Database Name - GMELIN - Gmelin Handbook of Inorganic Chemistry Description - The GMELIN File is a structure and factual database on inorganic and organometallic chemistry. Substance records contain the critically reviewed and evaluated data from the "GMELIN Handbook of Inorganic and Organometallic Chemistry" issued 1975 and before, covering the chemical literature for the period 1817 - 1970. Also included are selected data from a pool of the 112 most important journals of inorganic, physical, and organometallic chemistry and other journals of physics from 1970 to present. In addition to the substance identifying information, e.g., the structure diagram, GMELIN Registry Number, and CAS Registry Number, records contain numeric and nonnumeric data about chemical and physical properties, and preparations and reactions. This data is accompanied by a reference to the primary literature. The database is in English. Subjects Covered - Identification of Substance; Chemical Behavior, Reaction, Preparation; Electrical Properties; Electrochemical Data; Magnetic Properties; Mechanical Properties; Molecular Properties; Multicomponent System Data; Optical Properties; Solid State Data; Spectral Data; Thermodynamic Data; Quantum Chemical Calculations Sources - GMELIN Handbook of Inorganic and Organometallic Chemistry, main series and supplements; Scientific Publications from 1970 to present File data - 988,241 substance records (10/96); updated periodically automatic current-awareness searches (SDIs) are not available Language - ENGLISH User Aids - GMELIN Workshop Manual (available from the database representative); Building and Structure Searching on STN; online Helps (HELP DIRECTORY lists all help messages available); STNGUIDE; NUMERIGUIDE Producer - Gmelin Institut Copyright Holder Varrentrappstr.40-42 W-6000 Frankfurt/Main 90 F.R. Germany STNmail: GMELINK Phone: (+49) 69/7917-583 (+49) 69/7917-584 Telefax: (+49) 69/7917-338 Supplier - Gmelin Institute Varrentrappstr. 40-42 W-6000 Frankfurt/Main 90 F. R. Germany STNmail: GMELINK Phone: (+49) 69/7917-583 (+49) 69/7917-584 Telefax: (+49) 69/7917-338 REPR Springer-Verlag New York Inc. Electronic Information Services 175 Fifth Avenue New York, NY 10010, U.S.A. STNmail: 1589C Phone: (212) 460-1622 Telex domestic: 12-5994 Telex internat.: 232-235 Search Fields: There are no fields that allow left truncation in this file. | | | | SEARCH FIELD NAME |DFLT | SEARCH | SEARCH | DISPLAY |UNIT | CODE | EXAMPLE | CODES =============================+=====+==========+===============+============== SUBSTANCE IDENTIFYING | | | | INFORMATION | | | | Basic Index (contains |none |None |S CU20 AND |GRN, CN, CT, single words from | |or /BI |THERMOELECTRIC |CTM, MF, RN GRN, CN, CNS, CT, | | |S RHENOCENE | CTM, MF, RN) | | |S 50-00-0 | | | |S 129948 | | | |S METASTABLE | | | |PHASE# | Atom Count (1,2) |none |/ATC |S 3.5520 |Not displayed | |Symbol, | | | |M,X | | Element Count |none |/ELC |S 4/ELC |Not Displayed (total) (1,2) | | | | Element Count Multicomponent |none |/ELC.SUB |S 3/ELC.SUB |Not Displayed Systems (1,2) | | | | Element Symbol (1) |none |/ELS |S C/ELS AND |Not Displayed | | |F/ELS | Element Symbol Multicomponent|none |/ELS.MCF |S OS/ELS.MCF |Not Displayed Systems (1) | | | | Family Name |none |/FN |S ALLOY/FN |FN Field Availability |none |/FA |S ACEN/FA |FA Formula Weight (2) |none |/FW |S 3/FW |FW Gmelin Registry Number (2) |none |/GRN |S 145-165/GRN |GRN GRN of Revised Substance (2) |none |/REV.GRN |S 2510/REV.GRN |REV GRN of Revised Substance |none |/REV.MGRN |S 117/REV.MGRN |REV Forming a Mixture (2) | | | | Ligand Linearized Structure |none |/LIGLSF |S "FE2((8)D)"/L|LIGLSF Formula | | |IGLSF (4) | Ligand Molecular Formula |none |/LIGMF |S LQ/LIGMF NOT |LIGMF | | |D/LIGMF | Linearized Structure Formula |none |/LSF |S Y3AL5O12/LSF |LSF | | |S "CA#S#O#C"/LS| | | |F (4) | Modification |none |/MOD |S ARAGONITE/MOD|MOD Molecular Formula |none |/MF |S CUTE/MF |MF Molecular Weight (2) |none |/MW |S 3/MW |FW Note |none |/NTE |S TAUTOMER/NTE |NTE Number of Components (2,5) |none |/NC |S ALLOY/FN AND |Not Displayed | | |NC=6 | Number of Fragments (2,5) |none |/NFRAG |S 6/NFRAG AND |Not Displayed | | |H2O/CMF | Number of Structures (2,6) |none |/NSTR |S 4/NSTR |Not Displayed Periodic Group (1,2) |none |/PG |S B6/PG AND |Not Displayed | | |A6/PG | Property Hierarchy |none |/PH |S MAGNETOSTRICT|CT | | |ION/PH | Related Structure |none |/RSTR |S 260442/RSTR |RSTR Revision of Structure or |none |/FA |S REV/FA |REV Formula (3) | | | | Substance Physical State |none |/SSTA |S LIQUID/SSTA |SSTA BIBLIOGRAPHIC DATA | | | | Handbook Data for | |/.KW|S HANDBOOK/DV.K| Properties:Keyword (7) | | |W | CHEMICAL DATA | | | | Controlled Term |none |/CT |S ECOLOGICAL |CTGEN | | |DATA?