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Downloadable impactful publications
Manjeet Bhatia, Franco Biasioli, Luca Cappellin, Paolo Piseri, Nicola Manini, Journal of Mass Spectrometry, 55(11), e4592, 2020.
Manjeet Bhatia, Nicola Manini, Franco Biasioli, Luca Cappellin, Journal of the American Society for Mass Spectrometry, 33, 2, 251-264 2022.
Manjeet Bhatia, Nicola Manini, Franco Biasioli, Luca Cappellin, International Journal of Mass Spectrometry, 478, 116860 2022.
Manjeet Bhatia, Computational and Theoretical Chemistry, 1223, 114101 2023.
Manjeet Bhatia, ChemistrySelect 9 (23), e202400775, 2024.
Manjeet Bhatia, Journal of Mass Spectrometry 59 (3), e5011, 2024.
Manjeet Bhatia, Indian Journal of Advances in Chemical Science 12 (1), 40-47, 2024.
Manjeet Bhatia, Computational Toxicology, 100295, 2023.
Manjeet Bhatia, Rapid Communications in Mass Spectrometry 38 (18), e9863, 2024.
Recent Showcase
Compute rate coefficients of ion-molecule reactions for PTR-MS and SIFT-MS instruments based on parametrized trajectory and classical trajectory calculations
(Python + Tkinter Codes)
PTR-MS rates (Python code)
Parametrized trajectory calculations
PTR-MS schematic
Ion-molecule drift-tube reactions
SIFT-MS rates (Python code)
Classical trajectory calculations
C-DFT calculations (Python code)
Global reactivity parameters
Database quantumSIMM
Physical & Chemical Properties of VOCs
DFT computed molecular parameters
| Sr. no | CAS no. | Molecule Name | Mass (a u) | Dipole Moment (Debye) | Polarizability (ų) | Proton Affinity (Kcal/mol) | Ionization Energy (eV) |
| 1 | 87-40-1 | 2,4,6-trichloroanisole | 211.47 | 1.5713 | 18.3618 | 183.51 | 8.87 |
| 2 | 607-99-8 | 2,4,6-tribromoanisole | 344.83 | 1.5411 | 22.1138 | 186.17 | 8.67 |
| 3 | 87-86-5 | Pentachlorophenol | 266.34 | 1.7846 | 20.3273 | 167.15 | 8.76 |
| 4 | 608-71-9 | Pentabromophenol | 488.59 | 1.545 | 26.1441 | 174.17 | 8.75 |
| 5 | 88-06-2 | 2,4,6-trichlorophenol | 197.45 | 1.4664 | 16.5319 | 174.35 | 9.03 |
| 6 | 118-79-6 | 2,4,6-tribromophenol | 330.8 | 1.4027 | 20.2875 | 178.56 | 8.81 |
| 7 | 54135-80-7 | 2,3,4-trichloroanisole | 211.47 | 4.4211 | 18.384 | 181.32 | 8.36 |
| 8 | 50375-10-5 | 2,3,6-trichloroanisole | 211.47 | 1.9058 | 18.2082 | 183.87 | 8.83 |
| 9 | 938-86-3 | 2,3,4,5-tetrachloroanisole | 245.91 | 3.7542 | 20.4157 | 178.4 | 8.44 |
| 10 | 938-22-7 | 2,3,4,6-tetrachloroanisole | 245.91 | 2.004 | 20.2719 | 181.96 | 8.85 |
