14H220

C10H140

1'

C9H12O

C8H100

C,Hl,O

C8H100

C7H80

C7H80

C7H80

C6H60

Molecular
Formula

139.1
139.1
184.6
198.1

139.1

128.6
128.6
128.6
163.0
197.5
197.5
231.9
231.9
266.3

122.2
136.2
150.2
150.2
206.3
220.4

67.0
72.0
22.0
99.0
41.5
96.0

47.0
49.0

11.9
35.2

30.7

40.9

1.48

1.55

1.26
1.25
1.31
1.38
1.50

96.5
114.0
114.1
86.5

44.7

Nifropbeno/s

9.8
32.6
42.7
43.7
62.5
68.8
117.0
69.5
189.3

r,

295.0

248.0
238.0

219.0
203.0

202.1
201.9

191.0

181.8

("C)

215.0

243.5

175.2
214.0
219.0
213.0

Ch/orintedPbeno/s

1.51

0.98

1.14

1.03
1.13

1.03
1.03

108.1
108.1

1.05
1.05

122.2
122.2

("C)

Gl

A/ky/atedPheno/s

P,
(gcma)

108.1

94.1

(g.mol-')

-1 . I 4

-2.26

1.26

2.50
1.54
1.27
1.20
0.62
0.37
-1 .oo
-0.55
-2.04

0.08
-1.14
-1.15

-0.07
0.82

0.80
1.28

1.30
1.20

1.60

1.79

log p,*lPa

q;'

1.03
0.98
2.74
3.00

2.03

0.65
0.69
0.68
1.57
2.22
2.37
3.15
3.10
4.15

1.40
2.10
2.31
2.11
4.18
4.64

1.18
1.29

0.67
0.75

0.61

0.005

-log

4.53

7.66

3.10
(3.40 exp.)

3.24
4.16
4.43
3.61
3.55
3.65
4.24
3.84
4.28

4.20
3.35
2.89

4.59
(4.79 exp.)
4.18
(4.30 exp.)
4.42
4.44
(4.49 exp.)
4.40
3.70
(3.56 exp.)
5.06
3.47

2.00
1.96
1.66
2.12

1.78

2.19
2.48
2.42
3.09
3.90
3.67
4.87
4.45
5.24

5.76

2.23
2.73
3.64
3.14

2.50
2.36

1.98
1.93

-l0gYaw logK;,,
calculated
(experimental)

8.36
7.06
4.01
4.31

7.15

8.44
8.98
9.29
7.85
6.91
6.19
6.35
5.40
4.83

9.90

10.34
10.90

10.00
10.63

10.05
10.25

PK;,

w
t
4

58.1
72.1
86.1

Propanone (acetone)
Butanone
2-Pentanone

182.2

100.2
98.1
120.2

56.1
106.1

2-Propenal (acrolein)
Benzaldehyde

2-Hexanone
Cyclohexanone
Methyl-phenyl-ketone
(acetophenone)
Diphenylketone (benzophenone)

0.81
0.85

72.1
86.1
100.2

iso-Butanal (isobutyraldehyde)
n-Pentanal (valeraldehyde)
Hexanal

0.81
0.95
1.03

0.79
0.81
0.81

0.84
1.04

0.78
0.87
0.80

30.0
44.1
58.1
72.1

261.9

48.0

-55.8
-32.1
19.6

-94.7
-87.0
-76.9

Ketones

-87.3
-26.0

-65.0
-93.5
-56.0

-92.0
-1 23.0
-80.0
-96.4

Aldehydes

121.5

305.4

128.6
155.6
202.0

56.1
79.6
102.3

52.6
178.8

64.1
103.0
131.0

-1.05

3.20
2.78
1.67

4.50
4.09
3.70

4.56
2.24

4.36
3.66
3.17

5.72
5.08
4.63
4.19

-1.80

2.82

0.76
0.63
1.35

0.16

miscible

1.55

1.30

0.01

4.00

3.62

-1.49

113.5

-0.79

85.5

227.5
227.5

2.86

-0.24

-21 .oo
20.8
48.0
74.8

4.38
(4.28 exp.)
4.11

0.70

4.62

(2.80 exp.)
(2.60 exp.)
2.53
(2.58 exp.)
2.43
2.98
3.37

(4.90 exp.)
(2.52 exp.)
(2.50 exp.)
2.20
(2.33 exp.)
(2.10 exp.)
(2.22 exp.)
1.92
(2.06 exp.)
(2.27 exp.)
2.60
(2.95 exp.)

