Section: 3 | Physical Constants of Organic Compounds |
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John R. Rumble, ed., CRC Handbook of Chemistry and Physics, 102nd Edition (Internet Version 2021), CRC Press/Taylor & Francis, Boca Raton, FL.
If a specific table is cited, use the format: "Physical Constants of Organic Compounds," in CRC Handbook of Chemistry and Physics, 102nd Edition (Internet Version 2021), John R. Rumble, ed., CRC Press/Taylor & Francis, Boca Raton, FL.

PHYSICAL CONSTANTS OF ORGANIC COMPOUNDS

The basic physical constants and structure diagrams for 10,867 organic compounds are presented in this table. An effort has been made to include the compounds most frequently encountered in the laboratory, the workplace, and the environment. Particular emphasis has been given to substances that are considered environmental or human health hazards. In making the selection of compounds for the table, added weight was assigned to the appearance of a compound in various lists or reference sources such as:

It should be noted that the above lists vary widely in their choice of chemical names, and even in the use of Chemical Abstracts Service Registry Numbers. n this table we have used the same names that are used throughout the CRC Handbook.

Clearly, criteria of this type are somewhat subjective, and compounds considered important by some users have undoubtedly been omitted. Suggestions for additional compounds or other improvements are welcomed.

The data in the table have been derived from many sources, including both the primary literature and evaluated compilations. The Handbook of Data on Organic Compounds, Third Edition (Ref. 7) and the Combined Chemical Dictionary (Ref. 8) were important sources. Other useful sources of physical property data on organic compounds are listed in Refs. 9-19. The values in the table for the normal boiling point and the melting point that are accompanied with uncertainties (in parentheses) have been critically evaluated using the NIST ThermoData Engine (TDE, Ref. 20), designed to implement the dynamic data evaluation concept (Refs. 21-24). This concept requires large electronic databases capable of storing essentially all relevant experimental data known to date with detailed descriptions of metadata and uncertainties. The combination of these electronic databases with expert-system software, designed to automatically generate recommended property values based on available experimental and predicted data, leads to the ability to produce critically evaluated data dynamically or “to order.” The uncertainties listed are combined expanded uncertainties (level of confidence, approximately 95 %) representing the most comprehensive measure of the overall data reliability (Refs. 25-28).

The table is arranged alphabetically by substance name, which generally is either an IUPAC systematic name or, in the case of pesticides, pharmaceuticals, and other complex compounds, a simple trivial name. Names in ubiquitous use, such as acetic acid and formaldehyde, are adopted rather than their systematic equivalents. A synonym is given in the column following the primary name, and the structure diagram is given in the next column. The structure can be enlarged, copied, etc. by right-clicking on the diagram. The explanation of the data columns follows:

i insoluble
sl slightly soluble
s soluble
vs very soluble
msc miscible
dec decomposes

Abbreviations for solvents are given below.

The assistance of members of the Thermodynamics Research Center (TRC) of the National Institute of Standards and Technology (Vladimir Diky, Rob Chirico, Andrei Kazakov) and especially Chris Muzny and Michael Frenkel in the determination of values of the normal-boiling-point and melting-point temperatures with uncertainties is greatly appreciated. The editors of the CRC Handbook are much indebted to Chris Muzny who spent countless hours in producing these critically evaluated results. The assistance of Fiona Macdonald in checking names and formulas is gratefully acknowledged, as well as the efforts of Janice Shackleton, Trupti Desai, Nazila Kamaly, Matt Griffiths, and Lawrence Braschi in preparing the structure diagrams.

List of Abbreviations

Ac acetyl
Ac2O acetic anhydride
AcOEt ethyl acetate
ac acid
ace acetone
al alcohol (ethanol)
alk alkali
amor amorphous
anh anhydrous
aq aqueous
bipym bipyramidal
bl blue
blk black
bp boiling point
br brown
bt bright
Bu butyl
BuOH 1-butanol
bz benzene
chl chloroform
col colorless
con, conc concentrated
cry crystals
ctc carbon tetrachloride
cy, cyhex cyclohexane
dec decomposes
den density
dil dilute
diox dioxane
dk dark
DMF dimethylformamide
DMSO dimethyl sulfoxide
efflor efflorescent
Et ethyl
EtOH ethanol
eth diethyl ether
exp explodes
fl flakes
flr fluorescent
fum fumes, fuming
gl glacial
gr gray
gran granular
grn green
hex hexagonal
HOAc acetic acid
hp heptane
hx hexane
hyd hydrate
hyg hygroscopic
i insoluble
i- iso-
iso isooctane
lf leaves
lig ligroin
liq liquid
lo long
mcl monoclinic
Me methyl
MeCN acetonitrile
MeOH methanol
misc miscible
mp melting point
n refractive index
nd needles
oct octahedra, octahedral
oran orange
orth orthorhombic
os organic solvents
pa pale
peth petroleum ether
Ph phenyl
PhCl chlorobenzene
PhNH2 aniline
PhNO2 nitrobenzene
pl plates
pow powder
Pr propyl
PrOH 1-propanol
pr prisms
purp purple
py pyridine
pym pyramids, pyramidal
reac reacts
rhom rhombic
s soluble
sat saturated
sc scales
sl slightly soluble
soln solution
sp sublimation point
stab stable
sub sublimes
sulf sulfuric acid
syr syrup
tab tablets
tcl triclinic
tetr tetragonal
tfa trifluoroacetic acid
thf, THF tetrahydrofuran
tol toluene
tp triple point
trg trigonal
unstab unstable
vap vapor
viol violet
visc viscous
vol volatile
vs very soluble
w water
wh white
xyl xylene
ye yellow