/CT | Decomposition Point (2) |Cel |/DP |S DP>2000 |DP Solvent |none |/DP.SOL |S WATER/DP.SOL |DP Flash Point (2) |Cel |/FP |S 346/FP AND |FP | | |P/MF | | | |S C6H18B3I6P3/M| | | |F AND FP/FA | Reaction (3) |none |/FA |S REA/FA |REA Byproduct |none |/REA.BPRO |S ACETIC ACID/R|REA | | |EA.BPRO | GRN of Catalyst (2) |none |/REA.CAT |S 485/REA.CAT |REA GRN of Intermediate (2) |none |/REA.INT |S 1378/REA.INT |REA GRN of Product (2) |none |/REA.PRO |S 1949/REA.PRO |REA GRN of Reactant (2) |none |/REA.SM |S 12219/REA.SM |REA Keyword |none |/REA.KW |S SURFACE |REA | | |REACTION/REA.KW| Reagent |none |/REA.RGT |S CLSO2PH/REA.R|REA | | |GT | Solvent |none |/REA.SOL |S TOLUENE/REA.S|REA | | |OL | Special Conditions |none |/REA.CON |S HIGH PRESSU?/|REA | | |REA.CON | Yield (2,8) |% |/REA.YD |S "20"/REA.YD |REA Preparation (3) |none |/FA |S PRE/FA |PRE Byproduct (4) |none |/PRE.BPRO |S "H(1+)"/PRE.B|PRE | | |PRO | GRN of Catalyst (2) |none |/PRE.CAT |S 139123/PRE.CA|PRE | | |T | GRN of Intermediate (2) |none |/PRE.INT |S 11099/PRE.INT|PRE GRN of Product (2) |none |/PRE.PRO |S 11099/PRE.PRO|PRE GRN of Reactant (2) |none |/PRE.SM |S 59676/PRE.SM |PRE Keyword |none |/PRE.KW |S INDUSTRIAL SY|PRE | | |NTHESIS?/PRE.KW| Reagent |none |/PRE.RGT |S LICL/PRE.RGT |PRE Solvent |none |/PRE.SOL |S WATER/PRE.SOL|PRE Special Conditions |none |/PRE.CON |S ELECTROLYSIS/|PRE | | |PRE.CON | Yield (2,8) |% |/PRE.YD |S "86"/PRE.YD |PRE ELECTROCHEMICAL DATA | | | | Controlled Term |none |/CT |S BEHAVIOR AS |CTELEC, | | | |CTELYS, CTTRAN | | |ELECTRODE/CT | | | |S ELECTROLYSIS/| | | |CT | | | |S TRANSFERENCE | | | |NUMBER/CT | Electrochemical Cell |none |/ECELL |S AMALGAM?/ECEL|ECELL | | |L | Description | | | | Electrochemical Cell |V |/ECPOT |S ECPOT<0 |ECPOT Potential (2) | | | | Temperature (2) |Cel |/ECPOT.T |S ECPOT.T<30 |ECPOT Electrochemical |none |/FA |S EREA/FA |EREA Reaction (3) | | | | Description of Electrode |none |/EREA.DES |S GLASS/EREA.DE|EREA | | |S | GRN of Product (2) |none |/EREA.PRO |S 1574/EREA.PRO|EREA GRN of Reactant (2) |none |/EREA.SM |S 142079/EREA.S|EREA | | |M | Keyword |none |/EREA.KW |S POTENTIAL?/ER|EREA | | |EA.KW | Kind of Potential |none |/EREA.TYP |S ANODIC/EREA.T|EREA | | |YP | Method |none |/EREA.MET |S COULOMETRY/ER|EREA | | |EA.MET | Number of Transmitted |- |/EREA.NE |S 2/EREA.NE |EREA Electrons (2) | | | | pH (2) |- |/EREA.PH |S 1/EREA.PH |EREA Potential (2) |V |/EREA.POT |S 4.05/EREA.POT|EREA Solvent |none |/EREA.SOL |S NITROMETHANE/|EREA | | |EREA.SOL | Supporting Electrolyte |none |/EREA.NTE |S ACIDIC |EREA | | |MEDIUM/EREA.NTE| Temperature (2) |Cel |/EREA.T |S 25/EREA.T |EREA Stoichiometric Factor of |- |/EREA.SMSF|S 4/EREA.SMSF |EREA Coreactant (2) | | | | Stoichiometric Factor of |- |/EREA.PROS|S 4/EREA.PROSF |EREA | |F | | Product (2) | | | | Stoichiometric Factor of |- |/EREA.SF |S 2/EREA.SF |EREA Title Compound (2) | | | | Electrolysis Decomposition |V |/ELYPOT |S ELYPOT>2 |ELYPOT Potential (2) | | | | Electrolytic Conductivity (2)|S*l/(|/ELYC |S 136/ELYC |ELYC |cm*mo| | | |l) | | | Solvent |none |/ELYC.SOL |S NITROMETHANE/|ELYC | | |ELYC.SOL | Temperature (2) |Cel |/ELYC.T |S 25/ELYC.T |ELYC Equivalent Electrolytic |S*cm*|/EQCOND |S 0.58E2/EQCOND|EQCOND Conductivity (2) |*2/va| | | |l | | | Ionic Mobility (2,5) |m**2/|/ION |S "PB(2+)"/MF A|ION | | |ND ION/FA | |(V*s)| | S 0.229E-3/ION| Temperature (2) |Cel |/ION.T |S 50/ION.T |ION Overvoltage (2) |V |/OV |S 3.759/OV |OV Electrode Material (GRN) (2) |none |/OV.GRN |S 16236/OV.GRN |OV MULTICOMPONENT SYSTEM DATA | | | | Azeotrope (2) |- |/AZE |S 133009/AZE |AZE Components Forming System (2)|- |/CFS |S 3/CFS |CFS Controlled Term |none |/CTM |S METASTABLE |CTM | | |PHASES/CTM | Diffusion Coefficient of |cm**2|/DIF |S 0.38E-4/DIF |DIF Title Compound (2) |/s | | | Other Phase |none |/DIF.PHAS |S ACETONITRILE/|DIF | | |DIF.PHAS | Temperature (2) |Cel |/DIF.T |S 25/DIF.T |DIF Diffusion in Title |none |/FA |S