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Predicted Property Values

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Predicted Property Values

Registry Number:         13984-57-1
_

Formula:         C8 H14 O3

CA Index Name:         Hexanoic acid, 5-oxo-, ethyl ester

Property        Value        Condition        Note
Bioconcentration        2.65        pH 1                         (5)
Factor                Temp: 25 °C       
Bioconcentration        2.65        pH 2                         (5)
Factor                Temp: 25 °C       
Bioconcentration        2.65        pH 3                         (5)
Factor                Temp: 25 °C       
Bioconcentration        2.65        pH 4                         (5)
Factor                Temp: 25 °C       
Bioconcentration        2.65        pH 5                         (5)
Factor                Temp: 25 °C       
Bioconcentration        2.65        pH 6                         (5)
Factor                Temp: 25 °C       
Bioconcentration        2.65        pH 7                         (5)
Factor                Temp: 25 °C       
Bioconcentration        2.65        pH 8                         (5)
Factor                Temp: 25 °C       
Bioconcentration        2.65        pH 9                         (5)
Factor                Temp: 25 °C       
Bioconcentration        2.65        pH 10                       (5)
Factor                Temp: 25 °C       
Boiling Point        222.1?3.0 °C        Press: 760 Torr        (5)
Density        0.981?.06 g/cm3        Temp: 20 °C         (5)
                Press: 760 Torr       
Enthalpy of        45.86?.0 kJ/mol        Press: 760 Torr        (5)
Vaporization                       
Flash Point        69.4?.0 °C                (5)
Freely Rotatable Bonds        6                (5)
H Acceptors        3                (5)
H Donors        0                (5)
H Donor/Acceptor Sum        3                (5)

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5Â¥2008-04-10 19:31:37
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IFR2002

Hexanoic acid, 5-oxo-, ethyl ester
Formula: C8H14O3
Molecular weight: 158.1950
IUPAC International Chemical Identifer:
InChI=1/C8H14O3/c1-3-11-8(10)6-4-5-7(2)9/h3-6H2,1-2H3
Download the identifier in a file.
CAS Registry Number: 13984-57-1
names: Ethyl 5-oxohexanoate; 5-Oxohexanoic acid ethyl ester; Ethyl 4-acetylbutyrate
2Â¥2008-04-10 16:33:50
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IFR2002

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3Â¥2008-04-10 16:34:48
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Experimental Property Values

Registry Number:         13984-57-1
_

Formula:         C8 H14 O3

CA Index Name:         Hexanoic acid, 5-oxo-, ethyl ester

Property        Value        Condition        Note
Boiling Point        221.5 °C                (1) SRC
Boiling Point        70 °C        Press: 2 Torr        (2) IC
IR Absorption Spectrum        See spectrum                (3) AIST
IR Absorption Spectrum        See full text                (2) IC
Mass Spectrum        See spectrum                (4) WSS
Proton NMR Spectrum        See full text                (2) IC

Notes:
(1) "PhysProp" data are provided by Syracuse Research Corporation of Syracuse, New York (US)
(2) Kulkarni, M. G.;  Synthetic Communications 1991,  V21(4),  P581-6
(3) AIST: Integrated Spectral Database System of Organic Compounds (Data were obtained from the National Institute of Advanced Industrial Science and Technology (Japan))
(4) WSS: Spectral data were obtained from Wiley Subscription Services, Inc. (US)
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4Â¥2008-04-10 19:30:32
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