| 11 | 6936-40-9 | 2,3,5,6-tetrachloroanisole | 245.91 | 1.6095 | 20.279 | 181.49 | 8.85 |
| 12 | 553-82-2 | 2,4-dichloroanisole | 177.03 | 3.3959 | 16.5512 | 182.77 | 8.26 |
| 13 | 1984-65-2 | 2,6-dichloroanisole | 177.03 | 2.0445 | 16.2137 | 186.69 | 8.96 |
| 14 | 65767-22-8 | Cis-1,5-octadien-3-one | 124.18 | 3.0161 | 15.2005 | 211.13 | 8.7 |
| 15 | 50306-18-8 | Cis-1,5-octadien-3-ol | 126.2 | 1.9952 | 15.6403 | 200.87 | 8.72 |
| 16 | 3391-86-4 | 1-octene-3-ol | 128.22 | 1.4363 | 15.3933 | 197.68 | 9.37 |
| 17 | 4312-99-6 | 1-octene-3-one | 126.2 | 3.1576 | 14.6985 | 203.94 | 9.23 |
| 18 | 124-13-0 | Octanal | 128.21 | 3.3329 | 14.845 | 192.82 | 9.38 |
| 19 | 24168-70-5 | 2-sec-butyl-3-methoxypyrazine | 166.22 | 1.3297 | 18.4263 | 215.84 | 8.53 |
| 20 | 24683-00-9 | 3-isobutyl-2-methoxypyrazine | 166.22 | 1.4137 | 18.3829 | 215.77 | 8.51 |
| 21 | 25773-40-4 | 2-isopropyl-3-methoxypyrazine | 152.19 | 1.3783 | 16.7422 | 215.39 | 8.56 |
| 22 | 92508-08-2 | 2-methoxy-3,5-dimethylpyrazine | 138.17 | 1.1254 | 15.103 | 217.16 | 8.32 |
| 23 | 2371-42-8 | 2-methylisoborneol | 168.28 | 1.5298 | 18.7068 | 217.79 | 9.21 |
| 24 | 19700-21-1 | Geosmin | 182.31 | 1.4274 | 20.2848 | 205.05 | 8.86 |
| 25 | 90-05-1 | Guaiacol | 124.14 | 2.8711 | 13.2576 | 191.5 | 7.91 |
| 26 | 2785-89-9 | 4-ethylguaiacol | 152.19 | 1.1898 | 17.1949 | 198.28 | 7.55 |
| 27 | 0123-07-09 | 4-ethylphenol | 122.16 | 1.4494 | 14.4601 | 182.32 | 8.07 |
| 28 | 470-82-6 | Eucalyptol (1,8-cineole) | 154.25 | 1.5507 | 17.014 | 213.24 | 8.46 |
| 29 | 1124-39-6 | 4-ethylcatechol | 138.17 | 2.3752 | 15.1428 | 198.28 | 7.85 |
| 30 | 93-51-6 | 4-methylguaiacol | 138.17 | 1.2064 | 15.3233 | 195.18 | 7.58 |
| 31 | 18374-76-0 | Rotundone | 218.34 | 3.9682 | 26.1015 | 219.7 | 8.36 |
| 32 | 106-24-1 | Geraniol | 154.25 | 2.4482 | 19.4274 | 212.37 | 8.1 |
| 33 | 53834-70-1 | Hotrienol | 152.24 | 1.7387 | 19.8334 | 208.05 | 7.99 |
| 34 | 78-70-6 | Linalool | 154.25 | 1.9302 | 18.932 | 214.27 | 8.38 |
| 35 | 106-25-2 | Nerol | 154.25 | 2.6397 | 18.6116 | 209.87 | 8.37 |
| 36 | 98-55-5 | α-terpineol | 154.25 | 1.6648 | 17.9833 | 200.56 | 8.23 |
| 37 | 120-72-9 | Indole | 117.15 | 2.1599 | 14.7231 | 199.49 | 7.66 |
| 38 | 603-76-9 | 1-methylindole | 131.18 | 2.4849 | 16.7336 | 203.64 | 7.44 |
| 39 | 551-93-9 | 2-aminoacetophenone | 135.16 | 1.9619 | 16.0802 | 214.57 | 7.74 |
| 40 | 87-64-9 | 2-chloro-6-methylphenol | 142.58 | 0.8785 | 14.367 | 177.47 | 8.41 |
