Sample record for Diiodomethane supplied to the DataPhysics test liquid data base.

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Property Data Sheet - Liquid Data Base        Rev. 1.0b Date: 03.09.2000
Name:           Methylene Iodide
IUPAC-Name:     Diiodomethane


Sum formula:    CH2I2                         Beilstein-Ref.: E IV 1, p. 96
CAS-Ref.-No.:   75-11-6                       Merck-Index: 11,5985; 12,6143
Structure formula:                            Smiles Notation: C(I)I

Synonyms: Methylene diiodide; Dijodmethan; Methylenjodid; Mi-gee; Methyl diiodide


Property                      Coeffic./Unit   Value            Notes/References


Molecular Weight              g/mol           267.836          based on IUPAC 1995 Atomic Weights:
                                                               T.B. Coplen, J. Phys. Chem. Ref.
                                                               Data 26 (1997), p. 1239
Critical Temperature          K               747.87           estim. rev. Lydersen method
                                              740.92           estim. Joback method
Critical Pressure             bar             47.32            estim. rev. Lydersen method
                                              54.23            estim. Joback method
Critical Volume               cm³/mol         252.3            estim. rev. Lydersen method
                                              267.5            estim. Joback method


Melting Point                 K               279.25           CRC Hdb 97/98 #7506 [1]
                              °C              6.1              CRC Hdb 97/98 #7506 [1]
Normal Boiling Point          K               455.2            CRC Hdb 97/98 #7506 [1]
                              °C              182              CRC Hdb 97/98 #7506 [1]
Density                       g/cm³           3.3254           @ 293 K, D'Ans-Lax, 1998, p. 1017
                                              3.3212           @ 20 °C, CRC Hdb 97/98 #7506 [1]
                                              3.3079           @ 25 °C, Riddick et al. 1986 [5]
Density Function                                               d = A + BT + BT², T = temperature (°C)
d = Density (g/cm³)           A, g/cm³        3.3707 ± 0.0019  eval. regression with meas. data from
Tmin  (12 °C)                                                  A.I. Vogel et. al., J. Chem. Soc. 1948,
Tmax (120 °C)                 B, g/cm³/K      -2.4958E-3       p. 1850, V. Griffing et al., J. Phys.
                              C, g/cm³/K²     -8.6689E-8       Chem. 58 (1954) p. 1054,
                                                               Beilstein E III 1, p. 100
Molar Volume                  cm³/mol         80.64            @ 20 °C, eval. from Density,
                                                               CRC Hdb 97/98 #7506


Color/Odor                    -               -                Light-yellow, clear liquid with a
                                                               chloroform like odor,
                                                               light-sensitive
Flash Point                   °C              >112             Catalog Acros Organics
                                              104              Riddick et al. 1986 [5]
Vapor Pressure @ 20 °C        mm Hg           0.85             from Vapor Pressure Equation
                                                               Parameters
Vapor Pressure Equation Parameters                             log10(P) = A + BT + C log10(T) + DT²,
                                                               T = temp. (K)
P = Vapor pressure (bar)      A               39.5746          eval. Daubert et al., 1989 [6]
Tmin  (279.25 K)              B, 1/K          -4052.75         eval. Daubert et al., 1989 [6]
Tmax (747.00 K)               C               -11.711          eval. Daubert et al., 1989 [6]
                              D 1/K²          2.2058E-6        eval. Daubert et al., 1989 [6]
Acentric Factor               1               0.1468           eval. Lee-Kessler Equation Parameters
                                              0.1405           eval. Daubert et al., 1989 [6], Tc = 747.00 K


IG Enthalphy of Formation     kJ/mol          118.0 ± 4.2      meas. Kudchadker and Kudchadker, 1976 [8]
                                              90.0             estim. MOPAC 6.0, MNDO method (21.50 kcal/mol)
                                              90.0             estim. MOPAC 6.0, AM1 method (21.50 kcal/mol)
                                              89.8             estim. Joback method (21.44 kcal/mol)
Liq Enthalphy of Formation     kJ/mol         68.5 ± 0.8       meas. Carson, Laye, et al., 1993 [10]
Enthalphy of Fusion            kJ/mol         12.05            @ 279.25 K, Daubert et al., 1989 [6]
Enthalphy of Vaporization      kJ/mol         45.6             @ 298.15 K, meas. Carson, Laye, et al., 1994 [13]
                                              43.09            @ 298.15 K, estim. Watson method
                                              44.20            @ 298.15 K, estim. Pitzer method
                                              49.36            @ 298.15 K, eval. Daubert et al., 1989 [6]


