We describe the use of computer-aided molecular design (CAMD) and figure of merit (FOM) analysis to identify new heat transfer fluids for direct immersion cooling of electronic systems. Thirty-five new fluids, with thermophysical properties in the range 320 K < T-b < 370 K, k > 0.09 W m(-1) K-1 and H-vap > 35 kJ mol(-1), were identified via a CAMD approach. Further analysis of these 35 fluids led to the selection of 1,1,1-trifluoro-3-methylpentane (C6H11F3) for experimental evaluation. C6H11F3 was synthesized from commercially available precursors, and its thermophysical properties were measured to verify its FOM. Next, the pool boiling performance of a mixture of 7 wt.% C6H11F3 + 93 wt.% HFE 7200 was determined using a 10 mm x 10 mm grooved Si thermal test chip coated with copper. An improvement of 7% in the critical heat flux (CHF) was obtained, suggesting that C6H11F3 is worth further examination as a candidate for direct immersion phase change cooling applications. (C) 2012 Elsevier Ltd. All rights reserved.