| 41 | 106-68-3 | 3-octanone | 128.21 | 2.7427 | 14.5962 | 203.37 | 9.12 |
| 42 | 1195-79-5 | Fenchone | 152.23 | 3.097 | 16.6014 | 207.11 | 8.55 |
| 43 | 1632-73-1 | Fenchol | 154.25 | 1.4622 | 17.0469 | 198.48 | 9.15 |
| 44 | 18409-17-1 | Trans-2-octen-1-ol | 128.21 | 1.737 | 15.5912 | 203.08 | 8.94 |
| 45 | 1825-21-4 | Pentachloroanisole | 280.35 | 2.1192 | 22.2201 | 180.35 | 8.95 |
| 46 | 7783-06-04 | Hydrogen Sulfide | 34.08 | 0.99 | 3.71 | 169.1 | 10.4 |
| 47 | 74-93-1 | Methanethiol | 48.11 | 1.56 | 5.55 | 186.1 | 9.4 |
| 48 | 1975-08-01 | Ethanethiol | 62.14 | 1.68 | 7.43 | 190.6 | 9.2 |
| 49 | 75-18-3 | Dimethyl Sulfide | 62.14 | 1.6 | 7.46 | 199.3 | 8.6 |
| 50 | 352-93-2 | Diethyl Sulfide | 90.19 | 1.64 | 11.34 | 206.3 | 8.3 |
| 51 | 624-92-0 | Dimethyl Disulfide | 94.2 | 2.03 | 10.79 | 193.7 | 8.1 |
| 52 | 110-81-6 | Diethyl Disulfide | 122.3 | 2.15 | 14.67 | 197.8 | 7.9 |
| 53 | 1534-08-03 | Methyl thioacetate | 90.15 | 1.36 | 9.64 | 198.5 | 9.1 |
| 54 | 51755-83-0 | 3-Mercaptohexan-1-ol | 134.24 | 1.68 | 15.43 | 196.6 | 8.6 |
| 55 | 19872-52-7 | 4-Mercapto-4-methylpentan-2-one | 132.23 | 2.27 | 14.86 | 198.2 | 8.5 |
| 56 | 255391-65-2 | 4-Mercapto-4-methylpentan-2-ol | 134.24 | 2.53 | 15.34 | 204.7 | 8.5 |
| 57 | 95-16-9 | Benzothiazole | 135.19 | 1.34 | 15.91 | 220.7 | 8.6 |
| 58 | 1998-02-02 | 2-Furanmethanethiol | 114.17 | 1.94 | 12.81 | 199.1 | 8.1 |
| 59 | 60-24-2 | 2-mercaptoethanol | 78.14 | 2.5 | 8.14 | 193.4 | 9 |
| 60 | 100-53-8 | Benzenemethanethiol | 124.21 | 1.48 | 15.74 | 195.3 | 8.3 |
| 61 | 5862-40-8 | 2-mercaptoethyl-acetate | 120.17 | 1.83 | 11.91 | 199.2 | 9.1 |
| 62 | 26473-61-0 | 3-mercaptopropyl-acetate | 134.2 | 1.61 | 13.97 | 199.6 | 9 |
| 63 | 75100-46-8 | cis-3,6-dimethyl-1,2,4,5-tetrathiane | 184.4 | 0 | 19.83 | 196.1 | 8 |
| 64 | 5287-45-6 | prenyl-mercaptan | 102.2 | 1.78 | 13.35 | 198.2 | 8.1 |
| 65 | 75100-47-9 | trans-3,6-dimethyl1,2,4,5-tetrathiane | 184.4 | 0 | 19.11 | 195.3 | 8.3 |
| 66 | 28588-74-1 | 2-Methyl-3-furanthiol | 114.17 | 0.9 | 12.47 | 190.3 | 7.7 |
| 67 | 149834-43-5 | 2-methylthiolane-3-ol | 118.2 | 2.12 | 12.71 | 207.5 | 8.2 |
| 68 | 34300-94-2 | 3-Mercapto-3-methylbutan-1-ol | 120.22 | 1.84 | 13.52 | 197.7 | 8.6 |
| 69 | 5466-06-08 | ethyl-3-mercaptopropionate | 134.2 | 2.76 | 13.91 | 196.7 | 8.9 |
| 70 | 137-00-8 | 5-2-hydroxyethyl-4-methylthiazole | 143.21 | 2.79 | 15.29 | 229.7 | 8.1 |
| 71 | 13679-85-1 | 2-Methyltetrahydrothiophen-3-one | 116.18 | 1.72 | 12.14 | 196.1 | 8.6 |
