Chemical Kinetics Database ERADB

Formula : CH3C(O)OCH2CH(CH3)2
Name : iso-Butyl acetate
CAS : 110-19-0
Smiles : O=C(OCC(C)C)C
InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
Function(s) : Esters
Family(ies) : Saturated Oxygenates
( More about this compound )

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Constant 1 :
kCl: 1.04 ± 0.14 × 10^-10 cm³ molecule^-1 s^-1
T = 296 K
Pressure : 700 Torr
Bath Gas : Nitrogen
Technique(s) : relative rate - Fourier transform spectroscopy
Source : Photolysis of Cl2
Comment : Placed on an absolute basis using:
k(Cl + Acetylene) = 5.07 × 10^-11 cm³ molecule^-1 s^-1; k/kref = 1.98 ± 0.16
k(Cl + Ethene) = 9.29 × 10^-11 cm³ molecule^-1 s^-1; k/kref = 1.17 ± 0.10

Quoted value is from the authors

R e f e r e n c e :
Xing J-H, Takahashi K., Hurley M. D. , Wallington T. J.
Kinetics of the reactions of chlorine atoms with a series of acetates
Chemical Physics Letters
2009, Vol. 474, pp 268-272
DOI : 10.1016/j.cplett.2009.04.083

Constant 2 :
kCl: 9.97 ± 0.60 × 10^-11 cm³ molecule^-1 s^-1
T = 295 ± 2 K
Pressure : 1.9-6.6 Torr
Bath Gas : Nitrogen
Technique(s) : vacuum ultraviolet laser induced fluorescence
Source : Photolysis of Cl2
R e f e r e n c e :
Xing J-H, Takahashi K., Hurley M. D. , Wallington T. J.
Kinetics of the reactions of chlorine atoms with a series of acetates
Chemical Physics Letters
2009, Vol. 474, pp 268-272
DOI : 10.1016/j.cplett.2009.04.083

Constant 3 :
kCl: 1.08 ± 0.13 × 10^-10 cm³ molecule^-1 s^-1
T = 298 ± 2 K
Pressure : 15-60 Torr
Bath Gas : Helium
Technique(s) : pulsed laser photolysis - resonance fluorescence
Source : Photolysis of Cl2
R e f e r e n c e :
Notario A. , Le Bras G., Mellouki A.
Absolute rate constants for reactions of Cl atoms with a series of esters
The Journal of Physical Chemistry A
1998, Vol. 102, pp 3112-3117
DOI : 10.1021/jp980416n

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