IDIF/FA |IDIF Compound (3) | | | | Phase |none |/IDIF.PHAS|S O2SI/MF AND |IDIF | | |HG/IDIF.PHAS | Distribution Coefficient (2) |- |/DISTR |S 1.7/DISTR |DISTR Temperature (2) |Cel |/DISTR.T |S DISTR.T>200K |DISTR Eutectic Temperature (2) |Cel |/EUT |S 535/EUT |EUT Peritectic Temperature (2) |Cel |/PET |S CL3EU/CMF |PET | | |AND PET/FA | | | |S 250/PET | | | |AND CL>=3 | Solubility (3) |none |/FA |S SLB/FA |SLB Solvent |none |/SLB.SOL |S ALCOHOL/SLB.S|SLB | | |OL | Temperature (2) |Cel |/SLB.T |S 195.15K/SLB.T|SLB Solubility Product (3) |none |/FA |S SLBP/FA |SLBP Temperature (2) |Cel |/SLBP.T |S SLBP.T>100 |SLBP Sorption of Title |none |/FA |S SPOF/FA |SPOF Compound (3) | | | | Adsorbent |none |/SPOF.PHAS|S THO2/SPOF.PHA|SPOF | | |S | Keyword |none |/SPOF.KW |S EQUATION/SPOF|SPOF | | |.KW | Sorption to Title |none |/FA |S SPTO/FA |SPTO Compound (3) | | | | Adsorbate |none |/SPTO.PHAS|S HEXAFLUORO?/S|SPTO | | |PTO.PHAS | Surface Tension (2) |erg/c|/ST |S 29/ST |ST |m**2 | | | Temperature (2) |Cel |/ST.T |S FLUORINE AND |ST | | |ST.T<80K | INFORMATION ON CONDENSED | | | | PHASES | | | | Controlled Term |none |/CT |S CU2MNSN/MF |CTCRY | | |AND SUPERLATTIC| | | |E/CT | Crystal Lattice Parameter (2)|Ang |/CLP |S 0.073/CLP |CLP Angle (2) |Deg |/CLP.ANG |S 0.9062E2/CLP.|CLP | | |ANG | Keyword |none |/CLP.KW |S ATOMIC POSITI|CLP | | |ONS?/CLP.KW | Method |none |/CLP.MET |S NEUTRON DIFFR|CLP | | |ACTION/CLP.MET | Number of Formula Units (2) |- |/CLP.NFU |S 5/CLP.NFU |CLP Temperature (2) |Cel |/CLP.T |S -265/CLP.T |CLP Crystal Property Description |none |/CPD |S GREY/CPD |CPD Crystal Space Group (2) |- |/CSG |S 62/CSG |CSG Crystal System |none |/CSYS |S RHOMBIC/CSYS |CSYS Bravais |none |/CSYS.BRA |S FACE-CENTERED|CSYS | | | CUBIC/CSYS.BRA| Crystal Type |none |/CTYP |S HGSE/MF AND |CTYP | | |CSCL/CTYP | ELECTRICAL DATA | | | | Controlled Term |none |/CT |S BI/ELS AND |CTELE | | |NB/ELS AND | | | |ANTIFERROELECTR| | | |IC?/CT | Dielectric Constant (2) |- |/DIC |S CR2K2O7/CMF |DIC | | |AND DIC/FA | | | |S 6/DIC | Frequency (2) |Hz |/DIC.FREQ |S QUARTZ/CN |DIC | | |AND DIC.FREQ<1E| | | |5 | Pressure (2) |Torr |/DIC.P |S 90583 | Magnetic Moment (2) |A*cm*|/MM |S 1E-181E5 |STRE |*2 | | | Temperature (2) |Cel |/STRE.T |S 25/STRE.T |STRE Type |none |/STRE.TYP |S YIELD POINT/S|STRE | | |TRE.TYP | MOLECULAR PROPERTIES | | | | Conformation (3) |none |/FA |S CTCFM/FA |CTCFM Controlled Term |none |/CT |S ELECTRONIC |CTEST, CTMOL | | |ENERGY LEVELS/C| | | |T | | | |S ANHARMONICITY| | | |CONSTANTS/CT | Dipole Moment (2) |D |/DM |S H2O/MF AND DM|DM | | |/FA | | | |S DM<2.994 | Internuclear Distances and |none |/FA |S GEO/FA AND |GEO Angles (3) | | |CLO2/MF | Method (2) |none |/GEO.MET |S NEUTRON DIFFR|GEO | | |ACTION/GEO.MET | Ionization Potential (2) |eV |/IP |S BI CS SB2 SN/|IP | | |MF AND IP/FA | | | |S 4/IP | Keyword |none |/IP.KW |S FORMATION OF |IP | | |IONS/IP.KW | Method of Ionization |none |/IP.MET |S PHOTOIONIZATI|IP | | |ON/IP.MET | Type of Ionization |none |/IP.TYP |S ADIABATIC/IP.|IP | | |TYP | Molecular Point Group (9) |none |/CPG |S XEF4/LSF |CPG | | |AND CPG/FA | | | |S C2/CPG | Molecular Rotation |none |/FA |S MRC/FA |MRC Constant(3) | | | | CA (2) |Hz |/MRC.CA |S MRC.CA<1E10 |MRC CB (2) |Hz |/MRC.CB |S MRC.CB<1E11 |MRC CC (2) |Hz |/MRC.CC |S MRC.CC<1E10 |MRC Polarizability (2) |ml |/POL |S C O/MF AND |POL | | |POL/FA | | | |S 2.6055E+16/PO| | | |L | OPTICAL DATA | | | | Controlled Term |none |/CT |S CIRCULAR |CTOPT | | |DICHROI?/CT | Refractive Index (2) |- |/RI |S 2/RI |RI Keyword |none |/RI.KW |S BIREFRINGENCE|RI | | |?/RI.KW | Temperature (2) |Cel |/RI.T |S 25/RI.T |RI Wavelength (2) |nm |/RI.W |S 2001E5 |GSUB (2) | | | | Gibbs Energy of Vaporization |J/mol|/GVAP |S 1020015 |SPHPT Transition (2) | | | | Sublimation Point (2) |Cel |/SP |S 100/SP |SP Pressure (2) |Torr |/SP.P |S SP.P<1E-4 |SP Solvent |none |/SP.SOL |S ACETIC |SP | | |ACID/SP.SOL | Triple Point (2) |Cel |/TP |S TP/FA AND |TP | | |SE/MF | | | |S 32.5/TP | Phase |none |/TP.PHAS |S GASEOUS/TP.PH|TP | | |AS | Triple Point Pressure (2) |Torr |/TPP |S TPP>1E4 |TPP Vapor Pressure (2) |Torr |/VP |S C7F15P3/MF |VP | | |AND VP/FA | | | |S 17/VP | Keyword |none |/VP.KW |S DIAGRAM/VP.KW|VP Temperature |Cel |/VP.T |S 25/VP.T AND |VP | | |C7F15P3/MF | SPECTRAL DATA | | | | Controlled Term |none |/CT |S MASS |CTMS, CTSPE | | |SPECTRUM/CT | | | |S AUGER | | | |SPECTRUM/CT | ESR Spectrum (3) |none |/FA |S ESRS/FA |ESRS Coupling nuclei |none |/ESRS.HCC |S 97 MO/ESRS.HC|ESRS | | |C | Keyword |none |/ESRS.KW |S G-FACTORS/ESR|ESRS | | |S.KW | Solvent |none |/ESRS.SOL |S METHANOL/ESRS|ESRS | | |.SOL | Temperature (2) |Cel |/ESRS.T |S -269--253/ESR|ESRS | | |S.T | IR Spectrum (3) |none |/FA |S IRS/FA |IRS Keyword |none |/IRS.KW |S BANDS?