| 72 | 0505-10-02 | 3-Methylsulfanylpropan-1-ol | 106.19 | 3.06 | 12.03 | 203.1 | 8.4 |
| 73 | 136954-20-6 | 3-Mercaptohexylacatate | 176.28 | 1.47 | 19.32 | 194.9 | 8.8 |
| 74 | 625-60-5 | ethylthioacetate | 104.17 | 1.41 | 11.57 | 201.2 | 9 |
| 75 | 109-08-0 | 2-methylpyrazine | 94.11 | 0.65 | 10.32 | 216.52 | 9.25 |
| 76 | 13925-00-3 | 2-ethylpyrazine | 108.14 | 0.72 | 12.15 | 217.64 | 9.17 |
| 77 | 13925-07-0 | 2-ethyl-3,5-dimethylpyrazine | 136.19 | 0.57 | 16.07 | 225.65 | 8.74 |
| 78 | 108-50-9 | 2,6-dimethylpyrazine | 108.14 | 0.72 | 12.24 | 221.09 | 9.26 |
| 79 | 123-32-0 | 2,5-dimethylpyrazine | 108.14 | 0 | 12.34 | 220.38 | 9.21 |
| 80 | 14667-55-1 | 2,3,5-trimethylpyrazine | 122.17 | 0.65 | 14.23 | 224.76 | 8.88 |
| 81 | 1124-11-09 | 2,3,5,6-tetramethylpyrazine | 136.19 | 0 | 16.18 | 228.09 | 8.53 |
| 82 | 106-98-9 | 1-butene | 56.11 | 0.35 | 7.52 | ||
| 83 | 78-79-5 | isoprene | 68.12 | 0.25 | 10.22 | ||
| 84 | 108-88-3 | toluene | 92.14 | 0.34 | 12.9 | ||
| 85 | 75-07-0 | acetaldehyde | 44.05 | 2.65 | 4.3 | ||
| 86 | 64-17-5 | ethanol | 46.07 | 1.53 | 4.53 | ||
| 87 | 67-64-1 | acetone | 58.08 | 2.29 | 6.09 | ||
| 88 | 123-38-6 | propanal | 58.08 | 2.75 | 6.13 | ||
| 89 | 108-95-2 | phenol | 94.11 | 1.34 | 11.73 | ||
| 90 | 2043-61-0 | cyclohexanal | 112.17 | 1.51 | 11.32 | ||
| 91 | 100-52-7 | Benzaldehyde | 106.12 | 3.28 | 10.06 | ||
| 92 | 106-36-5 | propyl propanoate | 116.16 | 1.79 | 14.2 | ||
| 93 | 105-54-4 | ethylbutanoate | 116.16 | 1.74 | 14.2 | ||
| 94 | 109-21-7 | butyl butanoate | 144.21 | 2.12 | 17.2 | ||
| 95 | 107-92-6 | N-butyric acid | 88.11 | 1.8 | 10 | ||
| 96 | 513-86-0 | 3-hydroxybutanone | 88.11 | 2.6 | 8.8 | ||
| 97 | 557-31-3 | allyl ethyl ether | 86.13 | 1.2 | 10.7 | ||
| 98 | 127-17-3 | pyruvic acid | 88.06 | 2.3 | 6.6 | ||
| 99 | 97-53-0 | eugenol | 164.2 | 2.5 | 19.3 | ||
| 100 | 103-26-4 | methyl cinnamate | 162.18 | 1.9 | 19.2 | ||
| 101 | 119-61-9 | Benzophenone | 182.22 | 3.23 | 22.75 | 216.25 | 8.68 |
| 102 | 22583-75-1 | Benzophenone-d10 | 192.28 | 3.23 | 22.75 | 216.38 | 8.68 |
| 103 | 1137-42-4 | 4-hydroxybenzophenone | 198.22 | 2.48 | 23.95 | 219.52 | 8.37 |
| 104 | 25913-05-7 | 4-fluoro-4hydroxybenzophenone | 216.21 | 3.95 | 23.97 | 218.41 | 8.58 |
| 105 | 131-58-8 | 2-methylbenzophenone | 196.24 | 3.37 | 24.27 | 216.94 | 8.56 |
| 106 | 117-99-7 | 2-hydroxybenzophenone | 198.22 | 4.26 | 23.39 | 218.57 | 8.39 |
