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Measurement of Vapor Pressures and Melting Properties of Five Polybrominated Aromatic Flame Retardants
Journal of Chemical & Engineering Data ( IF 2.0 ) Pub Date : 2018-06-20 , DOI: 10.1021/acs.jced.7b01040 Kazuko Yui 1 , Toshiyuki Motoki 1 , Humiaki Kato 1 , Hidetoshi Kuramochi 1 , Tomoya Tsuji 2 , Shin-ichi Sakai 3 , Frank Wania 4
Journal of Chemical & Engineering Data ( IF 2.0 ) Pub Date : 2018-06-20 , DOI: 10.1021/acs.jced.7b01040 Kazuko Yui 1 , Toshiyuki Motoki 1 , Humiaki Kato 1 , Hidetoshi Kuramochi 1 , Tomoya Tsuji 2 , Shin-ichi Sakai 3 , Frank Wania 4
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While vapor pressure is among the most important properties used in the environmental fate assessment of organic contaminants, measured vapor pressures exist only for a few representatives of the group of novel brominated flame retardants (BFRs). To expand on this limited set of data, the vapor pressures of five BFRs—1,2,4,5,-tetrabromo-dimethylbenzene (TBX), 1,2,3,4,5-pentabromo-6-methyl-benzene (PBT), 1,2,3,4,5-pentabromo-6-ethyl-benzene (PBEB), 2,3,4,5,6-pentabromo-phenol (PBP), and 1,3,5-tribromo-2(2,3-dibromopropoxy)-benzene (TBP-DBPE)—were measured in the temperature range 322.7–367.7 K with the gas saturation method. Enthalpies of sublimation or vaporization were determined from the slopes of semilogarithmic plots of measured vapor pressure against reciprocal temperature. The melting temperature and enthalpy of fusion were measured using differential scanning calorimetry. From these experimental data, the vapor pressures and subcooled liquid vapor pressures at 298.2 K, pi° and pi°,sl, respectively, were derived and compared with values estimated using group contribution methods, polyparameter linear free energy relationships, as well as EPISuite, SPARC, and COSMOtherm. Depending on the method and compound, deviations between measured and estimated log(pi°) or log(pi°,sl) values ranged from 8 to 77% of the measured values. The gas/particle partitioning behavior of the five BFRs was estimated using the measured pi°,sl values and the Junge–Pankow model. This estimation could account for the observed partitioning behavior of PBT and TBP-DBPE.
中文翻译：
五个多溴代芳族阻燃剂的蒸气压和熔融性能的测量
尽管蒸气压是用于有机污染物的环境评估中最重要的属性之一，但仅对于新型溴化阻燃剂（BFR）组中的少数代表存在测得的蒸气压。为了扩展此有限的数据集，五个BFR（1,2,4,5，-四溴二甲基苯（TBX），1,2,3,4,5-五溴-6-甲基苯（ PBT），1,2,3,4,5-五溴-6-乙基苯（PBEB），2,3,4,5,6-五溴苯酚（PBP）和1,3,5-三溴-用气体饱和法在322.7–367.7 K的温度范围内测量了2（2,3-二溴丙氧基）-苯（TBP-DBPE）。升华或汽化的焓由所测蒸气压相对于温度的半对数曲线的斜率确定。使用差示扫描量热法测量熔融温度和熔融焓。根据这些实验数据，蒸气压和过冷液体蒸气压为298.2 K，分别推导出p i °和p i °，sl并与使用组贡献法，多参数线性自由能关系以及EPISuite，SPARC和COSMOtherm估计的值进行比较。根据方法和化合物的不同，测得的和估计的log（p i °）或log（p i °，sl）值之间的偏差范围为测量值的8％至77％。使用测得的p i °，sl值和Junge-Pankow模型估算了五个BFR的气体/颗粒分配行为。该估计可以解释观察到的PBT和TBP-DBPE的分区行为。
更新日期：2018-06-20
中文翻译：
五个多溴代芳族阻燃剂的蒸气压和熔融性能的测量
尽管蒸气压是用于有机污染物的环境评估中最重要的属性之一，但仅对于新型溴化阻燃剂（BFR）组中的少数代表存在测得的蒸气压。为了扩展此有限的数据集，五个BFR（1,2,4,5，-四溴二甲基苯（TBX），1,2,3,4,5-五溴-6-甲基苯（ PBT），1,2,3,4,5-五溴-6-乙基苯（PBEB），2,3,4,5,6-五溴苯酚（PBP）和1,3,5-三溴-用气体饱和法在322.7–367.7 K的温度范围内测量了2（2,3-二溴丙氧基）-苯（TBP-DBPE）。升华或汽化的焓由所测蒸气压相对于温度的半对数曲线的斜率确定。使用差示扫描量热法测量熔融温度和熔融焓。根据这些实验数据，蒸气压和过冷液体蒸气压为298.2 K，分别推导出p i °和p i °，sl并与使用组贡献法，多参数线性自由能关系以及EPISuite，SPARC和COSMOtherm估计的值进行比较。根据方法和化合物的不同，测得的和估计的log（p i °）或log（p i °，sl）值之间的偏差范围为测量值的8％至77％。使用测得的p i °，sl值和Junge-Pankow模型估算了五个BFR的气体/颗粒分配行为。该估计可以解释观察到的PBT和TBP-DBPE的分区行为。
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