/IRS.KW|IRS Solvent |none |/IRS.SOL |S METHYLENE DIC|IRS | | |HLORIDE/IRS.SOL| Spectral Range (2) |cm**-|/IRS.W |S 1968-2023/IRS|IRS |1 | |.W | Temperature (2) |Cel |/IRS.T |S 300K/IRS.T |IRS Moessbauer Spectrum (3) |none |/FA |S MOS/FA |MOS Keyword |none |/MOS.KW |S QUADRUPOLE SP|MOS | | |LITTING/MOS.KW | Nuclei |none |/MOS.NUC |S 99 RU/MOS.NUC|MOS NMR Spectrum (3) |none |/FA |S NMRS/FA |NMRS Keyword |none |/NMRS.KW |S LINEWIDTH?/NM|NMRS | | |RS.KW | Nuclei |none |/NMRS.NUC |S 95 MO/NMRS.NU|NMRS | | |C | Solvent |none |/NMRS.SOL |S METHYLENE DIC|NMRS | | |HLORIDE/NMRS.SO| | | |L | Spin-spin Coupling Atom |none |/NMRS.SSC |S 31 P/NMRS.SSC|NMRS Temperature (2) |Cel |/NMRS.T |S K/MF AND |NMRS | | |NMRS.T<10K | NQR Spectrum (3) |none |/FA |S NQRS/FA |NQRS Keyword |none |/NQRS.KW |S QUADRUPOLE |NQRS | | |SPLITTING/NQRS.| | | |KW | Nuclei |none |/NQRS.NUC |S 37 CL/NQRS.NU|NQRS | | |C | UV and VIS Spectrum (3) |none |/UVS |S UVS/FA |UVS Keyword |none |/UVS.KW |S SPECTRUM DESC|UVS | | |RIBED/UVS.KW | Solvent |none |/UVS.SOL |S WATER/UVS.SOL|UVS Spectral Range (2) |nm |/UVS.W |S 566-627/UVS.W|UVS THERMAL PROPERTIES | | | | Thermal Conductivity (2) |Cal/(|/TCND |S 20001000 |TCND Thermal Expansion (2) |1/K |/TEC |S TEC/FA |TEC | | |S 5/TEC | Keyword |none |/TEC.KW |S CUBIC?/TEC.KW|TEC Temperature (2) |Cel |/TEC.T |S CAF2/MF AND |TEC | | |TEC.T>200 | THERMODYNAMIC PROPERTIES | | | | Acentric Factor (2) |1 |/ACEN |S .16/ACEN |ACEN Controlled Term |none |/CT |S EQUATION OF |CTEQST | | |STATE/CT | Enthalpy of Formation (2) |J/mol|/HFOR |S CL2MG/MF AND |HFOR | | |HFOR/FA | | | |S 293/HFOR | Keyword |none |/HFOR.KW |S DIAGRAM/HFOR.|HFOR | | |KW | Pressure (2) |Torr |/HFOR.P |S 760/HFOR.P |HFOR Temperature (2) |Cel |/HFOR.T |S HFOR.T>1000K |HFOR Entropy of Formation (2) |J/(mo|/SFOR |S O2TI AND SFOR|SFOR | | |/FA | |l*K) | |S 33.9/SFOR | Keyword |none |/SFOR.KW |S EQUATION/SFOR|SFOR | | |.KW | Pressure (2) |Torr |/SFOR.P |S 760/SFOR.P |SFOR Temperature (2) |Cel |/SFOR.T |S SFOR.T>1000K |SFOR Gibbs Energy of Formation (2)|J/mol|/GFOR |S GFOR=1E6+-2E5|GFOR Keyword |none |/GFOR.KW |S POINT |GFOR | | |TABLE/GFOR.KW | Pressure (2) |Torr |/GFOR.P |S 760/GFOR.P |GFOR Temperature (2) |Cel |/GFOR.T |S 25/GFOR.T |GFOR Heat Capacity at Constant |J/(mo|/CP |S 6E4100 |CV Temperature (2) |Cel |/CV.T |S CV.T=<25 |CV Specific Enthalpy of |J/g |/SPHFOR |S SPHFOR>0 |HFOR Formation (2) | | | | Keyword |none |/SPHFOR.KW|S DIAGRAM/SPHFO|HFOR | | |R.KW | Pressure (2) |Torr |/SPHFOR.P |S SPHFOR.P=760 |HFOR Temperature (2) |Cel |/SPHFOR.T |S SPHFOR.T=15 |HFOR Specific Heat Capacity at |J/(g*|/SPCP |S SPCP>3 |CP Constant Pressure (2) |K) | | | Keyword |none |/SPCP.KW |S DIAGRAM/SPCP.|CP | | |KW | Pressure (2) |Torr |/SPCP.P |S SPCP.P>10 |CP Temperature (2) |Cel |/SPCP.T |S SPCP.T=500+-1|CP | | |0CEL | Specific Heat Capacity at |J/(g*|/SPCV |S SPCV>0.17 |CV Constant Volume (2) |K) | | | Keyword |none |/SPCV.KW |S EQUATION/SPCV|CV | | |.KW | Pressure (2) |Torr |/SPCV.P |S SPCV.P>=760TO|CV | | |RR | Temperature (2) |Cel |/SPCV.T |S SPCV.T>4500 |CV TRANSPORT PHENOMENA | | | | Dynamic Viscosity (2) |P |/DV |S 40200 | Kinematic Viscosity (2) |St |/KV |S HNAO/CMF AND |KV | | |KV/FA | | | |S KV>1.7 | Keyword |none |/KV.KW |S NON NEWTONIAN|KV | | |?/KV.KW | Temperature (2) |Cel |/KV.T |S 25/KV.T AND |KV | | |HNAO/CMF | QUANTUM CHEMICAL CALCULATIONS| | | | Quantum Chemical |none |/FA |S QCC/FA |QCC Calculations (3) | | | | Method |none |/QCC.MET |S EMPIRICAL |QCC | | |METHODS/QCC.MET| Type |none |/QCC.TYP |S CORIOLIS |QCC | | |COUPLING/QCC.TY| | | |P | (1) Derived from the molecular fomula. (2) Numeric search field that may be searched with numeric operators or ranges. For fields that have units, the units may be changed to any valid unit of the unit system by using SET UNITS. (3) May only be searched in the /FA field. (4) If the formula includes Messenger reserved characters such as { }, ( ), [ ], < >, /, or #, they must be