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Chemical Formula: C9H8O4

Exact Mass: 180,04


Molecular Weight: 180,16
m/z: 180.04 (100.0%), 181.05 (10.0%), 182.05
(1.3%)
Elemental Analysis: C, 60.00; H, 4.48; O, 35.52
Boiling Point: 640,91 [K]
Melting Point: 432,56 [K]
Critical Temp: 797,61 [K]
Critical Pres: 35,77 [Bar]
Critical Vol: 481,5 [cm3/mol]
Gibbs Energy: -526,6 [kJ/mol]
Log P: 1,21
MR: 43,29 [cm3/mol]
Henry's Law: 7,27
Heat of Form: -671,58 [kJ/mol]
tPSA: 63.6
CLogP: 1.0235
CMR: 4.4576

------------MM2 Minimization------------
Pi System: 7 6 5 3 8 2 1 9
Warning: Some parameters are guessed (Quality
= 1).
Iteration 2: Minimization terminated
normally because the gradient norm is less than
the minimum gradient norm
Stretch: 1.3165
Bend: 4.9347
Stretch-Bend: 0.0915
Torsion: -7.5836
Non-1,4 VDW: 0.4989
1,4 VDW: 9.7039
Dipole/Dipole: 5.5431
Total Energy: 14.5050 kcal/mol
Calculation completed
Chemical Formula: C18H21NO3
Exact Mass: 299,15
Molecular Weight: 299,36
m/z: 299.15 (100.0%), 300.16 (19.8%), 301.16
(2.5%)
Elemental Analysis: C, 72.22; H, 7.07; N, 4.68;
O, 16.03
Boiling Point: 824,47 [K]
Melting Point: 593,89 [K]
Critical Temp: 859,34 [K]
Critical Pres: 23,73 [Bar]
Critical Vol: 830,5 [cm3/mol]
Gibbs Energy: 238,9 [kJ/mol]
Log P: 1,45
MR: 86,88 [cm3/mol]
Henry's Law: 11,51
Heat of Form: -211,61 [kJ/mol]
tPSA: 41.93
CLogP: 0.351179
CMR: 8.3472
------------MM2 Minimization------------
Pi System: 7 6 3 2 1 8 23
Warning: Some parameters are guessed (Quality
= 1).
Iteration 375: Minimization terminated
normally because the gradient norm is less than
the minimum gradient norm
Stretch: 2.8239
Bend: 18.4532
Stretch-Bend: 0.1889
Torsion: 31.7464
Non-1,4 VDW: -5.0153
1,4 VDW: 20.6405
Dipole/Dipole: -0.7500
Total Energy: 68.0876 kcal/mol
Chemical Formula: C8H9NO2
Exact Mass: 151,06
Molecular Weight: 151,16
m/z: 151.06 (100.0%), 152.07 (8.8%)
Elemental Analysis: C, 63.56; H, 6.00; N, 9.27;
O, 21.17
Boiling Point: 614,85 [K]
Melting Point: 483,77 [K]
Critical Temp: 891,32 [K]
Critical Pres: 51,31 [Bar]
Critical Vol: 419,5 [cm3/mol]
Gibbs Energy: -84,81 [kJ/mol]
Log P: 0,28
MR: 40,25 [cm3/mol]
Henry's Law: 10,58
Heat of Form: -261,44 [kJ/mol]
tPSA: 49.33
CLogP: 0.494
CMR: 4.1737
------------MM2 Minimization------------
Pi System: 7 4 5 6 8 9
Warning: Some parameters are guessed (Quality
= 1).
Iteration 268: Minimization terminated
normally because the gradient norm is less than
the minimum gradient norm
Stretch: 0.2710
Bend: 7.4012
Stretch-Bend: -0.0090
Torsion: -5.2948
Non-1,4 VDW: -0.3669
1,4 VDW: 1.7310
Dipole/Dipole: -9.4075
Total Energy: -5.6750 kcal/mol

radikal bebas : sangat reaktif karena hanya 1 molekul tidak mempunyai pasangan jadi dapat
berpasangan atau berikatan dengan molekul apa saja