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 (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. (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).
Compound Name
Molecular
Formula
log p,*lPa
-log
qGt
-logH;,,
myowPK;,
calculated
(experimental)
n-Alkanes
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
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
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
-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
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
2.82 (1bar)
2.69 (1bar)
2.85 (1bar)
2.98 (1bar)
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
7.80
8.08
-2.32
-0.68
-0.09
5.56
4.96
5.24
4.45
4.63
3.81
3.07 (1bar)
3.18
3.34 (1bar)
3.80
3.65
4.67
-1.68
-1.75
-1.95
-1.86
-1.89
-2.09
5.45
4.86
5.00
4.70
4.63
3.95
4.07
4.10
4.40
3.79
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
1.09
1.81
2.36
2.89
3.39
4.00
4.66
5.15
5.65
6.25
Branched A/kanes
2-Methylpropane (isobutane)
C A 0
2-Methylbutane (isopentane)
C5H12
2,2-Dimethylpropane (neopentane) C5H12
2-Methylpentane (isohexane)
C6H14
2,2-Dimethylbutane (neohexane)
C6H14
2,2,4-Trimethylpentane (isooctane) C8H,8
58.1
72.2
72.2
86.2
86.2
114.2
0.56 (L)
0.62
0.59 (L)
0.64
0.65
0.69
-159.4
-159.9
-16.6
-153.8
-99.8
-107.4
-11.7
27.9
9.5
60.1
49.7
99.2
2.82
3.11
3.60
3.42
Unsaturated andAhicychic ffydrocarbons
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
C5H8
C5H10
C6H10
C6H12
C6H12
C7H14
54.1
68.1
68.1
68.1
70.1
80.1
82.1
84.2
84.2
98.2
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
1.99
2.05
3.00
2.30
2.86
3.44
3.40
3.88
r
w
\o
00
A/ky/a fed Benzenes
80.1
4.10
1.65
-95.0
110.6
3.57
2.22
0.86
-95.0
136.2
3.09
2.80
104.2
0.91
-31 .O
145.1
2.94
2.53
Benzene
C6H6
78.1
0.88
Methylbenzene (toluene)
C,H8
92.2
0.87
Ethylbenzene
C8HlO
106.2
Vinylbenzene (styrene)
5.5
1,PDimethylbenzene (0-xylene)
C8HlO
106.2
0.88
-25.2
144.4
2.95
2.75
1,3-Dimethylbenzene (m-xylene)
C8HlO
106.2
0.86
-47.8
139.1
3.04
2.82
1,4-Dimethylbenzene (p-xylene)
C8HlO
106.2
0.86
13.3
138.1
3.07
2.77
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
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
-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
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
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
3.34
3.33
3.23
3.33
3.38
3.20
3.10
3.95
3.73
3.60
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
‘gHl2
‘gH12
‘SH12
‘gHl2
‘gH12
‘gH12
‘gHl2
‘10H14
ClOH14
C10H14
C10H14
C10H14
C11H16
C12H18
C12H18
4.58
4.59
5.20
5.84
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
0.70
0.15
0.06
1.35
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
Po&cyc/ic Aromatic HydrocarbonsandRe/afed Compounds
lndane
Naphthalene
1-Methylnaphthalene
2-Methylnaphthalene
Acenaphthene
Acenaphthylene
Fluorene
C9H10
C l OH8
CllHlO
CllHlO
C l 2H10
C12H8
C13HlO
118.2
128.2
0.96
1.16
-51.4
80.2
178.0
218.0
2.30
1.05
3.03
3.60
142.2
142.2
154.2
1.02
1.01
1.05
-22.0
35.0
96.2
244.0
241.0
278.0
0.92
0.95
-0.51
3.71
3.75
4.61
152.2
166.2
0.90
1.20
92.5
116.0
270.0
295.0
-0.05
-1.02
4.59
4.94
1.06
1.74
(1.72 exp.)
1.76
1.69
2.29
(2.28 exp.)
1.85
2.47
(2.39 exp.)