Index of Refraction n[D,20]    -              1.7425           @ 20 °C, CRC Hdb 97/98 #7506 [1]
                                              1.74108          @ 20 °C, A.I. Vogel et. al., J. Chem. Soc. 1948, p. 1850
Molar Refraction R[D,20]      cm³             32.57            @ 20 °C, eval. from n[D,20], CRC Hdb 97/98 #7506 [1]
Polarizability                ų              12.90            CRC Hdb 97/98, p. 10-206
                                              13.00            estim. MOPAC 6.0, MNDO method
                                              12.42            estim. Group contributions method
Ionization Energy             eV              9.46 ± 0.02      meas. Tsai, Baer, et al., 1975 [14]
                                              10.87            estim. Hyperchem 5.02, MNDO method
                                              10.56            estim. Hyperchem 5.02, AM1 method


Constant Pressure Heat        J/(mol K)       133.81           @ 298.15 K, meas. Carson, Laye, et al., 1993 [10]
apacity of liquid                             112.8            @ 298.15 K, meas. Shehatta, 1993 [11]
                                              133.9            @ 298 K, meas. Kurbatov, 1948 [12]
Thermal Conductivity          W/(m K)         0.1015           @ 279.25 K, eval. Daubert et al., 1989 [6]
Viscosity                     mPas            2.76 ± 0.05      @ 20 °C, eval. from regression, Yaws, 1995 [7]
Viscosity Function                                             log10(h) = A + B/T + CT + DT², T = temperature (K)
h = Dynamic Viscosity (mPas)  A, 1            -1.461           Yaws, 1995 [7]
Tmin  (279 K)                 B, K            507.43
Tmax (747 K)                  C, 1/K          0.0011256
                              D, 1/K²         -1.847E-6


Dielectric Constant           1               5.32             @ 298.2 K, CRC Hdb 97/98, p. 6-141
(Permittivity)                                5.316            @ 25 °C, Riddick et al. 1986 [5]
Relative Permittivity Function                                 e = A + BT + CT² + DT³, T = temperature (°C)
e = Permittivity (1)          A, 1            -
Tmin  ( °C)                   B, 1/K          -
Tmax ( °C)                    C, 1/K²         -
                              D, 1/K³         -
Dipole Momentum:              D              1.08              @ 10..70 °C, meas. in Benzene, D'Ans-Lax [4], p. 3-303
                                             1.14              meas. in Hexane, Beilstein E III 1, p. 100
                                             1.10              meas. in Benzene, Beilstein E III 1, p. 100
                                             1.16              estim. Hyperchem 5.02, MNDO method
                                             1.13              estim. Hyperchem 5.02, AM1 method


Surface Tension               mN/m           50.88             @ 20 °C, G. Körösi et al., J. Chem. Eng. Data 26 (1981)
                                                               p. 323
                                             50.0              H.J. Busscher et al., Coll. Surf. 9 (1984), p. 319-331
                                             50.8              F.M. Fowkes, Ind. Eng. Chem. 56 (1964) p. 48
                                             50.8              D.K.Owens et al., J. Appl. Polym. Sci. 13 (1969), p.1741
                                             50.8              G. Ström et al., J. Colloid Interf. Sci. 119 (1987), p. 352


Property                      Coeffic./Unit   Value            Notes/References


Surface Tension Function                                       SFT = A + BT + CT², T = temperature (°C)
SFT = Surface Tension (mN/m)  A, mN/m         53.48 ± 0.07     from regression, LB IV/16, 1961-98 [3], p. 144
Tmin  (0 °C)                  B, mN/m/K       -0.14154
Tmax (100 °C)                 C, mN/m/K²      4.9567E-5
Dispersion Force Contrib.     mN/m            47.4             H.J. Busscher et al, Coll. Surf. 9 (1984), p. 319-331
of Surface Tension @ 20 °C                    48.5 ± 9         F.M. Fowkes, Ind. Eng. Chem. 56 (1964) p. 48
                                              49.5 ± 1         D.K. Owens et al., J. Appl. Polym. Sci. 13 (1969), p.1741
                                              50.8             G. Ström et al., J. Colloid Interf. Sci. 119 (1987), p. 352
Polar Force Contrib.           mN/m           2.6              H.J. Busscher et al, Coll. Surf. 9 (1984), p. 319-331
of Surface Tension @ 20 °C                    2.3              F.M. Fowkes, Ind. Eng. Chem. 56 (1964) p. 48
                                              1.3              D.K. Owens et al., J. Appl. Polym. Sci. 13 (1969), p.1741
                                              0.0              G. Ström et al., J. Colloid Interf. Sci. 119 (1987), p. 352
Acid-Base (A-B) Contributions
total,                         mN/m           50.8             M.L. Gonzalez-Martin et al., Langmuir 13 (1997), p. 5991
of Surface Tension             LW, mN/m       50.8
                               A, mN/m        0.72
                               B, mN/m        0.00
Parachor                       1              215.0            eval. from meas. Surface Tension and Density,
                                                               CRC Hdb 97/98 #7506 [1]


