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. 2024 Mar 7;14(12):8041–8052. doi: 10.1039/d3ra08805g

Some examples of the name, temperature reaction, SMILES, code for temperature, quasi-SMILES, and the relevant experimental log kO3 of VOCs.

No. Name T (K) SMILES Code for T (K) Quasi-SMILES Log kO3 (exp.)
1 Alpha-phellandrene 295 CC(C)C1CC Created by potrace 1.16, written by Peter Selinger 2001-2019 C(C)C Created by potrace 1.16, written by Peter Selinger 2001-2019 C1 [T24] CC(C)C1CC Created by potrace 1.16, written by Peter Selinger 2001-2019 C(C)C Created by potrace 1.16, written by Peter Selinger 2001-2019 C1[T24] −13.92
10 2,3-Dimethyl-2-butene 227 CC( Created by potrace 1.16, written by Peter Selinger 2001-2019 C(C)C)C [T10] CC( Created by potrace 1.16, written by Peter Selinger 2001-2019 C(C)C)C[T10] −15.05
61 trans-4-Octene 290 CCC\C Created by potrace 1.16, written by Peter Selinger 2001-2019 C\CCC [T22] CCC\C Created by potrace 1.16, written by Peter Selinger 2001-2019 C\CCC[T22] −16.00
128 Trimethylamine 296 CN(C)C [T24] CN(C)C[T24] −17.01
242 1,1,1-Trifluoroethane 298 CC(F)(F)F [T24] CC(F)(F)F[T24] −25.30
183 Tetrachloroethene 409 ClC(Cl) Created by potrace 1.16, written by Peter Selinger 2001-2019 C(Cl)Cl [T47] ClC(Cl) Created by potrace 1.16, written by Peter Selinger 2001-2019 C(Cl)Cl[T47] −18.23
185 trans-1,2-Dichloroethene 380 Cl\C Created by potrace 1.16, written by Peter Selinger 2001-2019 C\Cl [T40] Cl\C Created by potrace 1.16, written by Peter Selinger 2001-2019 C\Cl[T40] −18.25
251 cis-2-Butene 336 C\C Created by potrace 1.16, written by Peter Selinger 2001-2019 C/C [T31] C\C Created by potrace 1.16, written by Peter Selinger 2001-2019 C/C[T31] −15.71
300 Ethene 193 C Created by potrace 1.16, written by Peter Selinger 2001-2019 C [T3] C Created by potrace 1.16, written by Peter Selinger 2001-2019 C[T3] −19.83