3.33
3.33
3.87
3.99
4.20
4.00
4.32
w
w
W
W
Compound Name
Molecular
Formula
fY
(g.mol-I)
P,
(gem")
Trn
r,
("C)
("C)
log p,*lPa
-log
qCt
Phenanthrene
c14H10
178.2
0.98
101.0
339.0
-1.66
5.20
Anth racene
C14H10
178.2
1.25
217.5
341.0
-3.01
6.60
Fluoranthene
C16H10
202.3
1.25
110.5
384.0
-2.91
5.96
Pyrene
C16H10
202.3
1.27
156.0
403.0
-3.09
6.16
Benzo(a)anthracene
Chrysene
Benzo(a)pyrene
C18HlZ
C,8H,Z
CZOHIZ
228.3
228.3
252.3
1.25
1.28
160.6
255.0
176.5
437.5
448.0
496.0
-4.60
-6.22
-6.15
7.32
8.05
8.14
Perylene
C,OH,Z
252.3
277.0
503.0
-7.85
8.80
-1ogy,,
logK;ow PK;,
calculated
(experimental)
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
4.57
4.68
5.23
5.13
5.91
5.81
6.13
6.25
CMoriated C,- to C4-Compouna's
0.92 (L)
1.33
-97.7
-95.1
-24.2
40.1
5.76
4.76
119.4
1.48
-63.3
61.4
4.40
153.8
1.59
76.7
4.16
CZH4C'Z
99.0
1.18
-97.3
57.3
4.49
1,2-Dichloroethane
CZH4C1Z
99.0
1.25
-35.5
83.6
4.05
1, I ,1-Trichloroethane
CZH3C13
133.4
1.34
-31.4
73.9
4.22
l11,2-Trichloroethane
CZH3C13
133.4
1.44
-37.0
113.6
3.60
1,1,2,2-Tetrachloroethane
CZHZC14
167.9
1.60
-40.8
146.3
2.90
1.68
2.09
0.91 (L)
-29.0
187.5
-1 53.8
160.8
187.5
-1 3.7
2.79
1.70
5.55
Dichloromethane
CH3CI
CH,CI,
50.5
84.9
Trichloromethane
CHCI,
Tetrachloromethane
CCI,
1,I -Dichloroethane
Chloromethane
-23.0
Pentachloroethane
Hexachloroethane
Chloroethene
C,HCI,
CzH3CI
202.3
236.7
62.5
1, I -Dichloroethene
CZHZCIZ
96.9
1.22
-1 22.0
31.7
4.90
CZHZCIZ
96.9
1.27
-81 .O
60.0
4.45
CZHZC',
96.9
1.27
-50.0
48.0
4.61
cZc16
0.98 (lbar)
0.70
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.)
-0.10
1.59
(-0.03 exp.)
1.28
0.66
(0.79 exp.)
1.19
0.59
(0.46 exp.)
0.91
1.31
1.95
2.77
1.79
1.46
2.49
2.34
2.39
3.22
3.93
1.27
1.48
1.86
2.09
r
N
0
0
Trichloroethene
C,HCI,
131.4
1.46
-73.0
87.0
4.00
2.08
Tetrachloroethene
c2c14
165.8
1.62
-22.4
121.1
3.40
3.07
3-Chloro-1-propene
C3H5CI
76.5
0.94
-135.0
44.9
4.70
1.33
3.6
96.7
5.34
3.81
0.79 (1bar)
1.18
8.3
149.6
2.86
1.91
0.31
(0.40 exp.)
-0.08
(0.1 2 exp.)
0.36
(0.42 exp.)
2.42
0.35
1.40
(1.20 exp.)
1.62
(1.72 exp.)
1.50
1.55
1.19
1.88
2.88
1.45
Brominatedand Iodated C - and C,-Compound
(L)
Bromomethane
Dibromomethane
CH,Br
CH,Br,
94.9
173.9
1.68
2.50
Tribromomethane
CHBr,
252.8
2.89
Bromoethane
C,H5Br
1,e-Dibromoethane
Bromoethene
lodomethane
C!2H4Br2
109.0
187.9
107.0
141.9
1.45
2.18
1.49 (L)
2.28
-119.0
9.8
-139.5
-66.5
38.4
131.5
15.8
42.5
4.80
3.21
5.15
4.73
1.09
1.63
lodoethane
C2H51
156.0
1.94
-111.0
72.4
4.26
1.60
0.94
1.55
2.64 (1bar)
C,H,Br
CH31
-93.6
-52.6
1.01
0.66
(0.65 exp.)