4.19

4.26

4.32

(8.78)

0.20

2.52

0.80

(9.32)

0.00

7.07

3.74

3.18

1.38
0.71
1.63

-0.24
0.29
0.90

-0.01
1.48

1.78

0.45
0.59
0.88

6.26

7.56

3.77

4.45

8.52

9.34
12.60
9.32
11.10
9.85
11.40

3.26

1.32

0.59

0.88

(6.65)

0.39

74.0

1.32

-2.59

-2.93

-0.65

193.0

Methanal (formaldehyde)
Ethanal (acetaldehyde)
Propanal
nButanal (butyraldehyde)

(tetrachloroguaicol)

Tetrachloro-2-methoxyphenol

4,5,6-Trichloro-2-methoxyphenol
(4,5,6-trichloro-guaiacol)

(3,4,5-Trichloro-guaiacol)

(4,5-dichloroguaiacoI)
3,4,5-trichloro-2-methoxyphenol

4,5-Dichloro-2-rnethoxyphenol

205.0

32.0

124.1

287.0

172.0

1.33

110.1

1,4-Dihydroxybenzene
(hydroquinone)
2-Methoxyphenol (guaiacol)

277.0

110.0

1.27

110.1

245.0

1,3-Dihydroxybenzene (resorcinol)

104.0

1.15

110.1

1,2-Dihydroxybenzene(catechol)

Misce//aneousPhenoLc Compounds

%3

P
d

Aminobenzene (aniline)
2-Methylaniline (o-toluidine)

Dimethylphthalate
Diethylphthalate
Di-n-propyl-phthalate
Di-n-butyl-phthalate
Benzys-n-butyl-phthasa~e
Di-(2-ethylhexyl)-phthalate

Hexyl acetate
Vinyl acetate
Methyl benzoate
Ethyl benzoate

OHl 0
4'

4
8'

1!3H2004

6H2204

C 7 H P

C 6 H P

C24H38Q4

'1

C12Hl 4'

'1

C9Hl002

C8H802

C4H602

C8H1602

C6H1202

C A0 0 2

Propyl acetate

Butyl acetate

C4H802

C3H602

C8H604

C7H603

C8H802

C7H602

C6H1202

C4H802

C3H602

C2H402

Molecular
Formula

Ethyl acetate

Methyl acetate

Hexanoic acid
Benzoic acid
Phenylacetic acid
Salicylic acid
(2-hydroxy benzoic acid)
o-Phthalic acid

Acetic acid
Propanoic acid
Butanoic acid (butyric acid)

Compound Name

93.1
107.2

194.2
222.2
250.3
278.3
312.4
390.6

144.2
86.1
136.2
150.2

116.2

102.1

88.1

74.1

166.1

116.1
122.1
136.2
138.1

60.1
74.1
88.1

(g.mol-I)

4.

210.0

-3.5
122.4
77.0
159.0

16.7
-20.7
-5.7

CarboxykcAcids

("C)

am

205.0
249.2
265.0
211.0

117.9
141.1
163.7

("C)

Tb

1.01
1.oo

1.05
1.12
0.98

1.19
1.23

0.88
0.93
1.09
1.05

0.88

-6.3
-16.3

Aromatic Amihes

-35.0
<-35.0
-50.0

5.5
-40.5

Fhihahtes

-80.9
-92.8
-12.1
-34.0

-73.5

-95.0

-4: .5

0.90
0.89

-98.1

0.93

184.4
200.3

283.7
296.0
304.5
340.0
370.0
385.0

171.5
72.5
199.5
212.4

126.1

101.5

77.1

56.9

CarboxykcAcid Esters

1.44

0.93
1.27

0.99
0.96

Pi
(gcm4)

