Database Name DETHERM - DETHERM-DECHEMA thermophysical property database Description DETHERM is a factual database that contains thermophysical data important for the design of various processes in the chemical industry. More than 500 properties are covered for pure compounds, as well as for mixtures of defined composition. There are about 12,000 inorganic and organic substances, including the most important technical chemical compounds, compound classes, and homologous classes. For most of the substances, CAS Registry Numbers (R) are available. The database is in English and consists of two types of document units: factual records, i.e., data tables, and citations. Several factual records may be related to one citation. DETHERM is a merger of the following files: BDBT (Berliner Datenbank Thermodynamik), COALFile Data (COAL Physical Property Database), DDB (Dortmunder Datenbank), DECHEMA (DECHEMA Thermophysical Property Database), and ELDAR (Elektrolyt Datenbank Regensburg). Definitions of the properties available in this database can be found online in the NUMERIGUIDE File. Subjects Covered Identification of Substance; Thermodynamic Properties; Multicomponent System Properties; Electric Properties; Transport Properties; Surface Properties; Electrochemical Properties; Property Relation Information; Data Type Information; State-of-System Information; Bibliographic Information Sources Journals; Conference contributions; Handbooks; Manufacturers' data; Dissertations; Reports; Standards File Data: 1819 to present; more then 328,000 records for data tables (10/96); more than 28,000 records for bibliographic information (10/96); updated irregularly, twice a year; automatic current-awareness searches (SDIs) are not available Language English User Aids DETHERM Database Description; Online Helps (HELP DIRECTORY lists all help messages available); STNGUIDE; NUMERIGUIDE Producer DECHEMA e.V. Theodor-Heuss-Allee 25 W-6000 Frankfurt am Main 15 F.R. Germany Phone: (+49) 69/7564-0 Telefax: (+49) 69/7564-201 Copyright Holders Supplier Fachinformationszentrum Chemie GmbH Postfach 126050 W-1000 Berlin 12 F.R. Germany STNmail: HLPFCHK Phone: (+49) 30/319003-0 Telefax: (+49) 30/3132037 SFIELD There are bibliographic records and table records in DETHERM. After searching in Substance Identification or Data Information fields, the corresponding bibliographic record may be displayed with the predefined format BIB. To see single bibliographic fields, enter "SELECT BIBLIO" at an arrow prompt (=>). Search the resulting E-number to retrieve bibliographic information related to the data. After searching in bibliographic fields, only the bibliographic fields may be displayed. To see corresponding tables, including Substance Identification and Data Information fields, enter "SELECT TABLE" at an arrow prompt (=>). Search the resulting E-number to retrieve all tables related to the bibliography. There are no fields that allow left truncation in this file. | | | SEARCH FIELD NAME | SEARCH | SEARCH | DISPLAY | CODE | EXAMPLE | CODES =============================+========+===============+============== Bibliographic Fields | | | Basic Index (contains single |None (or|S STEREOCHEMIST|TI, AB, CT, RN | |RY | words from title, abstract, |/BI) |S 5673-09-6 | controlled terms, as well as | |S BIVALENT TRAN| CAS Registry Numbers) | |SITION METAL | Accession Number |/AN |S 1-1005/AN |AN Author |/AU |S GMEHLING, J/A|AU | |U | Classification Code (code and|/CC |S LLE/CC |CC text) | |S LIQUID/CC | Controlled Term |/CT |S ONSAGER EQUAT|CT | |ION/CT | Document Type |/DT |S DISSERTATION/|DT | |DT | (Treatment Code) |(/TC) | | File Segment (1) |/FS |S ELDAR/FS |FS Internationl Standard |/ISN |S ACAPCT/ISN |ISN, SO (Document) Number | | | Journal Title |/JT |S ADVAN CHEM SE|JT, SO | |R/JT | Language (code and text) |/LA |S SPANISH/LA |LA | |S ES/LA | Publication Year (2) |/PY |S 198510 |ROW (1) A search can be restricted to one file segment. For online HELP, enter "HELP RANGE" at an arrow prompt (=>). (2) Numeric search field that may be searched with numeric operators or ranges. (3) CA index names and synonyms are indexed. For pseudocomponents, the pseudocomponent name is indexed. For coal and coal liquids the systematic name is indexed. (4) The /CNS field does not contain parsed segments from the synonyms. (5) Codes or bound phrases are used as search terms. The following codes are available: (1st digit and its bound phrase) O - organic; I - inorganic; M - organometallic; X - mixed organic-inorganis; A - organic- organometallic; C - inorganic-organic-organometallic; B - inorganic-organometallic; E - EMF cell. (2nd digit and its bound phrase) 1 - pure compound; 2 - binary system; 3 - ternary system; 4 - quarternary system; 5 - quinary system; 6 - senary system; 7 - septenary system; 8 - octanary system; 9 - novenary system; 0 - denary system. (3rd digit and it bound phrase) O - no reaction; A- association; C - chemical reaction; D - dissociation; T - phase transition; E - electrolyte. (6) Use the EXPAND command to see valid search terms. (7) Use the EXPAND command to see a list of the properties available. Valid search terms are property names and codes. (8) The following properties are numerically searchable (code, property, default unit, any futher units