Accuracy

5,5-dimethyl-2-phenyl-1,3-dioxane   1194 5,5-Dimethyl-2-phenyl-1,3-dioxane

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  1184 1,10-DecanediolC10H22O2
  1185 1-Naphthoic acidC11H8O2
  1186 Isonaphthoic acidC11H8O2
  1187 2,3,4,5-Tetramethylbenzoic acidC11H14O2
  1188 2,3,4,6-Tetramethylbenzoic acidC11H14O2
  1189 2,3,5,6-Tetramethylbenzoic acidC11H14O2
  1190 p-tert-Butyl benzoic acidC11H14O2
  1191 Oxacyclododecan-2-oneC11H20O2
  1192 Ethyl nonanoateC11H22O2
  1193 1,1-DibutoxypropaneC11H24O2
  1194 5,5-Dimethyl-2-phenyl-1,3-dioxane C12H16O2
  1195 Pentamethylbenzoic acidC12H16O2
  1196 2,2,6,6-Tetramethyl-3,5-heptanedioneC12H22O2
  1197 Ethyl decanoateC12H24O2
  1198 XanthoneC13H8O2
  1199 Phenyl benzoateC13H10O2
  1200 9,10-AnthroquinoneC14H8O2
  1201 9,10-PhenanthroquinoneC14H8O2
  1202 Nitrogen dioxide, cationNO2
  1203 Nitrogen dioxideNO2
  1204 Nitrogen dioxide (Geo)NO2


ΔHf: -74.4 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
5,5-Dimethyl-2-phenyl-1,3-dioxane
 H=-74.4 HR=NIST
  C     0.00696331 +1   0.00665583 +1   0.00528792 +1
  C     1.39534020 +1  -0.10288438 +1   0.03161540 +1
  C     2.13733693 +1   0.76276043 +1   0.83463776 +1
  C     1.50365607 +1   1.73479325 +1   1.60667389 +1
  C     0.11385986 +1   1.84047710 +1   1.57676824 +1
  C    -0.63242958 +1   0.97669167 +1   0.77724448 +1
  C     3.63464057 +1   0.64588730 +1   0.86891261 +1
  O     3.97170769 +1   0.41142764 +1   2.22298320 +1
  C     5.36864800 +1   0.40051389 +1   2.44695879 +1
  C     6.01167221 +1   1.72567253 +1   1.98908056 +1
  C     5.53691340 +1   1.99918111 +1   0.54704584 +1
  O     4.12877587 +1   1.90378402 +1   0.45018550 +1
  C     7.53578896 +1   1.59106742 +1   2.01103640 +1
  C     5.55634815 +1   2.86220821 +1   2.90513898 +1
  H    -0.57759768 +1  -0.66583122 +1  -0.61834796 +1
  H     1.89407696 +1  -0.85907209 +1  -0.56988563 +1
  H     2.10174137 +1   2.40274342 +1   2.22789563 +1
  H    -0.38605730 +1   2.59695984 +1   2.17746368 +1
  H    -1.71717447 +1   1.05820822 +1   0.75487916 +1
  H     4.06313074 +1  -0.15660381 +1   0.23112177 +1
  H     5.43383862 +1   0.26041126 +1   3.54120306 +1
  H     5.81106847 +1  -0.47455953 +1   1.94117926 +1
  H     5.72721941 +1   3.04188869 +1   0.23502221 +1
  H     5.99867025 +1   1.31046995 +1  -0.18065557 +1
  H     8.02229257 +1   2.51549163 +1   1.67842360 +1
  H     7.88565994 +1   0.78260907 +1   1.36006399 +1
  H     7.90404088 +1   1.38118716 +1   3.02218236 +1
  H     5.97201089 +1   3.82682595 +1   2.59703816 +1
  H     4.45940306 +1   2.95209464 +1   2.88053597 +1
  H     5.84840324 +1   2.68999470 +1   3.94576886 +1