0.53
2.67
1.61
1.96
1.57
1.51
2.00
Mixed Ha/ogenatedC -and C2-Compounds
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)
1.41
2.10
2.16
3.87
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
2.78
-88.0
-57.1
-158.0
68.1
90.0
-29.8
4.29
3.82
5.75
1.18
-111.0
23.8
5.03
187.4
1.57
-35.0
47.6
4.68
203.8
1.64
-25.5
92.8
129.4
163.8
120.9
1.93
1.97
1.33
137.4
(L)
2.53
3.16
3.73
Ch/orobenzenes
Chlorobenzene
C6H,CI
112.6
1.11
-45.2
132.0
3.20
2.39
147.0
1.30
-1 7.0
180.0
2.30
3.05
147.0
1.29
-24.7
173.0
2.45
3.08
147.0
1.25
53.1
174.0
2.05
3.30
181.5
181.5
181.5
1.69
1.45
1.39
52.0
17.0
63.5
218.5
213.5
208.0
1.45
1.58
1.50
3.94
3.78
4.53
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
3.40
3.47
3.45
4.14
4.06
4.19
Compound Name
1,2,3,4-Tetrachlorobenzene
1,2,3,5-TetrachIorobenzene
1,2,4,5-TetrachIorobenzene
Molecular
Formula
C6H2C14
C6H2C14
C6H2C'4
Pentachlorobenzene
C6HC15
Hexachlorobenzene
c6c16
-log
215.9
215.9
215.9
250.3
284.8
1.86
1.83
2.08
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
q.y'
4.69
4.79
5.23
5.58
7.55
-logYaw logK0,
calculated
(experimental)
0.95
0.60
1.30
1.47
1.44
(1.54 exp.)
4.64
4.66
4.72
5.18
5.80
Po/ychlohafedBiphenys (PCBs), Selecfed Congeners
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)
C12HlO
1'
2 H9CI
ClZH9CI
Cl2H8CIZ
C l2H8CIZ
C1zHaC'z
C12H8CIZ
C1ZH7C'3
C12H7Ci3
1'
ZH7C13
1'
2H6C14
1'
2 H6C14
1'
ZH6I'4
C1ZH5C15
C12H5C15
C12H4C16
1'
2H&17
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
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
1.93
1.55
1.77
1.62
1.74
2.14
2.12
1.43
1.89
2.08
1.88
1.70
-3.52
-2.96
-3.92
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
2.00
1.83
1.76
2.36
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
158.0
309.5
112.0
-2.52
-4.40
-2.15
5.28
6.46
4.60
3.63
4.33
3.94
3.81
3.80
3.78
109.0
89.0
109.5
-4.70
-3.20
-3.90
7.80
6.90
6.80
3.30
2.69
3.49
6.36
5.70
5.50
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
0.11
-0.30
-0.57
-0.58
-0.60
-1 .I0
-2.30
-0.84
-1.70
-1.95
-2.00
-2.30
Miscelanous Po/ych/oflhafedCompounds
a hexachlorocyclohexane (a-HCH) C6H6C16
p hexachlorocyclohexane (6-HCH)
C,H,CI,
y hexachlorocyclohexane
(lindane, yHCH)
p,p'DDT
AP' -DDE
AP' -DDD
C6H6C16
14H9C '5
C14H8Ci4
C14H10C'4
290.8
290.8
290.8
354.5
318.0
320.0
1.55
PK,
c-r
t4
0
t4
k
x
'd
5
E
x
AhNhatic Ethers
46.1
74.1
88.2
102.2
102.2
102.2
130.2
Dimethyl ether
Diethyl ether
Methyl-t-butyl-ether (MBTE)
Di-n-propyl ether
Di-isopropyl ether
n-Butyl-ethyl ether
D-n-butyl ether
0.67
0.71
0.74
0.75
0.73
0.75
0.77
-141.5
-116.3
-109.0
-123.2
-85.5
-103.0
-95.2
-24.8
34.5
55.2
90.1
68.5
92.2
140.3
5.77
4.85
4.51
3.92
4.30
3.90
2.95
0.05
0.34
1.50
1.10
1.20
2.75
(1.40 exp.)
