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. Author manuscript; available in PMC: 2024 Oct 4.
Published in final edited form as: J Phys Chem A. 2024 Feb 7;128(7):1339–1357. doi: 10.1021/acs.jpca.3c04937

Table 10:

Experimental standard enthalpies of formation for the liquid phase ΔfHm(l) and the ideal gas ΔfHm(g), the computed enthalpies of formation for the ideal gas ΔfHm (g; calc) and corresponding recommended values for brominated hydrocarbons at the reference temperature T=298.15K

Compound (CASRN) ΔfHm(1)kJmol1 ΔfHm(g)kJmol1 ΔfHm(g)kJmol1 ΔfHm(l)kJmol1 ΔfHm(g)kJmol1
Experimental ab initio Recommended
Bromo- and dibromopropanes
1-bromopropane (106-94-5) −(116.0 ± 0.5) −(83.8 ± 0.5) −(85.6 ± 2.6) −(116.0 ± 0.5) −(83.8 ± 0.5)
2-bromopropane (75-26-3) −(126.3 ± 0.7) −(95.9 ± 0.7) −(96.6 ± 2.6) −(126.3 ± 0.7) −(95.9 ± 0.7)
1,1-dibromopropane (598-17-4) −(93.9 ± 1.0) −(53.9 ± 2.7) −(93.9 ± 1.0) −(53.9 ± 2.7)
1,2-dibromopropane (78-75-1) −(113.8 ± 0.9) −(72.1 ± 0.9) −(72.7 ± 2.7) −(113.8 ± 0.9) −(72.1 ± 0.9)
1,3-dibromopropane (109-64-8) −(109.1 ± 0.9) −(61.6 ± 0.9) −(64.0 ± 2.7) −(109.1 ± 0.9) −(61.6 ± 0.9)
2,2-dibromopropane (594-16-1) −(70.4 ± 3.0) −(68.3 ± 2.7) −(68.3 ± 2.7)
C3H5Br compounds
(Z)-1-bromopropene (590-13-6) 38.4 ± 2.7 39.1 ± 2.6 38.4 ± 2.7
(E)-1-bromopropene (590-15-8) 40.4 ± 2.6 41.1 ± 2.6 40.4 ± 2.6
bromopropene (557-93-7) 34.5 ± 2.7 32.9 ± 2.6 34.5 ± 3.8
3-bromopropene (106-95-6) 13.8 ± 2.3 46.1 ± 2.3 44.2 ± 2.6 13.8 ± 2.3 46.1 ± 2.3
bromocyclopropane (4333-56-6) 79.6 ± 2.6 79.6 ± 2.6
Bromobutanes
1-bromobutane (109-65-9) −(142.6 ± 1.0) −(105.8 ± 1.0) −(106.2 ± 2.6) −(142.6 ± 1.0) −(105.8 ± 1.0)
2-bromobutane (78-76-2) −(153.7 ± 0.3) −(119.2 ± 0.3) −(117.9 ± 2.6) −(153.7 ± 0.3) −(119.2 ± 0.3)
1-bromo-2-methylpropane (78-77-3) −(148.4 ± 1.3) −(113.5 ± 1.3) −(114.3 ± 2.6) −(148.4 ± 1.3) −(113.5 ± 1.3)
2-bromo-2-methylpropane (507-19-7) −(163.7 ± 1.1) −(131.7 ± 1.1) −(131.7 ± 2.6) −(163.7 ± 1.1) −(131.7 ± 1.1)
bromocyclobutane (4399-47-7) −(7.4 ± 4.4) 32.7 ± 2.6 −(7.4 ± 4.4) 32.7 ± 2.6
1,2-dibromobutane (533-98-2) −(142.9 ± 3.4) −(96.9 ± 3.3) −(94.6 ± 2.7) −(140.6 ± 2.8) −(94.6 ± 2.7)
1,3-dibromobutane (107-80-2) −(149.2 ± 3.4) −(99.8 ± 3.5) −(97.7 ± 2.7) −(147.0 ± 2.9) −(97.7 ± 2.7)
1,4-dibromobutane (110-52-1) −(141.3 ± 3.4) −(88.2 ± 3.4) −(86.2 ± 2.7) −(139.3 ± 2.7) −(86.2 ± 2.7)
meso-2,3-dibromobutane (5780-13-2) −(150.2 ± 3.4) −(102.5 ± 2.7) −(150.2 ± 3.4) −(102.5 ± 2.7)
dl-2,3-dibromobutane (598-71-0) −(151.9 ± 3.4) −(103.3 ± 2.7) −(151.9 ± 3.4) −(103.3 ± 2.7)
1,2-dibromo-2-methylpropane (594-34-3) −(156.6 ± 0.6) −(113.3 ± 0.6) −(107.8 ± 2.7) −(151.1 ± 2.7) −(107.8 ± 2.7)
1,3-dibromo-2-methylpropane (28148-04-1) −(147.8 ± 0.6) −(101.4 ± 1.6) −(93.0 ± 2.7) −(139.3 ± 3.1) −(93.0 ± 2.7)