SOA Surrogate Species Parameters Analysis
VP, HLC and UNIFAC Parameters
for all SOA Surrogate Species
may2015 version of UCI-CIT
Parameter Description
•
Vapor pressure calculated using SIMPOL.1 (Pankow & Asher,
ACP
2008)
–
B
1,tot
–
B
4,tot
used with eq.’s 6 & 8 to calculate
VP
(
T
) (atm), then
multiplied by 760 to get
VP
(
T
) (torr), which is used in the 3D model.
•
UNIFAC parameters for activity coefficient calculation are from
Hansen et al. (
I&ECR
, 1991)
•
Henry’s Law constants are calculated according to Suzuki et al.
(
Computers Chem.
1992)
–
1
χ values calcuated according to Kier & Hall (1986)
•
assign each non-hydrogen atom a number (
d
i
) corresponding to the number of
non-hydrogen atoms it is attached to
•
for each bond calculate
b
k
=(
d
i
d
j
)
-0.5
then sum the
b
k
’s to get
1
χ=Σ
b
k
•
e.g. diethyl ether becomes (0.707)+(0.500)+(0.500)+(0.500)+(0.707) = 2.914
–
Uses eq. 12 to calculate H [(mol
gas
/L
air
)/(mol
aq
/L
H2O
)]
–
Multiply this value by 10
12
, then take its inverse to get:
•
H [(ug
aero
m
air
3
)/(ug
gas
ug
H2O
)] used in the 3D model
A1 – UR21 keto-propanoic acid
SIMPOL.1
UNIFAC
Suzuki HLC
A2 – UR3 2-hydroxy-3-isopropyl-6-
keto-heptanoic acid
UNIFAC
Suzuki HLC
SIMPOL.1
A3 – 3-hydroxy-2,4-dimethyl-2,4-
hexadiendial
UNIFAC
Suzuki HLC
SIMPOL.1
A4 – UR26 4,5-dimethyl-6-keto-2,4-
heptadienoic acid
UNIFAC
Suzuki HLC
SIMPOL.1
A5 – UR17 2-hydroxy-3-isopropyl-
hexadial
UNIFAC
Suzuki HLC
SIMPOL.1
B1 – 3,5-dimethyl-2-nitro-4-hydroxy-
benzoic acid
UNIFAC
Suzuki HLC
SIMPOL.1
B2 – 2,4-dimethyl-3-formyl-benzoic
acid
UNIFAC
Suzuki HLC
SIMPOL.1
B3 – AP10 1-methyl-2-nitrooxymethyl-
naphthalene
UNIFAC
Suzuki HLC
SIMPOL.1
B4 – AP12 8-hydroxy-11-
hexadecylnitrate
UNIFAC
Suzuki HLC
SIMPOL.1
B5 – 1-methyl-1-hydroxy-2-nitrato-4-
isopropyl-cyclohexane
UNIFAC
Suzuki HLC
SIMPOL.1
B6 – AP11 8-hexadecylnitrate
UNIFAC
Suzuki HLC
SIMPOL.1
B7 – UR20 11-hydroxy-8-
hexadecanone
UNIFAC
Suzuki HLC
SIMPOL.1
This data provides parameters for various surrogate species used in the May 2015 version of UCI-CIT, including vapor pressure, UNIFAC parameters, Henry's Law constants, and more. The parameters are calculated using various methodologies such as SIMPOL 1, UNIFAC, and Suzuki HLC. Detailed values for specific surrogate species like keto-propanoic acid, 2-hydroxy-3-isopropyl-6-keto-heptanoic acid, 3-hydroxy-2,4-dimethyl-2,4-hexadiendial, and 4,5-dimethyl-6-keto-2,4-heptadienoic acid are also provided.