| 107 | 643-65-2 | 3-methylbenzophenone | 196.24 | 3.62 | 24.73 | 217.95 | 8.51 |
| 108 | 134-84-9 | 4-methylbenzophenone | 196.24 | 3.53 | 25.08 | 219.67 | 8.49 |
| 109 | 2128-93-0 | 4-phenylbenzophenone | 258.3 | 3.32 | 33.22 | 225.52 | 8.55 |
| 110 | 131-57-7 | 2-hydroxy-4-methoxybenzophenone | 228.24 | 4.29 | 26.74 | 191.45 | 8.05 |
| 111 | 606-28-0 | methyl-2-benzoylbenzoate | 240.25 | 4.46 | 27.04 | 216.81 | 8.63 |
| 112 | 1143-72-2 | 2,3,4-trihydroxybenzophenone | 230.22 | 4.49 | 25.13 | 186.24 | 8.13 |
| 113 | 131-53-3 | 2,2-dihydroxy-4-methoxybenzophenone | 244.24 | 5.59 | 27.35 | 217.36 | 7.88 |
| 114 | 85-19-8 | 5-chloro-2-hydroxybenzophenone | 232.66 | 2.41 | 25.91 | 211.88 | 8.33 |
| 115 | 84-66-2 | diethyl phthalate | 222.24 | 3.67 | 23.16 | 202.56 | 9.05 |
| 116 | 120-51-4 | benzyl benzoate | 212.24 | 2.34 | 25.05 | 205.94 | 8.87 |
| 117 | 84-69-5 | disobutyl phthalate | 278.34 | 3.82 | 30.49 | 204.78 | 8.99 |
| 118 | 84-74-2 | dibutyl phthalate | 278.34 | 3.96 | 30.17 | 204.61 | 9.03 |
| 119 | 117-82-8 | bis (2-methoxyethyl) phthalate | 282.29 | 4.9 | 28.19 | 220.65 | 8.68 |
| 120 | 605-54-9 | bis (2-ethoxyethyl) phthalate | 310.34 | 3.85 | 31.98 | 209.44 | 8.56 |
| 121 | 131-11-3 | dimethyl phthalate | 194.18 | 3.38 | 19.42 | 199.15 | 9.16 |
| 122 | 947-19-3 | 1-Hydroxycyclohexyl Phenyl Ketone | 204.26 | 1.4 | 22.88 | 208.53 | 8.65 |
| 123 | 525-82-6 | Flavone | 222.24 | 4.49 | 28.11 | 226.91 | 8.28 |
| 124 | 131-18-0 | dipentyl phthalate | 306.4 | 3.79 | 33.74 | 204.59 | 9.01 |
| 125 | 85-68-7 | benzyl butyl phthalate | 312.4 | 3.87 | 35.31 | 205.19 | 8.6 |
| 126 | 84-63-9 | Bis (4-methyl-2-pentyl) phthalate | 334.4 | 0.84 | 37.36 | 213.97 | 8.9 |
| 127 | 84-75-3 | Di-n-hexyl phthalate | 334.4 | 3.92 | 37.61 | 217.23 | 9.11 |
| 128 | 117-83-9 | Bis (2-n-butoxyethyl) phthalate | 366.4 | 3.24 | 39.74 | 224.77 | 8.58 |
| 129 | 84-61-7 | dicyclohexyl phthalate | 330.4 | 3.66 | 35.99 | 213.13 | 8.85 |
| 130 | 117-81-7 | di(2-ethylhexyl) phthalate | 390.6 | 4.91 | 44.47 | 217.94 | 8.88 |
For the methods used to compute these properties, please refer to the following papers:
- M. Bhatia, F. Biasioli, L. Cappellin, P. Piseri, N. Manini, Journal of Mass Spectrometry, 55(11), e4592, 2020.
- M Bhatia, N. Manini, F. Biasioli, L. Cappellin, International Journal of Mass Spectrometry, 478, 116860 2022.
- M Bhatia, Journal of Mass Spectrometry 59 (3), e5011, 2024.
- M Bhatia, Rapid Communications in Mass Spectrometry 38 (18), e9863, 2024.