Experimental Database Structure Match:
  Name     :  ISO-LEUCINE
  CAS Num  :  000073-32-5
  Exp MP (deg C):  285.5 dec 
  Exp BP (deg C):  --- 
  Exp VP (mm Hg):  --- 
 
Experimental Database Structure Match:
  Name     :  Allo-L-isoleucine
  CAS Num  :  001509-34-8
  Exp MP (deg C):  280-281 de 
  Exp BP (deg C):  --- 
  Exp VP (mm Hg):  --- 
 
SMILES : O=C(O)C(N)C(CC)C
CHEM   : L-Isoleucine
MOL FOR: C6 H13 N1 O2 
MOL WT : 131.18
------------------------ SUMMARY MPBPWIN v1.43 --------------------


Boiling Point:  408.10 deg C (Adapted Stein and Brown Method)

Melting Point:  308.08 deg C (Adapted Joback Method)
Melting Point:  124.63 deg C (Gold and Ogle Method)
Mean Melt Pt :  216.35 deg C (Joback; Gold,Ogle Methods)
  Selected MP:  262.22 deg C (Weighted Value)

Vapor Pressure Estimations (20 deg C):
  (Using BP: 408.10 deg C (estimated))
  (Using MP: 280.00 deg C (exp database))
    VP:  4.84E-010 mm Hg (Antoine Method)
      :  6.46E-008 Pa  (Antoine Method)
    VP:  3.31E-009 mm Hg (Modified Grain Method)
      :  4.42E-007 Pa  (Modified Grain Method)
    VP:  1.41E-008 mm Hg (Mackay Method)
      :  1.88E-006 Pa  (Mackay Method)
  Selected VP:  3.31E-009 mm Hg (Modified Grain Method)
             :  4.42E-007 Pa (Modified Grain Method)
  Subcooled liquid VP:  2.83E-006 mm Hg (20 deg C, Mod-Grain method)
                     :  0.000377 Pa  (20 deg C, Mod-Grain method)

-------+-----+--------------------+----------+---------
 TYPE  | NUM |  BOIL DESCRIPTION  |  COEFF   |  VALUE  
-------+-----+--------------------+----------+---------
 Group |  2  |  -CH3              |   21.98  |   43.96
 Group |  1  |  -CH2-             |   24.22  |   24.22
 Group |  2  |  >CH-              |   11.86  |   23.72
 Group |  1  |  -COOH (acid)      |  169.83  |  169.83
 Group |  1  |  -NH2              |   61.98  |   61.98
 Corr  |  1  |  Amino/acid [3]    |  310.00  |  310.00
   *   |     |  Equation Constant |          |  198.18
=============+====================+==========+=========
RESULT-uncorr|  BOILING POINT in deg Kelvin  |  831.89
RESULT- corr |  BOILING POINT in deg Kelvin  |  681.26
             |  BOILING POINT in deg C       |  408.10
-------------------------------------------------------

-------+-----+--------------------+----------+---------
 TYPE  | NUM |  MELT DESCRIPTION  |  COEFF   |  VALUE  
-------+-----+--------------------+----------+---------
 Group |  2  |  -CH3              |   -5.10  |  -10.20
 Group |  1  |  -CH2-             |   11.27  |   11.27
 Group |  2  |  >CH-              |   12.64  |   25.28
 Group |  1  |  -COOH (acid)      |  155.50  |  155.50
 Group |  1  |  -NH2              |   66.89  |   66.89
 Corr  |  1  |  Amino/acid [3]    |  210.00  |  210.00
   *   |     |  Equation Constant |          |  122.50
=============+====================+==========+=========
   RESULT    |  MELTING POINT in deg Kelvin  |  581.24
             |  MELTING POINT in deg C       |  308.08
-------------------------------------------------------

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