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Presentation Transcript
VP, HLC and UNIFAC Parameters for all SOA Surrogate Species may2015 version of UCI-CIT
Parameter Description Vapor pressure calculated using SIMPOL.1 (Pankow & Asher, ACP 2008) B1,tot B4,totused with eq. s 6 & 8 to calculate VP(T) (atm), then multiplied by 760 to get VP(T) (torr), which is used in the 3D model. UNIFAC parameters for activity coefficient calculation are from Hansen et al. (I&ECR, 1991) Henry s Law constants are calculated according to Suzuki et al. (Computers Chem. 1992) assign each non-hydrogen atom a number (di) corresponding to the number of non-hydrogen atoms it is attached to for each bond calculate bk=(didj)-0.5then sum the bk s to get 1 = bk e.g. diethyl ether becomes (0.707)+(0.500)+(0.500)+(0.500)+(0.707) = 2.914 Uses eq. 12 to calculate H [(molgas/Lair)/(molaq/LH2O)] Multiply this value by 1012, then take its inverse to get: H [(ugaeromair3)/(uggasugH2O)] used in the 3D model 1 values calcuated according to Kier & Hall (1986)
A1 UR21 keto-propanoic acid O OH MW 88.06 g/mol O SIMPOL.1 UNIFAC Suzuki HLC Parameter Value Group Subgroup Value Parameter Value CH2CO CH3CO 1 2.643 zeroth group 1 COOH COOH 1 C (total) 3 carbon number 3 H (total) 4 ketone 1 -CO- (aliphatic) 1 carboxylic acid 1 -COOH (aliphatic) 1 B1,tot -2.4732E+03 B2,tot 2.4091E+00 B3,tot 2.7540E-03 B4,tot 2.0879E-01 (ugaero mair3)/(uggas ug VP(298K) (atm) HLC 1.33E-04 6.5846E-04 )
A2 UR3 2-hydroxy-3-isopropyl-6- keto-heptanoic acid OH O HO MW 202.25 g/mol O SIMPOL.1 UNIFAC Suzuki HLC Parameter Value Group Subgroup Value Parameter Value CH2 CH3 2 6.358 zeroth group 1 CH2 CH2 2 C (total) 10 carbon number 10 CH2 CH 3 H (total) 18 hydroxyl (alkyl) 1 OH OH 1 -OH (alcohols) 1 ketone 1 CH2CO CH3CO 1 -CO- (aliphatic) 1 carboxylic acid 1 COOH COOH 2 -COOH (aliphatic) 1 B1,tot -6.0773E+03 B2,tot 9.5139E+00 B3,tot -1.2139E-02 B4,tot 9.5867E-01 (ugaero mair3)/(uggas ug VP(298K) (atm) HLC 9.40E-10 4.9170E+00 )
A3 3-hydroxy-2,4-dimethyl-2,4- hexadiendial O MW 154.16 g/mol O OH SIMPOL.1 UNIFAC Suzuki HLC Parameter Value Group Subgroup Value Parameter Value CH2 CH3 2 5.129 zeroth group 1 C=C C=C 1 C (total) 8 carbon number 8 C=C CH=C 1 H (total) 10 C=C (non- aromatic) 2 OH OH 1 -OH (alcohols) 1 hydroxyl (alkyl) 1 CHO CHO 2 -CHO (aliphatic) 2 aldehyde 2 B1,tot -5.8898E+03 B2,tot 1.0297E+01 B3,tot -2.0070E-02 B4,tot 1.5543E+00 (ugaero mair3)/(uggas ug VP(298K) (atm) HLC 2.60E-07 3.0479E-01 )
A4 UR26 4,5-dimethyl-6-keto-2,4- heptadienoic acid O HO MW 168.19 g/mol O SIMPOL.1 UNIFAC Suzuki HLC Parameter Value Group Subgroup Value Parameter Value CH2 CH3 2 5.447 zeroth group 1 C=C C=C 1 C (total) 9 carbon number 9 C=C CH=CH 1 H (total) 12 C=C (non- aromatic) 2 CH2CO CH3CO 1 -CO- (aliphatic) 1 ketone 1 COOH COOH 1 -COOH (aliphatic) 1 carboxylic acid 1 B1,tot -4.9292E+03 B2,tot 7.8246E+00 B3,tot -1.3420E-02 B4,tot 1.0658E+00 (ugaero mair3)/(uggas ug VP(298K) (atm) HLC 2.31E-07 1.7064E-03 )
A5 UR17 2-hydroxy-3-isopropyl- hexadial OH O MW 172.22 g/mol O SIMPOL.1 UNIFAC Suzuki HLC Parameter Value Group Subgroup Value Parameter Value CH2 CH3 2 5.629 zeroth group 1 CH2 CH2 2 C (total) 9 carbon number 9 CH2 CH 3 H (total) 16 hydroxyl (alkyl) 1 OH OH 1 -OH (alcohols) 1 aldehyde 2 CHO CHO 2 -CHO (aliphatic) 2 B1,tot -6.3125E+03 B2,tot 1.1160E+01 B3,tot -2.1298E-02 B4,tot 1.6795E+00 (ugaero mair3)/(uggas ug VP(298K) (atm) HLC 1.61E-07 1.4588E-02 )