masked. (5) Derived from the linearized structure formula. (6) Derived from the structure. (7) Bibliographic data presently available are recorded in the propery fields. Each property field displays references. When the reference is a Handbook reference, the flag H - Handbook Data displays in the Footnote(s). If the references are not from the Handbook, no flag is displayed. Currently, Handbook is the only searchable bibliographic term. (8) Value must be enclosed in quotes ("). (9) The Molecular Point Group (/CPG) presently has the property name Crystal Point Group. | STRUCTURE SEARCH FIELD |STRUCTURE SEARCH EXAMPLES ==========================================+========================= L-numbers of structures built using the |SEARCH L1 FAM SAM STRUCTURE command or uploaded from STN |SEA L1 AND L2 SSS FUL Express (Boolean logic allowed between the| L-numbers) | L-numbers of screen sets created using the|S L3 OR L4 SSS SAM SCREEN command (Boolean logic allowed | between the L-numbers) | L-number of a structure built using the |S L1 AND L2 NOT L3 STRUCTURE command or uploaded from STN | Express combined with L-numbers of screen | sets created using the SCREEN command | (Boolean logic allowed between the | L-numbers) | The L-number answer set from a structure search may be combined with dictionary or factual terms, e.g., S L3 AND POL/FA. | | | STRUCTURE | DEFINITION |SEARCH| SEARCH SEARCH TYPE | | CODE | EXAMPLES ============+=======================+======+=================== Substructure|Search for substances |SSS |SEARCH L1 SSS FUL (default) |that match the query. | |S L2 OR L3 SSS SAM |Substitution is allowed| |S L7 SSS RAN |at all open positions. | | |Additional components | | |may be retrieved. | | Closed |Search for substances |CSS |SEARCH L1 CSS FUL Substructure|that match the query | |S L2 OR L3 CSS |exactly. Substitution | |S L4 NOT L5 CSS RAN |is allowed at positions| | |opened by CONNECT. | | |Additional components | | |may be retrieved. | | Family |Search for substances |FAM |S L6 FAM SAM |that match the query | | |exactly. Additional | | |components may be | | |retrieved. | | Exact |Search for substances |EXA |SEA L5 EXA FUL |that match the query | | |exactly. | | | | | STRUCTURE | DEFINITION |SEARCH | SEARCH SEARCH SCOPE | | CODE | EXAMPLES =============+=========================+=======+=================== Sample |Search a fixed 10% of the|SAM |SEARCH L3 EXA SAM (default) |file. | |S L6 NOT L7 SSS SAM Full |Search 100% of the file. |FUL |S L5 OR L8 SSS FUL Range |Search a user specified |RAN |S L4 RAN=(72810,) |portion of the file. | |S L3 FAM RAN=(77541 | | |,80001) Subset Sample|Search a fixed sample of |SUB SAM|S L7 CSS SUB=L5 SAM |an answer set created by | | |a search in GMELIN. | | Subset Range |Search a user-specified |SUB RAN|S L3 SUB=L2 RAN=(, |portion of an answer set | |27505) |created by a search in | | |GMELIN. | | Subset Full |Search 100% of an answer |SUB FUL|S L8 SUB=L6 FAM FUL |set created by a search | | |in GMELIN. | | Display Fields: Any combination of display fields and formats may be used to display or print answer. Multiple codes must be separated by commas or spaces. The fields are displayed or printed in the order requested. The default format in the GMELIN database is the dynamic display format QRD (Query Related Data) providing information on identification of substance (IDE) plus those display fields in which the search term appears (HIT). Hit-term highlighting is available for the IDE format and for any field included in this format. Highlighting must be ON during SEARCH in order to use the HIT, OCC and QRD formats. All display field codes may be used as valid formats in the DISPLAY and PRINT commands. | | FORMAT | CONTENT | EXAMPLES ========+====================================+=============== |CONTROL TERM FORMATS | CT|Control Term to |D CT CTCFM |Control Term to Conformation |D CTCFM CTCRY |Control Term to Crystal Phase |D CTCRY CTELE |Control Term to Electric Properties |D CTELE CTELEC |Control Term to Behavior as |D CTELEC |Electrode | CTELYS |Control Term to Electrolysis |D CTELYS CTEQST |Control Term to Equation of State |D CTEQST CTEST |Control Term to Electronic Energy |D CTEST |Levels | CTGALV |Control Term to Galvanomagnetic |D CTGALV |Effects | CTGEN |Control Term to General Information |D CTGEN |and Chemical Behavior | CTM |Control