Experimental Database Structure Match:
  Name     :  VALINE
  CAS Num  :  000072-18-4
  Exp MP (deg C):  315 
  Exp BP (deg C):  --- 
  Exp VP (mm Hg):  --- 
 
Experimental Database Structure Match:
  Name     :  DL-Valine
  CAS Num  :  000516-06-3
  Exp MP (deg C):  298 dec 
  Exp BP (deg C):  --- 
  Exp VP (mm Hg):  --- 
 
Experimental Database Structure Match:
  Name     :  D-Valine
  CAS Num  :  000640-68-6
  Exp MP (deg C):  >295 dec 
  Exp BP (deg C):  --- 
  Exp VP (mm Hg):  --- 
 
SMILES : O=C(O)C(N)C(C)C
CHEM   : L-Valine
MOL FOR: C5 H11 N1 O2 
MOL WT : 117.15
------------------------ SUMMARY MPBPWIN v1.43 --------------------


Boiling Point:  396.49 deg C (Adapted Stein and Brown Method)

Melting Point:  296.81 deg C (Adapted Joback Method)
Melting Point:  117.85 deg C (Gold and Ogle Method)
Mean Melt Pt :  207.33 deg C (Joback; Gold,Ogle Methods)
  Selected MP:  252.07 deg C (Weighted Value)

Vapor Pressure Estimations (20 deg C):
  (Using BP: 396.49 deg C (estimated))
  (Using MP: 298.00 deg C (exp database))
    VP:  7.04E-010 mm Hg (Antoine Method)
      :  9.39E-008 Pa  (Antoine Method)
    VP:  3.78E-009 mm Hg (Modified Grain Method)
      :  5.03E-007 Pa  (Modified Grain Method)
    VP:  1.8E-008 mm Hg (Mackay Method)
      :  2.39E-006 Pa  (Mackay Method)
  Selected VP:  3.78E-009 mm Hg (Modified Grain Method)
             :  5.03E-007 Pa (Modified Grain Method)
  Subcooled liquid VP:  5.49E-006 mm Hg (20 deg C, Mod-Grain method)
                     :  0.000732 Pa  (20 deg C, Mod-Grain method)

-------+-----+--------------------+----------+---------
 TYPE  | NUM |  BOIL DESCRIPTION  |  COEFF   |  VALUE  
-------+-----+--------------------+----------+---------
 Group |  2  |  -CH3              |   21.98  |   43.96
 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  |  807.67
RESULT- corr |  BOILING POINT in deg Kelvin  |  669.65
             |  BOILING POINT in deg C       |  396.49
-------------------------------------------------------

-------+-----+--------------------+----------+---------
 TYPE  | NUM |  MELT DESCRIPTION  |  COEFF   |  VALUE  
-------+-----+--------------------+----------+---------
 Group |  2  |  -CH3              |   -5.10  |  -10.20
 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  |  569.97
             |  MELTING POINT in deg C       |  296.81
-------------------------------------------------------

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