Interfacial Tension vs. water  mN/m           35.86 ± 0.37     @ 20 °C, DataPhysics Instruments GmbH, 1998
                                              41.6             W. Fox: J. Am. Chem. Soc. 67 (1945) p. 700,
                                                               E.G. Carter, D.C. Jones, Trans. Faraday Soc. 30 (1934)
                                                               p. 1027
                                              48.50            @ 20 °C, W.D. Harkins, A. Feldmann, J. Am. Chem. Soc. 44 (1922)
                                                               p.2665 (2673)
Interfacial Tension vs. water Function                         IFT = A + BT, T = temperature (°C)
IFT = Interfacial Tension     A, mN/m         38.04 ± 0.37     DataPhysics Instruments GmbH, 1998
Tmin  (10 °C), Tmax (30 °C)   B, mN/m/K       -0.1085 ± 0.018  DataPhysics Instruments GmbH, 1998


Solubility in water           Mass-%          0.124            @ 30 °C, CRC Hdb 97/98, p. 8-87
Solubility of water           Mass-%          -
Henry' Law Constant (water)   mol/kg bar      2.3              @ 298.15 K, Moore, Geen, et al., 1995 [19]
                                              2.8              @ 298.15 K, Yaws and Yang, 1992 [20]
                             kPa m³/mol      0.032            @ 25 °C, CRC Hdb 97/98, p. 8-87 [1]
d(ln(k°H))/d(1/T)             K               5000             @ 298.15 K, Moore, Geen, et al., 1995 [19]
log P                                         2.30             meas. Pomona, 1987
                                              2.35             estim. LOGKOW, http://esc.syrres.com/~esc1/kowint.htm
                                              2.31             estim. Molecular Modeling Pro 3.0, group contrib.
                                              2.31             estim. CLOGP, http://www.daylight.com/daycgi/clogp
Hansen's 3D-Solubility Parameter
total, @ 25 °C                MPa^(1/2)       19.0             CRC Hdb SCS, 1997, p. 331 [17]
dispersion                    MPa^(1/2)       17.8             CRC Hdb SCS, 1997, p. 331 [17]
polar                         MPa^(1/2)       3.9              CRC Hdb SCS, 1997, p. 331 [17]
H-bonding                     MPa^(1/2)       5.5              CRC Hdb SCS, 1997, p. 331 [17]


Van der Waals Volume          cm³/mol         50.82            estim. Molecular Modeling Pro 3.0, MM2 geometry
                                              50.93            Daubert et al. 1989 [6]
Van der Waals Area            109 cm²/mol     6.832            estim. Molecular Modeling Pro 3.0, MM2 geometry
                                              6.430            Daubert et al. 1989 [6]



Structure:

Molecular Structure (theor. calc., Hyperchem 5.02, AM1 method)
content of matrix:
column 1: element abbreviation, column 2: bond length in Å, column 3: vary? Y=1/N=0, column 4: bond angle in °,
column 5: vary? Y=1/N=0, column 6: dihedral angle in °, column 6: vary? Y=1/N=0, column 7: bond with atom #,
column 8: bond angle with atom # in column 7 and 8, column 9: dihedral angle with atom # in column 7, 8, and 9


AM1 UHF PRECISE GNORM=0.03
Name: D:\MOPAC6.0\Diiodmethane.mop
Sum formula: CH2I2
C 00000.0000 0  00000.0000 0  00000.0000 0 0 0 0
H 00001.1077 1  00000.0000 0  00000.0000 0 1 0 0
H 00001.1077 1  00109.3146 1  00000.0000 0 1 2 0
I 00002.0418 1  00108.7105 1  00241.4761 1 1 2 3
I 00002.0417 1  00108.7161 1  00118.5339 1 1 2 3
0


Additional References:

[1] CRC Hdb 97/98
Lide, D. R. (Ed.): CRC Handbook of Chemistry and Physics 78th Edition, 1997-1998, CRC Press, Inc.,
Boca Raton, FL, 1997