Term to Multicomponent |D CTM |Systems | CTMAG |Control Term to Magnetic Effects |D CTMAG CTMEC |Control Term to Mechanical |D CTMEC |Properties | CTMOL |Control Term to Information about |D CTMOL |Molecules | CTMS |Control Term to Mass Spectra |D CTMS CTMVOL |Control Term to Molar Volume |D CTMVOL CTOPT |Control Term to Optical Effects |D CTOPT CTSPE |Control Term to Spectra |D CTSPE CTSSTA |Control Term to State of |D CTSSTA |Aggregation | CTTRAN |Control Term to Transference Number |D CTTRAN |SUBSTANCE IDENTIFICATION FORMATS | CMF |Component Molecular Formula |D CMF CN |Chemical Name |D CN FA |Field Availability |D 1-4 FA FN |Family Name |D FN FW |Formula Weight |D FW GRN |GMELIN Registry Number |D L5 1-5 GRN LIGLSF |Ligand Linearized Structure Formula |D LIGLSF LIGMF |Ligand Molecular Formula |D L5 2 LIGMF LSF |Linearized Structure Formula |D L4 1-5 LSF MF |Molecular Formula |D 3-6 MF MOD |Modification |D MOD NTE |Note |D NTE REV |Revision of Structure |D REV RN |CAS Registry Number |D RN RSTR |Related Structure |D RSTR SSTA |Substance Physical State |D SSTA STR |Structure Image |D STR |PROPERTY FORMATS | |First 20 values of a property |D |(molar unit) | ACEN |Acentric Factor |D ACEN BP |Boiling Point |D BP CFS |Components Forming System |D CFS CLP |Crystal Lattice Parameter |D CLP CP |Heat Capacity at Constant Pressure |D CP CPD |Crystal Property Description |D CPD CPG |Molecular Point Group |D CPG CRD |Critical Density |D CRD CRP |Critical Pressure |D CRP CRT |Critical Temperature |D CRT CRV |Critical Volume |D CRV CSG |Crystal Space Group |D CSG CSYS |Crystal System |D CSYS CTP |Crystal Transition Point |D CTP CTYP |Crystal Type |D CTYP CUT |Curie Temperature |D CUT CV |Heat Capacity at Constant Volume |D CV CWT |Curie-Weiss Temperature |D CWT DEN |Density |D DEN DIC |Dielectric Constant |D DIC DIF |Diffusion |D DIF DISTR |Distribution |D DISTR DM |Dipole Moment |D DM DP |Decomposition Point |D DP DV |Dynamic Viscosity |D DV ECELL |Electrochemical Cell |D ECELL ECND |Electric Conductivity |D ECND ECPOT |Electrochemical Cell Potential |D ECPOT ELYC |Electrolytic Conductivity |D ELYC ELYPOT |Electrolysis Decomposition |D ELYPOT |Potential | EQCOND |Equivalent Electrolytic |D EQCOND |Conductivity | EREA |Electrochemical Reaction |D EREA EUT |Eutectic Temperature |D EUT FP |Flash Point |D FP GEO |Internuclear Distances and Angles |D GEO GFOR |Gibbs Enthalpy of Formation |D GFOR GFUS |Gibbs Energy of Fusion |D GFUS GPT |Gibbs Energy of Phase Transition |D GPT GSUB |Gibbs Energy of Sublimation |D GSUB GVAP |Gibbs Energy of Vaporization |D GVAP HFOR |Enthalpy of Formation |D HFOR HFUS |Enthalpy of Fusion |D HFUS HPT |Enthalpy of Phase Transition |D HPT HRD |Hardness |D HRD HSUB |Enthalpy of Sublimation |D HSUB HVAP |Enthalpy of Vaporization |D HVAP IDIF |Diffusion in Title Compound |D IDIF ION |Ionic Mobility |D ION IP |Ionization Potential |D IP KV |Kinematic Viscosity |D KV MM |Magnetic Moment |D MM MP |Melting Point |D MP MRC |Molecular Rotation |D MRC MSUS |Magnetic Susceptibility |D MSUS MVOL |Molar Volume |D MVOL NET |Neel Temperature |D NET PET |Peritectic Temperature |D PET POL |Polarizability |D POL PRE |Preparation |D PRE QCC |Quantum Chemical Calculation |D QCC REA |Reaction Information |D REA RI |Refractive Index |D RI SCND |Superconductivity |D SCND SFOR |Entropy of Formation |D SFOR SFUS |Entropy of Fusion |D SFUS SLB |Solubility |D SLB SLBP |Solubility Product |D SLBP SP |Sublimation Point |D SP SPOF |Sorption of Title Compound |D SPOF SPT |Entropy of Phase Transition |D SPT SPTO |Sorption to Title Compound |D SPTO SSUB |Entropy of Sublimation |D SSUB ST |Surface Tension |D ST STRE |Strength |D STRE SVAP |Entropy of Vaporization |D SVAP TP |Triple Point Phase |D TP TPP |Triple Point Pressure |D TPP VP |Vapor Pressure |D VP F |All values of a property |D F |(molar unit) | SP|First 20 values of a property |D |(mass unit) | FSP > | | CO|Several properties belonging |D COM M |together | BPCOM |BP, GVAP, HVAP, SVAP |D BPCOM 1-3 CLPCOM |CLP, CSG, CSYS, CTYP |D CLPCOM CRPCOM |CRD, CRP, CRT, CRV |D L5 1-4 CRPCOM CTPCOM |CTP, GPT, HPT, SPT |D 5 CTPCOM MPCOM |MP, GFUS, HFUS, SFUS |D L7 1-2 MPCOM MSUSCOM |MSUS, CTMAG, CUT, CWT, MM, NET |D MSUSCOM 1-7 MULTCOM |CTM, EUT, PET |D MULTCOM SLBCOM |SLB, SLBP |D SLBCOM SPCOM |SP, GSUB, HSUB, SSUB |D SPCOM TPCOM |TP, TPP |D TPCOM |TABULAR FORMATS | IDETAB |Table containing GRN, LSF, and CN |D IDETAB |for a single answer or for |D IDETAB 1-12 |several records in a single table | RNTAB |Table containing GRNs and RNs for |D RNTAB |a single answer or several |D 2,10 RNTAB |records in a single table | TA|First 20 values of a property, |D DENTAB B |several records in a single table | |(molar unit) | SP|First 20 values of a property, |D DENTAB TAB |several records in a single | |table (mass unit) | ALL |IDE, CHE, ECH, MCS, PHY, QCC |D ALL IDE |Identification of Substance |D L1 IDE |(GRN, RN, MF, CMF, LIGLSF, LIGMF, | |CN, FN, FW, LSF, SSTA, MOD, REV, | |RSTR, NTE, STR) | CHE |Chemical Behavior |D CHE L7 1-3 |(CTGEN, FP, REA, PRE, DP) | ECH |Electrochemistry |D ECH L1 1-4 |(EREA, ECELL, OV, ELYC, CTTRAN, | |ELYPOT, ION, ECPOT, CTELEC, | |EQCOND, CTELYS) | MCS |Properties of Multicomponent |D MCS L3 1-7 |Systems | |(AZE, CTM, DIF, DISTR, EUT, PET, | |CFS, IDIF, SLB, SLBP, SPOF, SPTO, | |ST) | PHY |Structure and Physical Properties |D PHY L3 1-2 |(CRY, ELE, MAG, MEC, MOL, OPT, | |PHT, SAG, SPE,THA, THE, TRA) | MOL |Molecular Properties |D MOL L3 1-6 |(CPG, CTCFM, CTEST, CTMOL, DM, | |GEO, IP, MRC, POL) | PHT |Information on Phase Transition |D PHT L2 1-2 |(BP, CRD, CRP, CRT, CRV, CTP, |D BP L3 1-10 |GFUS, GPT, GSUB, GVAP, HFUS, | |HPT, SPHPT, HSUB, HVAP, MP, | |SFUS, SP, SPT, CTSSTA, SSUB, | |SVAP, TP, TPP, VP) | CRY |Information about Condensed |D CRY L3 1-7 |Phases | |(CLP, CPD, CSG, CSYS, CTCRY, | |CTYP) | MEC |Mechanical Properties |D MEC |(CTMEC, DEN, HRD, CTMVOL, STRE, | |MVOL) | THA |Thermal Properties |D THA L1 1-3 |(TCND, TEC) | TRA |Transport Phenomena |D TRA L4 1-2 |(DV, KV) | THE |Thermodynamic Data |D THE L3 1-4 |(ACEN, CP, CV, GFOR, HFOR, SFOR, | |CTEQST) | ELE |Electrical Properties |D ELE L10 1-6 |(CTELE, DIC, ECND, SCND) | MAG |Magnetic Properties |D MAG L7 3 |(CTMAG, CUT, CWT, MSUS, NET, MM, | |CTGALV) | OPT |Optical Properties |D OPT L1 1-5 |(CTOPT, RI) | SPE |Spectroscopic Information |D SPE L3 1-5 |(CTSPE, ESRS, IRS, MOS, CTMSS, | |NMRS, NQRS, UVS) | QCC |Quantum Chemical Calculations |D QCC L1 1-5 TRIAL |(GRN, MF, CMF, LIGLSF, LIGMF, CN, |D L3 1-3 TRI |FN, FW, LSF, FA) | QRD |Query Related Data |D |(IDE, HIT) (QRD is the default) | HIT |All fields containing hit terms |D HIT 4-5 OCC |Number of occurrences of hit |D L3 4 OCC |term(s) and field(s) in which | |they occur | Features: SELECT AND SORT FIELDS The SELECT command is used to create E-numbered lists of terms taken from the specified field in an answer set. The SORT command is not valid in this file. FIELD NAME FIELD CODE SELECT CAS Registry Number RN Y Chemical Name CN Y Component Molecular Formula CMF Y Family Name FN Y Formula Weight FW Y GMELIN Component Registry Number CFS Y GMELIN Registry Number GRN Y Linearized Structure Formula LSF Y Molecular Formula MF Y (default) PRICE ================================================================= STN International Fees and Prices Effective April 1, 1993. Prices are subject to change with 30 days' notice. GMELIN File U.S. ----------- Dollars ------- Connect Hour Fee (per hour) 53.00 Search Term, per term (except RN) . . . . . . . . 1.76 Substructure Search - Full File . . . . . . . . 10.60 - Range . . . . . . . . . . 10.60 - Sample. . . . . . . . . . FREE Exact Structure Search/Family Search - Full File . . . . . . . . 10.60 - Range . . . . . . . . . . 10.60 - Sample. . . . . . . . . . FREE Subset Structure Search - Sample. . . . . . . . . . FREE - Using Structure Search answer set(s) - only. . . . . . . . . . 10.60 - combined with text or numeric terms or answer sets - Substructure Search or Closed. . . . . . . . 10.60 - Exact Search, Family or Range . . . . . . . . 10.60 Online Display/Offline Print (per field and answer) - IDE . . . . . . . . . . . variable, depending on displayed fields - Structure . . . . . . . . 2.35 - Display Field Group - short format. . . . . . 2.35 - complete format . . . . 