1.92
1.55

-2.28
-2.94
-2.72

0.38
-0.66

2.27
4.15
1.72
1.38

3.20

3.65

4.10

4.46

0.70
-0.96
-0.08
-1.70

3.32
2.70
2.18

log p,?lPa

0.44
0.82

1.66
2.44
3.36
4.36
5.08
7.13

2.46
0.64
1.81
2.63

1.28

0.67

-0.04

-0.52

1.38

1.55
0.92
1.78

miscible
miscible
0.19

-log C
':

4.03
4.02

4.31
4.25
1.98

4.35
4.61

2.45
(2.04 exp.)
2.33
(2.16 exp.)
2.07
(2.05 exp.)
1.91
(1.94 exp.)
1.66
1.60
2.86
2.38

0.95
1.32

1.53
2.39
3.27
4.61
4.91
7.48

2.83
0.73
2.20
2.64

1.80

1.24

0.69

0.20

0.73

(4.95 exp.) -0.25

(4.74 exp.) 0.33
4.02
0.79
(4.66 exp.)
(4.56 exp.)
1.92
5.80
1.89
1.41
5.55
5.31
2.24

4.63
4.44

4.87
4.19
4.31
2.97
13.40
2.89
5.51

4.87
4.85

4.75

-lOgy,,
~0gYow P y ,
calculated
(experimental)

5E

'd

>

Q\

t
4
0

CI

79.1
93.1
93.1
93.1
107.2
107.2
129.2
129.2

123.1
137.1

Pyridine
2-Methylpyridine (2-picoline)
3-Methylpyridine (3-picoline)
4-Methylpyridine (4-picoline)
2,3-Dimethylpyridine (2,3-lutidine)
2,6-Dimethylpyridine (2,6-lutidine)
Quinoline

isoquinoline

Nitrobenzene
2-Methylnitrobenzene
(2-nitrotoluene)

-92.5
-96.0
-1 17.2
-81 .O
-49.5
-83.0
-50.0
-22.9

Ahphafic Amines

49.5
111.5

-31.5
43.7
11.2
51 .O
2.5
-1 4.0
-1 0.3
71.O
71 .O
53.0
120.0

-6.5
7.4
2.9
16.6
56.1
48.7
77.9
132.8

300.9
306.0

214.0
228.0
194.0
208.8
229.5
231.3
272.0
302.0
401 .O

200.4

203.3

1.20
1.16

1.10

0.98
0.94
0.95
0.95
0.94
0.92
1.10

5.7
-9.9

Nitrohenzenes

26.5

-41.6
-66.7
-18.1
3.7
-15.5
-6.1
-14.8

210.8
222.0

243.2

115.3
129.4
144.1
145.4
163.5
144.1
237.1

HeterocycicN-Compound!

0.71
0.72
0.74
0.77

31.1
45.1
59.1
45.1
73.1
59.1
73.1
101.2

Methylamine
Dimethylamine
Trimethylamine
Ethylamine
Diethylamine
n-Propylamine
n-Buthylamine
n-Hexylamine

1.16

1.21
1.22
1.43

0.99
1.04
0.98

1.13
1.06

107.2
107.2
121.2
121.2
121.2
127.6
127.6
127.6
162.0
169.2
184.2
143.2
143.2

C12HllN
C12H12N2

C*HllN
C,H,CIN
C,H,CIN
C,H,CIN
C,H5C12N

'BH1l

C8H11N

C7H9N
C,H9N

1-Naphthylamine
2-Naphthylamine

3-Methylaniline (m-toluidine)
4-Methylaniline (p-toluidine)
2,6-Dimethylaniline
3,4-Dimethylaniline
N,N-Dimethylaniline
2-Chloroaniline
3-Chloroaniline
4-C hloroaniline
3,4-Dichloroaniline
N-Phenylaniline (diphenylamine)
4,4'-Diaminobiphenyl (benzidine)

1.48
1.43

3.44
3.18
3.12
2.88
2.62
2.87
0.08

5.55
5.31
5.34
5.15
4.50
4.62
4.11
3.07

1.95
1.54
0.98
0.40
0.36
-1.22

1.42
1.60
1.30

1.79
2.35

1.33

0.25

1.92

0.85
1.15
1.41
1.65
2.04
1.53
1.37
1.64
3.24
3.53
2.66

3.12
2.61

(3.44 exp.)
(3.40 exp.)
(3.50 exp.)
(3.62 exp.)
(3.54 exp.)
(3.37 exp.)
4.98
(4.20 exp.)