References

  1. American Chemical Society, Reagent Chemicals, Tenth Edition, Oxford University Press, New York, 2005.
  2. Design Institute for Physical Properties, American Institute of Chemical Engineers, <www.aiche.org/dippr/>.
  3. National Library of Medicine, Hazardous Substances Data Bank, <toxnet.nlm.nih.gov/cgi-bin/sis/htmlgenHSDB>.
  4. United Nations Environmental Program, Persistent Organic Pollutants, <www.chem.unep.ch/pops/>.
  5. Environmental Protection Agency, Chemicals on Reporting Rules, <www.epa.gov/opptintr/CORR>.
  6. Environmental Protection Agency, Integrated Risk Information System, <www.epa.gov/iris/index.html>.
  7. Lide, D. R., and Milne, G. W. A., Editors, Handbook of Data on Organic Compounds, Third Edition, CRC Press, Boca Raton, FL, 1993.
  8. Combined Chemical Dictionary, <ccd.chemnetbase.com/>.
  9. Linstrom, P. J., and Mallard, W. G., Editors, NIST Chemistry WebBook, NIST Standard Reference Database No. 69, February 2010, National Institute of Standards and Technology, Gaithersburg, MD 20899, <webbook.nist.gov>.
  10. Thermodynamic Research Center, National Institute of Standards and Technology, TRC Thermodynamic Tables, <trc.nist.gov>.
  11. O’Neil, M. J., Editor, The Merck Index, 14th Edition, Merck & Co., Whitehouse Station, NJ, 2006.
  12. Stevenson, R. M., and Malanowski, S., Handbook of the Thermodynamics of Organic Compounds, Elsevier, New York, 1987. [https://doi.org/10.1007/978-94-009-3173-2]
  13. Riddick, J. A., Bunger, W. B., and Sakano, T. K., Organic Solvents, Fourth Edition, John Wiley & Sons, New York, 1986.
  14. ChemSpider, <www.chemspider.com/>.
  15. Crossfire Beilstein, <accelrys.com/products/>.
  16. Springer Materials, The Landolt-Börnstein Database, <www.springermaterials.com>.
  17. Vargaftik, N.B., Vinogradov, Y. K., and Yargin, V. S., Handbook of Physical Properties of Liquids and Gases, Third Edition, Begell House, New York, 1996.
  18. Lide, D. R., and Kehiaian, H. V., Handbook of Thermophysical and Thermochemical Data, CRC Press, Boca Raton, FL, 1994.
  19. Lide, D. R., Editor, Properties of Organic Compounds, <www.chemnetbase.com/tours/poc/intro.jsf>.
  20. Frenkel, M., Chirico, R. D., Diky, V. V., Kazakov, A., and Muzny, C. D., ThermoData Engine, NIST Standard Reference Database 103b, Version 5.0 (Pure Compounds, Binary Mixtures, and Chemical Reactions, TDE-SOURCE Version 5.1), National Institute of Standards and Technology, Gaithersburg, MD – Boulder, CO, 2010, <www.nist.gov/srd/nist103b.cfm>.
  21. Frenkel, M., Chirico, R. D., Diky, V., Yan, X., Dong, Q., and Muzny, C., J. Chem. Inf. Model. 45, 816, 2005. [https://doi.org/10.1021/ci050067b]
  22. Diky, V., Muzny, C. D., Lemmon, E. W., Chirico, R. D., and Frenkel, M., J. Chem. Inf. Model. 47, 1713, 2007. [https://doi.org/10.1021/ci700071t]
  23. Diky, V., Chirico, R. D., Kazakov, A. F., Muzny, C., and Frenkel, M., J. Chem. Inf. Model. 49, 503, 2009. [https://doi.org/10.1021/ci800345e]
  24. Diky, V., Chirico, R. D., Kazakov, A. F., Muzny, C., and Frenkel, M., J. Chem. Inf. Model. 49, 2883, 2009. [https://doi.org/10.1021/ci900340k]
  25. Chirico, R. D., Frenkel, M., Diky, V. V., March, K. N., and Wilhoit, R. C., J. Chem. Eng. Data 48, 1344, 2003. [https://doi.org/10.1021/je034088i]
  26. Guide to the Expression of Uncertainty in Measurement, International Organization for Standardization, Geneva, Switzerland, 1993.
  27. U.S. Guide to the Expression of Uncertainty in Measurement, ANSI/NCSL, Z540-2-1997, ISBN 1-58464-005-7, NCSL Int., Boulder, CO, 1997.
  28. Taylor, B. N., and Kuyatt, C. E., Guidelines for the Evaluation and Expression of Uncertainty in NIST Measurement Results, NIST Tech. Note 1297, Natl. Inst. Stand. Technol., Gaithersburg, MD, 1994.