1.49
1.54
0.97
0.98
I .29
0.69
0.10
0.89
0.94
2.03
1.52
2.03
3.21
Misce//aneousEthers /nc/udngEpoxides
Ethylene oxide (epoxyethane)
Propyleneoxide (epoxypropane)
Tetrahydrofuran
1,4-Dioxane
1-Chloro-2,3-epoxypropane
(epichlorohydrine)
Di-2-chloroethylether
Methoxybenzene (anisole)
Ethoxybenzene (phenetole)
Styreneoxide
44.1
58.1
72.1
88.1
92.5
0.87
0.83
0.89
1.03
1.18
-111.0
-112.1
-108.5
11.0
-57.2
10.7
34.2
66.0
101.1
116.2
5.16
4.85
4.33
3.70
3.36
143.0
108.2
122.2
120.2
1.22
0.99
1.07
1.05
-46.8
-37.5
-31.0
-35.6
178.0
153.6
169.5
194.1
2.31
2.67
2.31
1.60
-0.93 (1bar)
-0.91
miscible
(2.55 exp.)
miscible
(3.71 exp.)
0.15
2.88
-0.30
0.03
0.46
-0.27
0.30
1.15
1.80
2.18
1.63
2.93
1.92
1.90
3.16
1.29
2.11
2.51
1.55
5.33
5.72
7.83
8.77
10.22
9.48
10.94
12.79
2.32
2.59
2.48
2.82
2.87
3.96
3.74
3.60
4.30
4.90
5.70
6.60
6.80
7.40
7.80
8.20
4.55
7.21
8.86
9.16
10.66
11.58
2.36
2.59
3.23
3.87
3.23
4.11
4.31
5.44
6.10
6.50
7.00
8.00
Po/ych/oflnatedDibenzo-p-Dioxins(FCDDs), Se/ectedCongeners
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
C12H802
C12H,CI0,
C12H6C1202
Cl,H,C140,
C12H4CI,02
C12H,CI,02
C12H2C1602
Cl 2 C P 2
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
Po/ych//OnatedDibenzofurans (PCDFs), Se/ected Congeners
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
C12H80
C,,H6C120
C12H,C140
Cl2H3CI50
C12H2C160
c12c1602
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
c)
Y
Compound Name
Molecular
Formula
Y
(g.mol-')
P,
(gcma)
Gl
("C)
r,
("C)
log p,*lPa
-log
q;'
-l0gYaw logK;,,
calculated
(experimental)
PK;,
A/ky/atedPheno/s
Phenol
C6H60
94.1
1.05
40.9
181.8
1.79
0.005
2-Methylphenol (0-cresol)
C7H80
108.1
1.05
30.7
191.0
1.60
0.61
108.1
108.1
1.03
1.03
11.9
35.2
202.1
201.9
1.30
1.20
0.67
0.75
122.2
122.2
1.03
1.13
47.0
49.0
219.0
203.0
0.80
1.28
1.18
1.29
122.2
136.2
150.2
150.2
206.3
220.4
1.14
67.0
72.0
22.0
99.0
41.5
96.0
-0.07
0.82
0.08
-1.14
-1.15
1.40
2.10
2.31
2.11
4.18
4.64
2.50
1.54
1.27
1.20
0.62
0.37
-1 .oo
-0.55
-2.04
0.65
0.69
0.68
1.57
2.22
2.37
3.15
3.10
4.15
1.26
2.03
3-Methylphenol (m-cresol)
4-Methylphenol (p-cresol)
C7H80
4-Ethylphenol
2,6-Dimethylphenol
C8H100
3,CDimethylphenol
2,4,6-Trimethylphenol
4-n-Butylphenol
4- t-Butylphenol
4-n-Octylphenol
4-n-Nonylphem!
C7H80
C,Hl,O
C8H100
C9H12O
1'
'O,H,
C10H140
C14H220
C15H24G
0.98
1.51
248.0
238.0
295.0
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
4.20
3.35
2.89
1.98
1.93
10.05
10.25
2.50
2.36
10.00
10.63
2.23
2.73
3.64
3.14
10.34
10.90
9.90
5.76
Ch/orintedPbeno/s
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
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
128.6
128.6
128.6
163.0
197.5
197.5
231.9
231.9
266.3
1.26
1.25
1.31
1.38
1.50
9.8
32.6
42.7
43.7
62.5
68.8
117.0
69.5
189.3
175.2
214.0
219.0
213.0
243.5
3.24
4.16
4.43
3.61
3.55
3.65
4.24
3.84
4.28
2.19
2.48
2.42
3.09
3.90
3.67
4.87
4.45
5.24
8.44
8.98
9.29
7.85
6.91
6.19
6.35
5.40
4.83
1.78
7.15
2.00
1.96
1.66
2.12
8.36
7.06
4.01
4.31
Nifropbeno/s
2-Nitrophenol
3-Nitrophenol
4-Nitrophenoi
2,4-Dinitrophenol
2,4-Dinitr0-6-methylphenol
(dinitro-ocresol; DNOC)
C6H!iN03
C6H5N03
c6H5N03
C6H4N2'5
C7H6N205
139.1
139.1
139.1
184.6
198.1
1.55
1.48
44.7
96.5
114.0
114.1
86.5
215.0
-2.26
-1 . I 4
1.03
0.98
2.74
3.00
3.10
(3.40 exp.)
