The subcooled liquid-phase vapor pressures (p_L²⁹⁸/Pa) and octanol–air partition coefficients (K_OA²⁹⁸) at T/K = 298, enthalpies of vaporization (Δ_VAPH/kJ·mol^–1), and internal energies of phase transfer from octanol to air (Δ_OAU/kJ·mol^–1) were estimated for synthetic musks, novel brominated flame retardants (N-BFR), organophosphate esters, and ultraviolet filters using the capillary gas chromatographic retention time (GC-RT) method. These compounds, which spanned approximately six and three orders of magnitude for p_L²⁹⁸/Pa and K_OA²⁹⁸, respectively, were co-chromatographed with one of three reference compounds to give initial estimates of properties at T/K = 298. The initial GC-RT property estimates were subsequently calibrated using 18 compounds that spanned 6 log units for p_L²⁹⁸/Pa and 13 compounds covering 4 log units for K_OA²⁹⁸. The calibrated log₁₀p_L²⁹⁸/Pa values estimated here ranged from 0.14 ± 0.19 to −9.19 ± 0.29 for cyclopentadecanone to syn-dechlorane plus (syn-DDC-CO), respectively, while the range of log₁₀K_OA²⁹⁸ values was 6.59 ± 0.26 to 11.40 ± 0.23 for cyclopentadecanone to 2,2′,4,4′,5-pentabromodiphenyl ether (BDE-99), respectively. The calibrated GC-RT-derived values were highly correlated with, and were within an average of 0.70 log units of, the literature data for compounds with well-established p_L²⁹⁸/Pa and K_OA²⁹⁸ measured or derived using non-GC-RT methods. Nonpolar compounds were used in this study to estimate the target polar compound data, which may introduce systematic errors. However, the comparison of our GC-RT results against the literature non-GC-RT values shows that the GC-RT methods performed similarly well for estimating both polar and nonpolar target compounds studied in this work.

中文翻译：

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气相色谱法估算新兴半挥发性有机化合物的蒸气压和辛醇-空气分配系数

T / K = 298时的过冷液相蒸气压（p _L ²⁹⁸ / Pa）和辛醇-空气分配系数（K _OA ²⁹⁸），汽化焓（_ΔVAP H / kJ·mol ^–1）和内部能量从辛醇相转移至空气的（Δ _OA û / KJ·摩尔^-1）估计了合成麝香，新颖溴化阻燃剂（N-BFR），有机磷酸酯，和紫外线过滤器使用毛细管气相色谱的保留时间（GC- RT）方法。这些化合物在p _L ²⁹⁸ / Pa和分别用三种参考化合物之一对K _OA ²⁹⁸进行共色谱分析，以给出T / K = 298时的性质初步估算。随后，使用18种跨越6对数单位p _L的化合物对初始GC-RT性质估算值进行了校准。²⁹⁸ / Pa和13种化合物，涵盖K _OA ^298的4 log单位。此处估计的校准log ₁₀ p _L ²⁹⁸ / Pa值分别在环戊烷酮到顺-十氯烷加（syn -DDC-CO）的范围内从0.14±0.19到−9.19±0.29 ，而log ₁₀ K _OA ²⁹⁸的范围环戊烷酮对2,2'，4,4'，5-五溴二苯醚（BDE-99）的数值分别为6.59±0.26至11.40±0.23。校正后的GC-RT衍生值与使用非GC-MS测定或推导的具有公认的p _L ²⁹⁸ / Pa和K _OA ^298的化合物的文献数据高度相关且均在0.70 log单位的平均值内RT方法。本研究中使用非极性化合物估算目标极性化合物数据，这可能会引入系统误差。但是，将我们的GC-RT结果与文献中的非GC-RT值进行比较，结果表明，GC-RT方法在估算这项工作中研究的极性和非极性目标化合物方面均表现出色。