Table 4S.
Comparison of RF values between actual experiment and the effective carbon number (ECN) approach.
| Order | Group | Compounds | Short name | Number of atom and functional groupa | ECNc | RF values | PDe | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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| CIb | HJb | OKb | (>C=O)Lb | (-O-)Mb | (-CH3)Nb | Actucal exp | ECN approachd | ||||||
| 1 | Aldehyde | Acetaldehyde | AA | 2 | 4 | 1 | 1 | 0 | 1 | 1.06 | 510 | -15,532 | |
| 2 | Propionaldehyde | PA | 3 | 6 | 1 | 1 | 0 | 1 | 1.99 | 11,984 | 12,921 | 7.82 | |
| 3 | Butyraldehyde | BA | 4 | 8 | 1 | 1 | 0 | 1 | 2.92 | 43,520 | 41,375 | 4.93 | |
| 4 | Isovaleraldehyde | IA | 5 | 10 | 1 | 1 | 0 | 2 | 4.00 | 65,981 | 74,418 | 12.8 | |
| 5 | n-Valeraldehyde | VA | 5 | 10 | 1 | 1 | 0 | 1 | 3.85 | 59,563 | 69,828 | 17.2 | |
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| 6 | Aromatic | Benzene | B | 6 | 6 | 0 | 0 | 0 | 0 | 5.79 | 131,520 | 129,183 | 1.78 |
| Toluene | T | 7 | 8 | 0 | 0 | 0 | 1 | 6.87 | 167,211 | 162,226 | 2.98 | ||
| 8 | Styrene | S | 8 | 8 | 0 | 0 | 0 | 0 | 7.72 | 189,954 | 188,232 | 0.91 | |
| 9 | p-Xylene | p-X | 8 | 10 | 0 | 0 | 0 | 2 | 7.95 | 186,274 | 195,269 | 4.83 | |
| 10 | m-Xylene | m-X | 8 | 10 | 0 | 0 | 0 | 2 | 7.95 | 195,478 | 195,269 | 0.11 | |
| 11 | o-Xylene | o-X | 8 | 10 | 0 | 0 | 0 | 2 | 7.95 | 196,258 | 195,269 | 0.50 | |
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| 12 | Ketone | Methyl ethyl ketone | MEK | 4 | 8 | 1 | 1 | 0 | 2 | 3.07 | 48,773 | 45,964 | 5.76 |
| 13 | Methyl isobutyl ketone | MIBK | 6 | 12 | 1 | 1 | 0 | 3 | 5.08 | 117,515 | 107,460 | 8.56 | |
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| 14 | Alcohol | Isobutyl alcohol | i-BuAl | 4 | 10 | 1 | 0 | 1 | 2 | 4.50 | 93,223 | 89,715 | 3.76 |
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| 15 | Ester | n-Butyl acetate | BuAc | 6 | 12 | 2 | 1 | 1 | 2 | 5.48 | 115,453 | 119,698 | 3.68 |
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| 16 | Fatty acid | Propionic acid | PPA | 3 | 6 | 2 | 1 | 1 | 1 | 2.54 | 26,269 | 29,748 | 13.2 |
| 17 | n-Butyric acid | BTA | 4 | 6 | 2 | 1 | 1 | 1 | 3.54 | 69,546 | 60,344 | 13.2 | |
| 18 | i-Valeric acid | IVA | 5 | 10 | 2 | 1 | 1 | 2 | 4.55 | 97,015 | 91,245 | 5.95 | |
| 19 | n-Valeric acid | VLA | 5 | 10 | 2 | 1 | 1 | 1 | 4.40 | 79,283 | 86,656 | 9.30 | |
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| Mean:6.52 ± 4.99 | |||||||||||||
a
Carbon number equivalent for each atom and functional group (CNE): (1) C = 1, (2) H = −0.035, (3) O = 0, (4) >C=0 = −0.95, (5) -O- = 0.55, and (6) − CH3 = 0.15
b
I, J, K, L, M and N = number of C, H, O, >=O, -O-, CH3 (atoms or functional groups) in each VOC, respectively
c
ECN = I + J*(CNE of -H) + L*(CNE of >C=O) + M*(CNE of -O-) + N*(CNE of -CH3)
d
The predictive equation (by ECN approach) for estimation of VOC concentration was determined using 18 liquid working standards except for AA: (1) RF = 30,595, (2) intercept = -47,963, and (3) R2 = 0.9901
e
Percent different (PD, %) = ABS{[RF (actual exp)-RF (ECN approach)] / RF (actual exp) * 100}