7.66
4.53
w
t
4
0
A
Misce//aneousPhenoLc Compounds
1,2-Dihydroxybenzene(catechol)
110.1
1.15
104.0
245.0
-0.65
0.39
(6.65)
0.88
1,3-Dihydroxybenzene (resorcinol)
110.1
1.27
110.0
277.0
-2.93
0.00
(9.32)
0.80
1,4-Dihydroxybenzene
(hydroquinone)
2-Methoxyphenol (guaiacol)
110.1
1.33
172.0
287.0
-2.59
0.20
(8.78)
0.59
124.1
32.0
205.0
193.0
74.0
-0.24
2.52
227.5
85.5
-0.79
2.86
227.5
113.5
-1.49
261.9
121.5
-1.80
4,5-Dichloro-2-rnethoxyphenol
(4,5-dichloroguaiacoI)
3,4,5-trichloro-2-methoxyphenol
(3,4,5-Trichloro-guaiacol)
4,5,6-Trichloro-2-methoxyphenol
(4,5,6-trichloro-guaiacol)
Tetrachloro-2-methoxyphenol
(tetrachloroguaicol)
1.32
0.70
4.38
(4.28 exp.)
4.11
9.34
12.60
9.32
11.10
9.85
11.40
1.32
3.26
8.52
4.32
3.77
7.56
3.62
4.26
3.74
7.07
4.00
4.19
4.45
6.26
Aldehydes
Methanal (formaldehyde)
Ethanal (acetaldehyde)
Propanal
nButanal (butyraldehyde)
30.0
44.1
58.1
72.1
0.78
0.87
0.80
-92.0
-1 23.0
-80.0
-96.4
-21 .oo
20.8
48.0
74.8
5.72
5.08
4.63
4.19
0.01
64.1
103.0
131.0
4.36
3.66
3.17
1.30
52.6
178.8
4.56
2.24
1.55
iso-Butanal (isobutyraldehyde)
n-Pentanal (valeraldehyde)
Hexanal
72.1
86.1
100.2
0.81
0.85
-65.0
-93.5
-56.0
2-Propenal (acrolein)
Benzaldehyde
56.1
106.1
0.84
1.04
-87.3
-26.0
(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.)
0.45
0.59
0.88
1.78
-0.01
1.48
Ketones
Propanone (acetone)
Butanone
2-Pentanone
2-Hexanone
Cyclohexanone
Methyl-phenyl-ketone
(acetophenone)
Diphenylketone (benzophenone)
58.1
72.1
86.1
0.79
0.81
0.81
-94.7
-87.0
-76.9
56.1
79.6
102.3
4.50
4.09
3.70
miscible
100.2
98.1
120.2
0.81
0.95
1.03
-55.8
-32.1
19.6
128.6
155.6
202.0
3.20
2.78
1.67
0.76
0.63
1.35
48.0
305.4
182.2
-1.05
0.16
2.82
(2.80 exp.)
(2.60 exp.)
2.53
(2.58 exp.)
2.43
2.98
3.37
4.62
-0.24
0.29
0.90
1.38
0.71
1.63
3.18
P
’d
%3
E
x
Compound Name
Molecular
Formula
4.