(3.34 exp.)
(3.15 exp.)
(2.56 exp.)
(3.30 exp.)
(2.98 exp.)
(3.22 exp.)
(3.11 exp.)
3.07
(2.90 exp.)

5.34
5.48

2.40
3.32
4.04
4.35
2.79
4.08

4.12
3.64
3.68

1.85
2.30

0.65
1.ll
1.22
1.22
1.65
1.68
2.06

-0.57
-0.38
0.27
-0.13
0.50
0.32
0.98
2.06

2.25
2.30

1.40
1.39
1.84
1.84
2.31
1.88
1.99
1.83
2.70
3.50
1.34

5.40

5.25
5.97
5.67
5.99
6.57
6.65
4.90

10.80
9.80
10.80
10.90
10.70
10.70

4.72
5.17
3.95
5.28
5.12
2.65
3.52
4.00
2.97
0.90
3.57
4.66
3.92
4.15

?5

+p

Tributylphosphate
Tri-o-cresylphosphat
Parathion
Methylparathion
Fenthion
Disulfoton

Simazine
Atrazine
Cyanazine
Propachlor
Alachlor
Metolachlor
Carbaryl
Carbofuran
Fenuron
Diuron
lsoproturon

1,3-Dinitrobenzene
1-Methyl-2,4-dinitrobenzene
(2.4-dinitrotoluene)
1,3-Dinitr0-2-methylbenzene
(2,6-dinitrotoluene)
1,3,5Trinitrobenzene
2-Methyl-l,3,5-trinitrobenzene
(2,4,64rinitrotoluene 'TNT")

3-Chloronitrobenzene
4-Chloronitrobenzene

3-Methylnitrobenzene
(3-nitrotoluene)
4-Methylnitrobenzene
(4-nitrotoluene)
2-Chloronitrobenzene

Compound Name

1.28

182.1
122.9
80.8

65.5

89.9
70.3

45.0
83.3

33.0

-1.82
-3.07

-1.12

-1.92
-1.54

0.27
0.44

235.6
240.5
301.9

0.70

1.20

1.28

log p,*lPa

245.3

238.3

232.0

("C)

Tb

1.23
1.18
1.08
1.48
1.16

1.13
1.13

1.30
1.19

226.0
175.0
167.0
71 .O
41 .O
C 25
142.0
152.5
135.5
158.5
155.5

C-4.0
<-4.0

-5.07
-4.40
-6.67
-1.70
-2.70
-2.40
-4.57
-4.12

0.98
1.21
1.27
1.36
1.25
1.14

50
6.1
37.5
7.5
<25

CO

-0.1 0
-3.00
-3.22
-2.70
-2.70
-1.80

Pbosphok- and Jbiopbosphoric Acid (Tbio)sfers

201.7
215.7
240.7
211.7
269.8
283.8
201.2
221.3
164.2
233.1
206.3

Piazine-, Carbamide-, Carbamafe-, and Urea Pesfiches

213.1
227.1

1.52

168.1
182.1

157.6
157.6

157.6

51.6

1.39

137.1

("C)

Jm

15.9

pi
(gcm")

137.1

(g.mol-')

263.3
2H270,P
368.4
C,lH,lO,P
CloH14N05PS 291.3
263.5
CBHl,NO,PS
278.3
C, H
, ,O,PS,
274.4
C8Hlg02PS3

1'

C9Hl2N2O
C9HlOCIZNZO
C l 2H18NZO

C12H15N03

1'

5H22CIN02
C l 2% NO2

C,,H,,CINO
C,H,CINO

C9H13CIN6

C8H10CIN5

C7H12CIN5

C7H5N306

C6H3N306

C7H6N204

C7H6N204

C6H4N204

C6H4CIN02

C6H4CIN02

C6H4CIN02

C7H7N02

C7H7N02

Molecular
Formula

qrt

2.65
5.31
4.30
4.00
3.74
4.20

4.55
3.86
3.15
2.55
3.05
2.75
3.22
2.81
1.63
3.76
3.57

2.81
3.24

3.00

2.54
2.86

2.73
2.92

2.69

2.43

2.43

-log

3.84
4.08
5.31
5.10
5.35
4.00

6.91
6.93
9.90
5.54
6.04
6.04
7.74
7.70

5.40
6.22
(5.98 exp.)

