Experimental Database Structure Match:
  Name     :  ALANINE
  CAS Num  :  000056-41-7
  Exp MP (deg C):  300 dec 
  Exp BP (deg C):  --- 
  Exp VP (mm Hg):  --- 
 
Experimental Database Structure Match:
  Name     :  ALANINE
  CAS Num  :  000302-72-7
  Exp MP (deg C):  300 dec 
  Exp BP (deg C):  --- 
  Exp VP (mm Hg):  --- 
 
Experimental Database Structure Match:
  Name     :  D-Alanine
  CAS Num  :  000338-69-2
  Exp MP (deg C):  292.0 
  Exp BP (deg C):  --- 
  Exp VP (mm Hg):  --- 
 
SMILES : O=C(O)C(N)C
CHEM   : L-Alanine
MOL FOR: C3 H7 N1 O2 
MOL WT : 89.09
------------------------ SUMMARY MPBPWIN v1.43 --------------------


Boiling Point:  380.28 deg C (Adapted Stein and Brown Method)

Melting Point:  289.27 deg C (Adapted Joback Method)
Melting Point:  108.38 deg C (Gold and Ogle Method)
Mean Melt Pt :  198.83 deg C (Joback; Gold,Ogle Methods)
  Selected MP:  244.05 deg C (Weighted Value)

Vapor Pressure Estimations (20 deg C):
  (Using BP: 380.28 deg C (estimated))
  (Using MP: 292.00 deg C (exp database))
    VP:  2.88E-009 mm Hg (Antoine Method)
      :  3.84E-007 Pa  (Antoine Method)
    VP:  1.13E-008 mm Hg (Modified Grain Method)
      :  1.51E-006 Pa  (Modified Grain Method)
    VP:  5.13E-008 mm Hg (Mackay Method)
      :  6.85E-006 Pa  (Mackay Method)
  Selected VP:  1.13E-008 mm Hg (Modified Grain Method)
             :  1.51E-006 Pa (Modified Grain Method)
  Subcooled liquid VP:  1.38E-005 mm Hg (20 deg C, Mod-Grain method)
                     :  0.00184 Pa  (20 deg C, Mod-Grain method)

-------+-----+--------------------+----------+---------
 TYPE  | NUM |  BOIL DESCRIPTION  |  COEFF   |  VALUE  
-------+-----+--------------------+----------+---------
 Group |  1  |  -CH3              |   21.98  |   21.98
 Group |  1  |  >CH-              |   11.86  |   11.86
 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  |  773.83
RESULT- corr |  BOILING POINT in deg Kelvin  |  653.44
             |  BOILING POINT in deg C       |  380.28
-------------------------------------------------------

-------+-----+--------------------+----------+---------
 TYPE  | NUM |  MELT DESCRIPTION  |  COEFF   |  VALUE  
-------+-----+--------------------+----------+---------
 Group |  1  |  -CH3              |   -5.10  |   -5.10
 Group |  1  |  >CH-              |   12.64  |   12.64
 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  |  562.43
             |  MELTING POINT in deg C       |  289.27
-------------------------------------------------------

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