[2] NIST Webbook, 1998
http://www.nist.gov

[3] LB, 1961-98
Landolt-Börnstein: Numerical Data and Functional Relationships in Science and Technology, New Series,
Springer-Verlag, Berlin, 1961-98

[4] D'Ans-Lax, 1970
D'Ans-Lax, Taschenbuch für Chemiker und Physiker, Dritter Band, 3rd ed., Springer-Verlag, Berlin, 1970

[5] Riddick et al., 1986
Riddick, J.A., Bunger, W.B., Sakano, Th.K.: Techniques of chemistry, Volume II, Organic Solvents,
4th ed., J. Wiley & Sons, N.Y.1986, p. 553

[6] Daubert et al., 1989
Daubert, T.E., Danner, R.P.: Physical and thermodynamical properties of pure chemicals,
data compilation, Hemisphere Publishing Corp. N.Y. 1989/Taylor & Francis, Washington D.C. 1989

[7] Yaws, 1995
Yaws, C. L: Handbook of Viscosity, Gulf Publishing; Houston 1995, Vol. 1-3

[8] Kudchadker and Kudchadker, 1976
Kudchadker, S.A.; Kudchadker, A.P., Erratum: Ideal gas thermodynamic properties of eight
bromo- and iodomethanes, J. Phys. Chem. Ref. Data, 1976, 5, p. 529-530.

[9] Furuyama, Golden, et al., 1968
Furuyama, S.; Golden, D.M.; Benson, S.W., The thermochemistry of the gas-phase equilibrium
2CH3I = CH4 + CH2I2. The heat of formation of CH2I2, J. Phys. Chem., 1968, 72, p. 4713-4715

[10] Carson, Laye, et al., 1993
Carson, A.S.; Laye, P.G.; Pedley, J.B.; Welsby, A.M., The enthalpies of formation iodomethane,
diiodomethane, triiodomethane, and tetraiodomethane by rotating combustion calorimetry,
J. Chem. Thermodyn., 1993, 25, p. 261-269

[11] Shehatta, 1993
Shehatta, I., Heat capacity at constant pressure of some halogen compounds,
Thermochim. Acta, 1993, 213, p. 1-10

[12] Kurbatov, 1948
Kurbatov, V.Ya., Heat capacity of liquids. 2. Heat capacity and the temperature dependence of
heat capacity from halogen derivatives of acylic hydrocarbons, Zh. Obshch. Kim.,
1948, 18, p. 372-389

[13] Carson, Laye, et al., 1994
Carson, A.S.; Laye, P.G.; Pedley, J.B.; Welsby, A.M.; Chickos, J.S.; Hosseini, S., The enthalpies
of formation of iodoethane, 1,2-diiodoethane, 1,3-diiodopropane, and 1,4-diiodobutane,
J. Chem. Thermodyn., 1994, 26, p. 1103-1109

[14] Tsai, Baer, et al., 1975
Tsai, B.P.; Baer, T.; Werner, A.S.; Lin, S.F., A photoelectron-photoion coincidence study of the
ionization and fragment appearance potentials of bromo- and iodomethanes, J. Phys. Chem., 1975, 79, p. 570

[15] Stull, 1947
Stull, D.R., Vapor Pressure of Pure Substances Organic Compounds, Ind. Eng. Chem., 1947, 39, p. 517-540.

[16] USEPA, 1982
USEPA, Air and steam stripping of toxic pollutants, Cincinnati, OH, USA, 1982.

[17] CRC Hdb SCS, 1997
Birdi, K.S.: CRC Handbook of Surface and Colloid Science, CRC Press, Boca Raton, FL, 1997, p. 328-332

[18] D'Ans-Lax, 1998
D'Ans-Lax, Taschenbuch für Chemiker und Physiker, Dritter Band, 4th ed., Springer-Verlag, Berlin, 1998

[19] Moore, Geen, et al., 1995
Moore, R.M.; Geen, C.E.; Tait, V.K., Determination of Henry's law constants for a suite of naturally
occuring halogenated methanes in seawater, Chemosphere, 1995, 30, p. 1183-1191

[20] Yaws and Yang, 1992
Yaws, C.L.; Yang, H.-C., Henry's law constant for compound in water in Thermodynamic and Physical
Property Data, C. L. Yaws, ed(s)., Gulf Publishing Company, Houston, TX, 1992, p. 181-206



(c) copyright DataPhysics Instruments GmbH 1998-2001

Last updated: 04.09.2001 T. Holz