3.00
(2.74 exp.)
3.39
3.03
(2.66 exp.)
5.77
5.25
(4.80 exp.)
4.51

2.76

2.68

2.50
5.11
3.81
3.00
4.10
4.02

2.18
2.65
2.22
2.20
2.95
3.13
2.36
1.52
0.98
2.60
2.50

1.18
1.98

2.03

1.49
2.00

2.48
2.50

2.45

2.38

2.43

logy,,

calculated
(experimental)

-10gyaw
PK;,

!%

-23

'd

0
00

h,

Environmental Organic Chemistry, 2nd Edition.

Rene P. Schwarzenbach, Philip M. Gschwend and Dieter M. Imboden
Copyright 02003 John Wiley &L Sons, Inc.

1209

Appendix D

TEMPERATURE
DEPENDENCE
OF EQUILIBRIUM
CONSTANTS
AND RATECONSTANTS
D.l

Temperature Dependence of Equilibrium Constants and Rate

Constants as a Function of the Corresponding Enthalpy Changes
and Activation Energies, Respectively

D.2

Temperature Dependence of the Ion Product of Water

1210

Appendix

Table D.1 Temperature Dependence of Equilibrium Coristants (Kilz,K,) or Rate Constants ( k ) as a Function of
the Corresponding Enthalpy Changes [A12Hi(Eq. 3-51), &@ (Eq. 8-20)] or Activation Energies [E, (Eq. 12-30)],
Respectively. Values Given as Percent of the Value at 25C (T = 298 K)
A@ *
or E,
(kJ-mol-')

0C

5C

10C

15C

20C

25C

30C

35C

10
15
20
25
30
35
40
45
50
55
60
65
70
75
80
85
90
95
100
105
110
115
120
125
130
135
140
145
150

69.1
57.4
47.7
39.7
33.O
27.4
22.8
19.0
15.8
13.1
10.9
9.1
7.5
6.3
5.2
4.3
3.6
3 .O
2.5
2.1
1.7
1.4
1.2
1.o
0.8
0.7
0.6
0.5
0.4

74.8
64.7
55.9
48.4
41.8
36.2
31.3
27.1
23.4
20.3
17.5
15.1
13.1
11.3
9.8
8.5
7.3
6.3

80.7
72.6
65.2
58.6
52.6
47.3
42.5
38.2
34.3
30.8
27.7
24.9
22.4
20.1
18.1
16.2
14.6
13.1
11.8
10.6
9.5
8.5
7.7
6.9
6.2
5.6
5.0
4.5
4.0

86.9
81.0
75.6
70.4
65.7
61.2
57.1
53.2
49.6
46.3
43.1
40.2
37.5
35.0
32.6
30.4
28.3
26.4
24.6
23.0
21.4
20.0
18.6
17.3
16.2
15.1
14.1
13.1
12.2

93.3
90.2
87.1
84.2
81.3
78.6
75.9
73.3
70.9
68.5
66.2
63.9
61.7
59.7
57.6
55.7
53.8
52.0
50.2
48.5
46.4
45 .3
43.8
42.3
40.8
39.5
38.1
36.8
35.6

100.0
100.o
100.o
100.o
100.o
100.o
100.o
100.o
100.0
100.o
100.o
100.o
100.o
100.o
100.0
100.o
100.0

106.9
110.5
114.2
118.1
122.1
126.3
130.5
134.9
139.5
144.2
149.1
154.2
159.4
164.8
170.4
176.1
182.1
188.3
194.6
201.2
208.1
215.1
222.4
229.9
237.7
245.7
254.1
262.7
271.6

