A Statistical Estimation Approach for Quantitative Concentrations of Compounds Lacking Authentic Standards/Surrogates Based on Linear Correlations between Directly Measured Detector Responses and Carbon Number of Different Functional Groups
Table 2
List of 19 VOCs investigated in this study for the derivation of predictive equations for CLASS.
Order
Group
Compoundsa
Short name
Carbon numbers
MW (g mol−1)
Density (g cm−3)
Boiling point (°C)
Formula
CAS number
1
Aldehyde
Acetaldehyde
AA
2
44.1
0.785
20.2
C2H4O
75-07-0
2
Propionaldehyde
PA
3
58.1
0.798
46–50
C3H6O
123-38-6
3
Butyraldehyde
BA
4
72.1
0.805
74.8
C4H8O
123-72-8
4
Isovaleraldehyde
IA
5
86.1
0.797
90
C5H10O
590-86-3
5
n-Valeraldehyde
VA
5
86.1
0.81
103
C5H10O
110-62-3
6
Aromatic
Benzene
B
6
78.11
0.878
80.1
C6H6
71-43-2
7
Toluene
T
7
92.14
0.866
110.6
C7H8
108-88-3
8
Styrene
S
8
104.2
0.906
145
C8H8
100-42-5
9
p-Xylene
p-X
8
106.2
0.865
138.35
C8H10
106-42-3
10
m-Xylene
m-X
8
106.2
0.865
139
C8H10
108-38-3
11
o-Xylene
o-X
8
106.2
0.88
144.4
C8H10
95-47-6
12
Propionic acid
PPA
3
74.1
0.99
141
C3H6O2
79-09-4
13
Carboxylic
n-Butyric acid
BTA
4
88.1
0.958
163.5
C4H8O2
107-92-6
14
(volatile fatty acid)
i-Valeric acid
IVA
5
102
0.925
175–177
C5H10O2
503-74-2
15
n-Valeric acid
VLA
5
102
0.938
186-187
C5H10O2
109-52-4
16
Ketone
Methyl ethyl ketone
MEK
4
72.11
0.805
79.64
C4H8O
78-93-3
17
Methyl isobutyl ketone
MIBK
6
100.2
0.802
117-118
C6H12O
108-10-1
18
Alcohol
Isobutyl alcohol
i-BuAl
4
74.12
0.801
107.89
C4H10O
78-83-1
19
Ester
n-Butyl acetate
BuAc
6
116.2
0.881
127
C6H12O2
123-86-4
18 compounds except for AA are used to calculate the projected response factor (RF) for model compounds.
