Accuracy

1-butoxy-3-tert-butyl-2-propanol   1145 1-Butoxy-3-tert-butyl-2-propanol

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

   

    #  Species Formula
  1135 GlycerolC3H8O3
  1136 Acetic anhydrideC4H6O3
  1137 TrimethoxymethaneC4H10O3
  1138 2,5,8-TrioxanonaneC6H14O3
  1139 m-Salicylic acidC7H6O3
  1140 o-Salicylic acidC7H6O3
  1141 p-Salicylic acidC7H6O3
  1142 2,3-Butanediol, 2,3-dimethyl-, monoformateC7H14O3
  1143 Trimethoxymethyl benzeneC10H14O3
  1144 1-tert-Butoxy-3-propoxy-2-propanolC10H22O3
  1145 1-Butoxy-3-tert-butyl-2-propanol C11H24O3
  1146 Benzoic acid, anhydrideC14H10O3
  1147 Nitrate radicalNO3
  1148 Nitrate anionNO3
  1149 Nitric acid (Geo)HNO3
  1150 Nitric acidHNO3
  1151 Methyl nitrateCH3NO3
  1152 Oxamic acidC2H3NO3
  1153 Ethyl nitrateC2H5NO3
  1154 SerineC3H7NO3
  1155 2-NitrofuranC4H3NO3


ΔHf: -172.8 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.
  

1-Butoxy-3-tert-butyl-2-propanol
 H=-172.8 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52868721 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53138016 +1  110.7058892 +1    0.0000000 +0     2     1     0
  C     1.53151504 +1  110.4051453 +1 -179.3535305 +1     3     2     1
  O     1.42220236 +1  103.8723462 +1 -179.5823685 +1     4     3     2
  C     1.42159223 +1  112.9775703 +1  179.2863006 +1     5     4     3
  C     1.53386053 +1  103.4216916 +1  178.3032591 +1     6     5     4
  O     1.41690757 +1  110.3542352 +1  -74.6567209 +1     7     6     5
  C     1.54193761 +1  110.8098561 +1 -114.7213606 +1     7     6     8
  O     1.40778530 +1  108.2484061 +1  -52.5305445 +1     9     7     6
  C     1.42388198 +1  118.2910175 +1 -103.2376758 +1    10     9     7
  C     1.53237911 +1  109.9110493 +1  -65.9212043 +1    11    10     9
  C     1.52958244 +1  111.6233075 +1  124.3325631 +1    11    10    12
  C     1.53705415 +1  101.2615367 +1  118.1724067 +1    11    10    13
  H     1.09602700 +1  111.4431634 +1   60.2064001 +1     1     2     3
  H     1.09596417 +1  111.4593928 +1 -120.0325933 +1     1     2    15
  H     1.09554110 +1  111.2699565 +1 -119.9919219 +1     1     2    16
  H     1.10691801 +1  109.8333999 +1 -121.8860824 +1     2     1     3
  H     1.10677209 +1  109.8851279 +1 -116.2040246 +1     2     1    18
  H     1.10679188 +1  110.7265437 +1  121.7900919 +1     3     2     4
  H     1.10712333 +1  110.7512725 +1  116.4817599 +1     3     2    20
  H     1.10347047 +1  112.1157642 +1 -118.1124826 +1     4     3     5
  H     1.10361124 +1  112.0628315 +1 -123.8096426 +1     4     3    22
  H     1.10243781 +1  110.0605794 +1 -119.5750516 +1     6     5     7
  H     1.10462684 +1  110.1369048 +1 -121.2751630 +1     6     5    24
  H     1.11129568 +1  111.0791581 +1 -125.8291442 +1     7     6     9
  H     0.98003675 +1  109.5373339 +1   48.2576974 +1     8     7     6
  H     1.10037979 +1  111.2497046 +1 -125.5961870 +1     9     7    10
  H     1.10753412 +1  111.0183429 +1 -120.9991304 +1     9     7    28
  H     1.09691873 +1  110.5115716 +1  -45.8402777 +1    12    11    10
  H     1.09430518 +1  112.1463868 +1  119.8296267 +1    12    11    30
  H     1.09404031 +1  111.2660449 +1  120.4381158 +1    12    11    31
  H     1.09713952 +1  110.8590581 +1   51.4995876 +1    13    11    10
  H     1.09501394 +1  112.0130069 +1 -120.2094706 +1    13    11    33
  H     1.09479956 +1  111.1521788 +1 -120.1653489 +1    13    11    34
  H     1.09638677 +1  110.8782106 +1  -60.0078738 +1    14    11    10
  H     1.09659413 +1  110.8255488 +1  118.6311031 +1    14    11    36
  H     1.09244410 +1  111.3184634 +1  120.6569473 +1    14    11    37