114.0
121.7
130.0
138.8
148.2
158.2
168.9
180.3
192.6
205.6
219.5
234.4
250.2
267.2
285.3
304.6
325.2
347.2
370.8
395.9
422.7
45 1.3
48 1.9
514.5
549.3
586.5
626.2
668.6
713.9

A12Hi 9

5.5

4.7
4.1
3.5
3.1
2.7
2.3
2 .o
1.7
1.5
1.3

100.o

100.0
100.0
100.0
100.o
100.o
100.0
100.0
100.o
100.o
100.o
100.o

Average factor for

a change in tem40C peratureof 10C
121.3
133.7
147.2
162.2
178.6
196.8
216.8
238.8
263 .O
289.7
319.2
351.6
387.3
426.6
469.9
517.6
570.2
628.1
691.8
762.1
839.5
924.7
1018.6
1122.0
1236.O
1361.5
1499.7
1652.0
1819.8

Table D.2 Temperature Dependence of the Ion Product of Water

(from Stumm and Morgan, 1996)
T/"C
0
5
10
15

Kw
0.12 x
0.18 x
0.29 x
0.45 x

lO-I4

10-14
10-14
10-14

PKW

T/"C

K
W

PKW

14.93
14.73
14.53
14.35

20
25
30
35

0.68 x 10-14
1.01 x 10-14
1.47 x 10-14
5.48 x lO-I4

14.17
14.00
13.83
13.26

~~

log K,,, = 4 4 7 1 / T + 6.0875 -- 0.01706 T (T in K).

~~

~~

I .2
I .2

1.3
1.4
1.5
1.6
1.8
1.9
2 .o
2.2
2.3
2.5
2.7
2.9
3.1
3-3
3.6
3.8
4.1
4.4
4.7
5.1
5.4
5.8
6.3
6.7
7.2
7.8
8.3

Environmental Organic Chemistry, 2nd Edition.

Rene P. Schwarzenbach, Philip M. Gschwend and Dieter M. Imboden
Copyright 02003 John Wiley &L Sons, Inc.

Appendix E

PROPERTIES
OF THE EARTH
E.1

Properties of the Earth

E.2

Stocks and Flows of Water on Earth

1211

1212

Appendix

Table E.l Masses, Volumes, and Areas of the Earth

Mass of Earth
Atmosphere
Stratosphere
Oceans
Water in atmosphere
Surface fresh water

5.98 x 1024kg
5.14 x 101*kg
0.5 x 101*kg
1.4 x 1021kg
1.3 x 10l6kg
1.26 x 1017kg

Area total
Total land
Eurasia
Africa
America
Antarctica
Oceania

5.10 x 1014 mz
1.48 x 1014m2
0.536 x lOI4 m2
0.298 x l O I 4 m2
0.417 x 1014m2
0.149 x 1014m2
0.089 x 1014m2
1.33 x 1014m2

Ice-free land
Total ocean
Ice-free Pacific Ocean
Ice-free Atlantic Ocean
Indian Ocean
Ice-free Arctic ocean
Sea ice (average)
Volume of oceans
Volume of mixed ocean layer
Mean ocean depth
Mean depth of oceanic mixed surface layer

3.61 x 1014m2
1.66 x 1014m2
0.83 x 1014m2
0.65 x 1014m2
0.14 x 1014m2
0.33 x 1014m2
137 x 101*m3
2.7 x 1OI6m3
3740 m
75 m

Table E.2 Stocks and Flows of Water on Earth

Volume of oceans
Ice
GroundwateP
Freshwater lakes
Saline lakes and inland seas
Soil water
Atmosphere
Water in living biomass
Average amount in stream channels
Global flow rates of water
Precipitation on the sea
Evaporation from the sea
Precipitation on land
Evapotranspiration from the land
Runoff
a About one

1370 x l O I 5 m3
29 x 1015m3
8.3 x 1015m3
0.125 x 10l5m3
0.104 x 1015m3
0.067 x 10l5m3
0.013 x l O I 5 m3
0.003 x 10l5m3
0.001 x l O I 5 m3
total flux
(10'2 m3yr1)
40 1
456
108
62
46

flux per areab

tm Yr-9
1.11
1.26
0.73
0.42
0.31

half of the stock lies within a depth of 1 km. per land or ocean area, respectively