vapor density
2.55 (vs air)
vapor pressure
8 mmHg ( 20 °C), 8.8 mmHg ( 0 °C)
grade
purum
assay
≥99.0% (GC)
autoignition temp.
801 °F
expl. lim.
10.6 %
refractive index
n20/D 1.396
bp
108 °C (lit.)
mp
−108 °C (lit.)
density
0.803 g/mL at 25 °C (lit.)
SMILES string
CC(C)CO
InChI
1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3
InChI key
ZXEKIIBDNHEJCQ-UHFFFAOYSA-N
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Alfonso Pérez-Garrido et al.
Bioorganic & medicinal chemistry, 17(2), 896-904 (2008-12-06)
This paper reports a QSAR study for predicting the complexation of a large and heterogeneous variety of substances (233 organic compounds) with beta-cyclodextrins (beta-CDs). Several different theoretical molecular descriptors, calculated solely from the molecular structure of the compounds under investigation
Giulia Caron et al.
Journal of medicinal chemistry, 48(9), 3269-3279 (2005-04-29)
Growing interest in the use of both the logarithm of the partition coefficient of the neutral species in the alkane/water system (log P(N)(alk)) and the difference between log P(N)(oct) (the logarithm of the partition coefficient of the neutral species in
Michael H Abraham et al.
European journal of medicinal chemistry, 43(3), 478-485 (2007-06-05)
Values of in vitro gas to lung partition coefficients, K(lung), of VOCs have been collected from the literature. For 44 VOCs, application of the Abraham solvation equation to log K(lung) yielded a correlation with R(2)=0.968 and S.D.=0.25 log units. Combination