B1 3,5-dimethyl-2-nitro-4-hydroxy- benzoic acid O OH O N MW 211.17 g/mol O OH SIMPOL.1 UNIFAC Suzuki HLC Parameter Value Group Subgroup Value Parameter Value ACH ACH 1 6.858 zeroth group 1 ACH AC 1 C (total) 9 carbon number 9 ACCH2 ACCH3 2 H (total) 9 aromatic ring 1 ACOH ACOH 1 -OH (phenols) 1 carboxylic acid 1 COOH COOH 1 -COOH (aliphatic) 1 nitro 1 ACNO2 ACNO2 1 -NO2 (aromatic) 1 nitrophenol 1 B1,tot -6.3125E+03 B2,tot 1.1160E+01 B3,tot -2.1298E-02 B4,tot 1.6795E+00 (ugaero mair3)/(uggas ug VP(298K) (atm) HLC 1.61E-07 3.1747E+00 )
B2 2,4-dimethyl-3-formyl-benzoic acid O OH MW 178.18 g/mol O SIMPOL.1 UNIFAC Suzuki HLC Parameter Value Group Subgroup Value Parameter Value ACH ACH 2 6.075 zeroth group 1 ACH AC 2 C (total) 10 carbon number 10 ACCH2 ACCH3 2 H (total) 10 aromatic ring 1 CHO CHO 1 -CHO (aromatic) 1 aldehyde 1 COOH COOH 1 -COOH (aliphatic) 1 carboxylic acid 1 B1,tot -6.0327E+03 B2,tot 8.2292E+00 B3,tot -1.5881E-02 B4,tot 1.5524E+00 (ugaero mair3)/(uggas ug VP(298K) (atm) HLC 1.27E-08 4.2205E-04 )
B3 AP10 1-methyl-2-nitrooxymethyl- naphthalene O N MW 217.22 g/mol O O SIMPOL.1 UNIFAC Suzuki HLC Parameter Value Group Subgroup Value Parameter Value ACH ACH 6 7.682 zeroth group 1 ACH AC 2 C (total) 12 carbon number 12 ACCH2 ACCH3 1 H (total) 11 aromatic ring 2 ACCH2 ACCH2 1 -O- (non-ring) 1 nitrate 1 CNO2 CH2NO2 1 -NO2 (aliphatic) 1 B1,tot -6.0755E+03 B2,tot 8.1762E+00 B3,tot -2.1996E-02 B4,tot 2.1049E+00 (ugaero mair3)/(uggas ug VP(298K) (atm) HLC 1.71E-07 1.8695E-04 )
B4 AP12 8-hydroxy-11- hexadecylnitrate OH O O MW 303.44 g/mol N SIMPOL.1 UNIFAC Suzuki HLC O Parameter Value Group Subgroup Value Parameter Value CH2 CH3 2 10.096 zeroth group 1 CH2 CH2 12 C (total) 16 carbon number 16 CH2 CH 2 H (total) 33 hydroxyl (alkyl) 1 OH OH 1 -OH (alcohols) 1 nitrate 1 CNO2 CH2NO2 1 -O- (non-ring) 1 -NO2 (aliphatic) 1 B1,tot -8.5159E+03 B2,tot 1.4432E+01 B3,tot -3.3918E-02 B4,tot 2.6211E+00 (ugaero mair3)/(uggas ug VP(298K) (atm) HLC 4.90E-10 2.3581E-04 )
B5 1-methyl-1-hydroxy-2-nitrato-4- isopropyl-cyclohexane OH O O N MW 217.26 g/mol O SIMPOL.1 UNIFAC Suzuki HLC Parameter Value Group Subgroup Value Parameter Value CH2 CH3 3 6.826 zeroth group 1 CH2 CH2 3 C (total) 10 carbon number 10 CH2 CH 3 H (total) 19 non-aromatic ring 1 CH2 C 1 -OH (alcohols) 1 hydroxyl (alkyl) 1 OH OH 1 -O- (non-ring) 1 nitrate 1 CNO2 CH2NO2 1 -NO2 (aliphatic) 1 B1,tot -6.1357E+03 B2,tot 1.0831E+01 B3,tot -2.2074E-02 B4,tot 1.6749E+00 (ugaero mair3)/(uggas ug VP(298K) (atm) HLC 1.63E-07 3.9894E-03 )
B6 AP11 8-hexadecylnitrate O N O O MW 287.44 g/mol SIMPOL.1 UNIFAC Suzuki HLC Parameter Value Group Subgroup Value Parameter Value CH2 CH3 2 9.702 zeroth group 1 CH2 CH2 13 C (total) 16 carbon number 16 CH2 CH 1 H (total) 33 nitrate 1 CNO2 CH2NO2 1 -O- (non-ring) 1 -NO2 (aliphatic) 1 B1,tot -7.7906E+03 B2,tot 1.3606E+01 B3,tot -3.6428E-02 B4,tot 2.8534E+00 (ugaero mair3)/(uggas ug VP(298K) (atm) HLC 7.45E-08 3.9687E-09 )
B7 UR20 11-hydroxy-8- hexadecanone O OH MW 256.42 g/mol SIMPOL.1 UNIFAC Suzuki HLC Parameter Value Group Subgroup Value Parameter Value CH2 CH3 2 8.702 zeroth group 1 CH2 CH2 11 C (total) 16 carbon number 16 CH2 CH 1 H (total) 32 hydroxyl (alkyl) 1 OH OH 1 -OH (alcohols) 1 ketone 1 CH2CO CH2CO 1 -CO- (aliphatic) 1 B1,tot -7.7460E+03 B2,tot 1.5990E+01 B3,tot -3.2297E-02 B4,tot 2.0286E+00 (ugaero mair3)/(uggas ug VP(298K) (atm) HLC 8.67E-09 7.9186E-07 )