(g.mol-I)
am
Pi
(gcm4)
("C)
Tb
log p,?lPa
-log C
':
("C)
-lOgy,,
~0gYow P y ,
calculated
(experimental)
CarboxykcAcids
Acetic acid
Propanoic acid
Butanoic acid (butyric acid)
Hexanoic acid
Benzoic acid
Phenylacetic acid
Salicylic acid
(2-hydroxy benzoic acid)
o-Phthalic acid
60.1
74.1
88.1
C2H402
C3H602
C4H802
C7H603
116.1
122.1
136.2
138.1
C8H604
166.1
C6H1202
C7H602
C8H802
0.99
0.96
0.93
1.27
1.44
16.7
-20.7
-5.7
117.9
141.1
163.7
3.32
2.70
2.18
miscible
miscible
0.19
-3.5
122.4
77.0
159.0
205.0
249.2
265.0
211.0
0.70
-0.96
-0.08
-1.70
1.55
0.92
1.78
(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
1.38
0.73
210.0
4.75
4.87
4.85
4.87
4.19
4.31
2.97
13.40
2.89
5.51
CarboxykcAcid Esters
Methyl acetate
C3H602
74.1
0.93
-98.1
56.9
4.46
-0.52
Ethyl acetate
C4H802
88.1
0.90
-4: .5
77.1
4.10
-0.04
Propyl acetate
C A0 0 2
102.1
0.89
-95.0
101.5
3.65
0.67
Butyl acetate
C6H1202
116.2
0.88
-73.5
126.1
3.20
1.28
144.2
86.1
136.2
150.2
0.88
0.93
1.09
1.05
-80.9
-92.8
-12.1
-34.0
171.5
72.5
199.5
212.4
2.27
4.15
1.72
1.38
2.46
0.64
1.81
2.63
283.7
296.0
304.5
340.0
370.0
385.0
0.38
-0.66
1.66
2.44
3.36
4.36
5.08
7.13
4.35
4.61
4.31
4.25
1.98
1.53
2.39
3.27
4.61
4.91
7.48
184.4
200.3
1.92
1.55
0.44
0.82
4.03
4.02
0.95
1.32
Hexyl acetate
Vinyl acetate
Methyl benzoate
Ethyl benzoate
C8H1602
C4H602
C8H802
C9Hl002
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
0.20
0.69
1.24
1.80
2.83
0.73
2.20
2.64
Fhihahtes
Dimethylphthalate
Diethylphthalate
Di-n-propyl-phthalate
Di-n-butyl-phthalate
Benzys-n-butyl-phthasa~e
Di-(2-ethylhexyl)-phthalate
'1
OHl 0
4'
C12Hl 4'
4
8'
'1
6H2204
1!3H2004
C24H38Q4
194.2
222.2
250.3
278.3
312.4
390.6
1.19
1.23
5.5
-40.5
1.05
1.12
0.98
-35.0
<-35.0
-50.0
-2.28
-2.94
-2.72
Aromatic Amihes
Aminobenzene (aniline)
2-Methylaniline (o-toluidine)
C 6 H P
C 7 H P
93.1
107.2
1.01
1.oo
-6.3
-16.3
4.63
4.44
CI
t
4
0
Q\
>
'd
5E
3
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-Naphthylamine
2-Naphthylamine
C7H9N
C,H9N
C8H11N
'BH1l
C*HllN
C,H,CIN
C,H,CIN
C,H,CIN
C,H5C12N
C12HllN
C12H12N2
107.2
107.2
121.2
121.2
121.2
127.6
127.6
127.6
162.0
169.2
184.2
0.99
1.04
0.98
143.2
143.2
1.13
1.06
1.21
1.22
1.43
1.16
-31.5
43.7
11.2
51 .O
2.5
-1 4.0
-1 0.3
71.O
71 .O
53.0
120.0
203.3
49.5
111.5
300.9
306.0
200.4
214.0
228.0
194.0
208.8
229.5
231.3
272.0
302.0
401 .O
1.42
1.60
1.30
1.95
1.54
0.98
0.40
0.36
-1.22
0.85
1.15
1.41
1.65
2.04
1.53
1.37
1.64
3.24
3.53
2.66
1.92
4.12
3.64
3.68
2.40
3.32
4.04
4.35
2.79
4.08
5.34
5.48
1.40
1.39
1.84
1.84
2.31
1.88
1.99
1.83
2.70
3.50
1.34
2.25
2.30
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
Ahphafic Amines
Methylamine
Dimethylamine
Trimethylamine
Ethylamine
Diethylamine
n-Propylamine
n-Buthylamine
n-Hexylamine
31.1
45.1
59.1
45.1
73.1
59.1
73.1
101.2
0.71
0.72
0.74
0.77
-92.5
-96.0
-1 17.2
-81 .O
-49.5
-83.0
-50.0
-22.9
-6.5
7.4
2.9
16.6
56.1
48.7
77.9
132.8
5.55
5.31
5.34
5.15
4.50
4.62
4.11
3.07
0.25
(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.)
-0.57
-0.38
0.27
-0.13
0.50
0.32
0.98
2.06
10.80
9.80
10.80
10.90
10.70
10.70
HeterocycicN-Compound!