Physical Constants of Organic Compounds



NameSynonymStructureMol. form.CAS Reg. No.Beilstein Reg. No.Mol. wt.Physical formmp/ºCbp/ºCOther bp/ºCden/g cm-3nDs/g kg-1vp/kPa (25 °C)Solubility
Continued on next page...
1AbateTemephosSubstance ImageC16H20O6P2S33383-96-8466.469cry31.6(5)1.32sl H2O, hx; s ctc, eth, tol
2Abietic acidSylvic acidSubstance ImageC20H30O2514-10-32221451302.451mcl pl (al-w)173.5439.525091.0625vs ace, bz, eth, EtOH
3Abscisic acidSubstance ImageC15H20O421293-29-82698956264.318cry (chl-peth)160120 sublvs ace, eth, chl
4Acacetin5,7-Dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-oneSubstance ImageC16H12O5480-44-4277879284.263ye nd (95% al)263vs EtOH
5Acebutolol, (±)-Substance ImageC18H28N2O437517-30-9336.426cry121
6AcedapsoneSubstance ImageC16H16N2O4S77-46-32164071332.374pa ye nd (eth) lf (dil al)290sl H2O
7Acenaphthene1,2-DihydroacenaphthyleneSubstance ImageC12H1083-32-9386081154.20793(2)277.5(8)1.222201.6048950.0038025i H2O; sl EtOH, chl; vs bz; s HOAc
8AcenaphthyleneAcenaphthaleneSubstance ImageC12H8208-96-8774092152.19289.4(3)2800.8987160.016200.001i H2O; vs EtOH, eth, bz; sl chl
91,2-AcenaphthylenedioneSubstance ImageC12H6O282-86-0879172182.175ye nd (HOAc)259(9)subl1.480020i H2O; sl EtOH, bz, HOAc; s lig
10AcenocoumarolNicoumaloneSubstance ImageC19H15NO6152-72-7353.325cry (ace aq)198i H2O
11AcephatePhosphoramidothioic acid, acetyl-, O,S-dimethyl esterSubstance ImageC4H10NO3PS30560-19-1183.16692.0(5)1.3520≈39020
12Acepromazine1-[10-[3-(Dimethylamino)propyl]-10H-phenothiazin-2-yl]ethanoneSubstance ImageC19H22N2OS61-00-740187326.455oran oil2300.5
13AcesulfameSubstance ImageC4H5NO4S33665-90-6163.153nd (bz)123.2s bz, chl
14AcetaldehydeEthanalSubstance ImageC2H4O75-07-050598444.052vol liq or gas-123.4(7)20.8(6)0.7834181.331620120msc H2O, EtOH, eth, bz; sl chl
15Acetaldehyde phenylhydrazoneSubstance ImageC8H10N2935-07-9134.17899.515040, 13521vs EtOH
16AcetaldoximeAcetaldehyde oximeSubstance ImageC2H5NO107-29-9120925259.067nd25(1)115.24(10)0.9656201.426420s H2O, chl; msc EtOH, eth
17AcetamideEthanamideSubstance ImageC2H5NO60-35-5107120759.067trg mcl (al-eth)80.16(4)222.00.9986851.427868920vs H2O, EtOH
18AcetanilideN-PhenylacetamideSubstance ImageC8H9NO103-84-4606468135.163114.35(4)292(9)1.2190155.220sl H2O; vs EtOH, ace; s eth, s bz, tol
19AcetazolamideN-[5-(Aminosulfonyl)-1,3,4-thiadiazol-2-yl]acetamideSubstance ImageC4H6N4O3S259-66-5212994222.246260.51.030sl H2O


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