2.94 - Display Fields/Formats - GRN, MF, FA, CN, FW, RN, LSF, NTE, OCC, IFOR, MOD, SSTA, TRIAL . . . . . . FREE - DEFAULT FORMAT QRD (dynamic) IDE plus HIT - IDE+. . . . . . . . . . variable, depending on displayed fields - Display field, HIT, KWIC 2.35 SDI Search Fee. . . . . . . . N/A SDIs ARE NOT AVAILABLE Special Subscription Prices: 80% discount to academic subscribers of the BEILSTEIN or GMELIN Handbook or a CD-ROM site license for Current Facts in chemistry; 10% discount to all other regular buyers of the GMELIN Handbook. Please contact the database supplier for the conditions and the discounts. Enter 'HELP DESK' for information on the addresses of the Springer-Verlag. Note: Due to the variable size of billable DISPLAY/PRINT fields per substance record in the GMELIN file it is impossible to estimate your PRINT costs online. The highest possible costs are shown, even though the REAL costs are usually far less. The DISPLAY and PRINT fees are based on the number of billable fields actually available in a record. If a field occurs several times you are charged only once. In order to estimate your DISPLAY or PRINT costs we recommend that you use the free TRIAL format showing the number of fields available per substance record. The most cost-effective DISPLAY/ PRINT formats for substance identification are TRIAL and STR. For property searches the HIT format is recommended in addition. Sample Records DISPLAY IDE GMELIN Registry Number (GRN): 140925 GMELIN Molecular Formula (MF): C14 H32 Cl2 N4 Ni O6 Component Molecular Formula (CMF): C14H32Cl2N4NiO6 Ligand Lin. Struct. Formula (LIGLSF): Ni((2)D)2(Q)2 Ligand Molecular Formula (LIGMF): (2)D; Q Chemical Name (CN): (Ni(mpipz)2(MCA)2)2H2O $ Ni(N- methylpiperazine)(monochloroaceta te)2(H2O)2 Family Name (FN): Coordination Compound Formula Weight (FW): 0.482027E3 Linearized Structure Formula (LSF): Ni(CH3C4H9N2)2(ClCH2COO)2*2H2O Substance Physical State (SSTA): Solid FRAG 1 H2 O FRAG 2 Cl . . .C . . O::::::C. . . .O . . . . C. . .C. . . . . . . . . . . . C . . .C . . . . . . . .N. . . . . . . . .N . . . . . . . . . .Ni . . . . . . . . . N. . . . . . . . . .N. . . . . . . . C. . . . . . . . C. . . . . . . . C . . . C . . . O . . . . O::::::C. . . .C . . . Cl. DISPLAY IDE GMELIN Registry Number (GRN): 27505 GMELIN Molecular Formula (MF): C10 H10 Re Component Molecular Formula (CMF): C10H10Re Ligand Lin. Struct. Formula (LIGLSF): Re((5)L)2 Ligand Molecular Formula (LIGMF): (5)L Chemical Name (CN): (.eta.5-C5H5)2Re $ rhenocene Family Name (FN): Coordination Compound Formula Weight (FW): 0.316396E3 Linearized Structure Formula (LSF): (C5H5)2Re :C : . . C. : . . .. . . . . . . C . . . . . . . . . C. .: . . . . . : . C . . . . . . . . . . . . . . . . . . . .. . .. .. . .. .. . .. .. . .. .. .. .. Re .. .. .. ... .. . .. .. . . . .. . .. . . . . . . . . . . . . . . . . . . .C .: . . . . . : . . . . . . :C . . . . . C.. . . . . . . . . . .. . . : C .C : DISPLAY FA Field Availability: Code !Field Name !Occur. ========+=======================================================+====== MF !Molecular Formula !1 CMF !Component Molecular Formula !1 LIGLSF !Ligand Linearized Structure Formula !1 LIGMF !Ligand Molecular Formula !2 CN !Chemical Name !1 FN !Family Name !1 FW !Formula Weight !1 LSF !Linearized Structure Formula !1 CTCFM !Conformation !1 CPD !Crystal Property Description !1 IRS !Infrared Spectrum !1 MM !Magnetic Moment !1 PRE !Preparation !1 REA !Reaction !1 SSTA !Substance Physical State !1 DISPLAY PHY CTCFM Conformation Reference(s): 1. Singh, Langonjam Kanhai; Mitra, Samiran, Thermochim. Acta, CODEN: THACAS, 142, <1989>, 89 - 106 Crystal Property Description: CPD Color/Habit: bluish green Reference(s): 1. Singh, Langonjam Kanhai; Mitra, Samiran, Thermochim. Acta, CODEN: THACAS, 142, <1989>, 89 - 106 Magnetic Moment: Value !KW !Ref. (MM) ! ! (A*cm**2) ! ! ==========+====+==== 0.2931E-18! !1 Reference(s): 1. Singh, Langonjam Kanhai; Mitra, Samiran, Thermochim. Acta, CODEN: THACAS, 142, <1989>, 89 - 106 Infrared Spectrum: Wavel. !Temp. !Solv. !KW !Ref. (IRS.W) !(.T) !(.SOL) ! ! (cm**-1) !(Cel) ! ! ! ==========+========+========+====+==== 0.290E3 - ! !KBr !B !1 0.3300E4 ! ! ! ! Reference(s): 1. Singh, Langonjam Kanhai; Mitra, Samiran, Thermochim. Acta, CODEN: THACAS, 142, <1989>, 89 - 106 Footnote(s): B - Bands/Assignments/Intensities DISPLAY PRE Preparation: PRE Reactant(s): 130740, 132524 Product(s): 140925 Yield: 50 % Solvent(s): ethanol Remarks: treatment of Ni(MCA)2 with ligand (stirring) Isolation: addn. of ether, decantation, addn. of acetone, crystn., filtration, washing with acetone, drying over CaCl2; elem. anal. Reference(s): 1. Singh, Langonjam Kanhai; Mitra, Samiran, Thermochim. Acta, CODEN: THACAS, 142, <1989>, 89 - 106