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
79.1
93.1
93.1
93.1
107.2
107.2
129.2
0.98
0.94
0.95
0.95
0.94
0.92
1.10
-41.6
-66.7
-18.1
3.7
-15.5
-6.1
-14.8
115.3
129.4
144.1
145.4
163.5
144.1
237.1
isoquinoline
129.2
1.10
26.5
243.2
3.44
3.18
3.12
2.88
2.62
2.87
0.08
1.33
(3.44 exp.)
(3.40 exp.)
(3.50 exp.)
(3.62 exp.)
(3.54 exp.)
(3.37 exp.)
4.98
(4.20 exp.)
0.65
1.ll
1.22
1.22
1.65
1.68
2.06
5.25
5.97
5.67
5.99
6.57
6.65
4.90
5.40
+p
?5
X
0
Nitrohenzenes
Nitrobenzene
2-Methylnitrobenzene
(2-nitrotoluene)
123.1
137.1
1.20
1.16
5.7
-9.9
210.8
222.0
1.48
1.43
1.79
2.35
3.12
2.61
1.85
2.30
U
Compound Name
3-Methylnitrobenzene
(3-nitrotoluene)
4-Methylnitrobenzene
(4-nitrotoluene)
2-Chloronitrobenzene
3-Chloronitrobenzene
4-Chloronitrobenzene
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")
Molecular
Formula
m
(g.mol-')
pi
(gcm")
Jm
("C)
Tb
log p,*lPa
-log
qrt
("C)
-10gyaw
logy,,
calculated
(experimental)
15.9
232.0
1.28
2.43
2.68
2.43
51.6
238.3
1.20
2.43
2.76
2.38
157.6
33.0
245.3
0.70
2.69
157.6
157.6
45.0
83.3
235.6
240.5
0.27
0.44
2.73
2.92
1.52
89.9
70.3
301.9
C7H6N204
168.1
182.1
C7H6N204
182.1
1.28
C7H7N02
137.1
C7H7N02
137.1
C6H4CIN02
C6H4CIN02
C6H4CIN02
C6H4N204
C6H3N306
C7H5N306
1.39
213.1
227.1
-1.92
-1.54
2.54
2.86
65.5
-1.12
3.00
122.9
80.8
-1.82
-3.07
2.81
3.24
3.00
(2.74 exp.)
3.39
3.03
(2.66 exp.)
5.77
5.25
(4.80 exp.)
4.51
2.45
5.40
6.22
(5.98 exp.)
1.18
1.98
2.48
2.50
1.49
2.00
2.03
Piazine-, Carbamide-, Carbamafe-, and Urea Pesfiches
Simazine
Atrazine
Cyanazine
Propachlor
Alachlor
Metolachlor
Carbaryl
Carbofuran
Fenuron
Diuron
lsoproturon
C7H12CIN5
C8H10CIN5
C9H13CIN6
C,,H,,CINO
C,H,CINO
5H22CIN02
C l 2% NO2
1'
C12H15N03
C9Hl2N2O
C9HlOCIZNZO
C l 2H18NZO
201.7
215.7
240.7
211.7
269.8
283.8
201.2
221.3
164.2
233.1
206.3
1.30
1.19
1.13
1.13
1.23
1.18
1.08
1.48
1.16
226.0
175.0
167.0
71 .O
41 .O
C 25
142.0
152.5
135.5
158.5
155.5
-5.07
-4.40
-6.67
-1.70
-2.70
-2.40
-4.57
-4.12
C-4.0
<-4.0
4.55
3.86
3.15
2.55
3.05
2.75
3.22
2.81
1.63
3.76
3.57
6.91
6.93
9.90
5.54
6.04
6.04
7.74
7.70
2.18
2.65
2.22
2.20
2.95
3.13
2.36
1.52
0.98
2.60
2.50
2.65
5.31
4.30
4.00
3.74
4.20
3.84
4.08
5.31
5.10
5.35
4.00
2.50
5.11
3.81
3.00
4.10
4.02
Pbosphok- and Jbiopbosphoric Acid (Tbio)€sfers
Tributylphosphate
Tri-o-cresylphosphat
Parathion
Methylparathion
Fenthion
Disulfoton
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'
0.98
1.21
1.27
1.36
1.25
1.14
CO
50
6.1
37.5
7.5
<25
-0.1 0
-3.00
-3.22
-2.70
-2.70
-1.80
PK;,
+
h,
0
00
+
'd
-23
!%
X