are cited): DEN, Density, kg/m**3; HCP, Heat Capacity, J/mol*K, J/kg*K; PRES, Pressure, Pa; TCND, Thermal Conductivity, W/m*K; TEMP, Temperature, K; VS, Viscosity, Pa*s, m**2/s; XL, Liquid Concentration, mol/m**3, volfrac, wgtfrac, mol/kg, molfrac. For numeric searches of properties only the STN code is allowed as search code. Search with or without units. If no unit is assigned, the default unit is used. If an invalid unit is chosen, an error message including the correct unit is displayed. DFIELD Search results may be displayed by specifying the individual display field, list of fields, predefined display formats, list of formats, or a combination of these. Multiple codes must be separated by commas or spaces. The fields are displayed or printed in the order requested. There are bibliographic records and table records in DETHERM. After searching in Substance Identification or Data Information fields, the corresponding bibliographic record may be displayed with the predefined format BIB. To see single bibliographic fields, enter "SELECT BIBLIO" at an arrow prompt (=>). Search the resulting E-number to retrieve bibliographic information related to the data. After searching in bibliographic fields, only the bibliographic fields may be displayed. To see corresponding tables, including Substance Identification and Data Information fields, enter "SELECT TABLE" at an arrow prompt (=>). Search the resulting E-number to retrieve all tables related to the bibliography. The default format in DETHERM is the dynamic display format QRD (Query Related Data) providing display fields in which your search term appears (HIT) and related information. Hit-term highlighting is available for all display fields except AN, RACC, and UP. Highlighting must be ON during SEARCH in order to use the HIT and QRD formats. | | FORMAT | CONTENT |EXAMPLES =======+====================================+========= |Bibliographic Fields | AB |Abstract |D AB AN |Accession Number |D AN AU |Author |D AU CC |Classification Code |D CC CT |Controlled Term |D CT DT |Document Type |D DT FS |File Segment |D FS ISN |International Standard (Document) |D ISN |Number (CODEN) | JT |Journal Title |D JT LA |Language |D LA PY |Publication Year |D PY RACC |Related Accession Number |D RACC SO |Source |D SO TI |Title |D TI UP |Update Date |D UP |Identification of Substance and | |Data Information Fields | CN |Chemical Name |D CN MF |Molecular Formula |D MF RN |CAS Registry Number |D RN ROW |Row Counter (Table Lines) |D ROW SYST |System Description |D SYST |Predefined Formats | ALL |All Data (BIB, IDE, COL, TBL) |D L1 ALL ALLO |All Data (BIB, IDE, COL, TBLO) |D L1 ALLO BIB (1)|Bibliography (AB, AN, AU, CC, CT, |D BIB |DT, FS, LA, PY, RACC, SO, TI) | COL |Column Description (PROP, PROPRL, |D L2 COL |DATA, STATE) | IDE |Identification of Substance |D L2 IDE QRD |Query Related Data (HIT and related |D QRD L1 (1,2) |information) (default) |D L5 TBL |Column Description and Data Table |D L2 TBL |(SI Units) | TBLO |Column Description and Data Table |D L2 TBLO |(Original Units) | TRIAL |AN, CN, PROP, ROW; system parameters|D TRIAL |like temperature, pressure, | |concentration; number oftable hit | |lines | HIT |Information units containing hit |D HIT |terms | (1) For QRD, BIB is: AB, AU, CC, CT, DT, FS, LA, PY, TI, RACC. (2) The relation of display fields in QRD to the searched fields is given (search field followed by display fields in QRD): AN or RACC - AN; AU, BI, CC, CT, DT, LA, PY, or TI - AN, BIB; FS - AN, FS, RACC; ISN, JT or SO - AN, BIB*, SO;ISN, JT or SO - AN, BIB*, SO; ROW - FA; ATC, CN, CNS, ELC, Element Symbol, ELS, MF, NC, PG, RN, SDC or SYST - AN, IDE;PROP, PROPRL, DATA, STATE - AN, COL; Numeric Search - AN, IDE, TBL FEAT 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 used to rearrange the search results in either alphabetic or numeric order of the specified field(s). Additionally, when using a table format with DISPLAY or PRINT, you may sort the table information in TBL and TBLO. For TBL: => D TBL TSORT=(DATSI,Cx, sort order) For TBLO: => D TBLO TSORT=(DATOR,Cx, sort order) where x is the number of the column to be sorted and the sort order is given as A (Ascending) or D (Descending). If no sort order is given, A is used. Field Name Field Code SELECT(1) SORT Abstract AB Y (2) N Author AU Y Y CAS Registry Number RN Y N Chemical Name CN Y N Classification Code CC Y Y Controlled Term CT Y N Data Type DATA Y N Description of State STATE Y N Document Type DT Y Y File Segment FS Y N International Standard ISN Y (3) N (Document) Number Journal Title JT Y (4) N Language LA Y Y Molecular Formula MF Y N Property PROP Y N Property Relation PROPRL Y N Publication Year PY Y Y Row Counter ROW Y N System Description SYST Y N Title TI Y Y (1) HIT may be used to restrict terms extracted to terms that match the search expression used to create the answer set, e.g., SEL HIT TI. (2) Appends /BI. (3) Selects CODEN. (4) Appends /SO. EXAMPLE DISPLAY ALL Bibliography for Table Number: 2-21602 DECHEMA Accession Number (AN): 1-4666 DETHERM Related Acc. No. (RACC): Tables: 2-21574 - 2-21609 Title (TI): ENTHALPY OF MIXING OF SOME HYDROCARBON-ALCOHOL AND HYDROCARBON- NITROALKANE MIXTURES AT 25 C Author (AU): HSU, K. Y.; CLEVER, H. L. Source (SO): J. Chem. Eng. Data,(1975), 20, 3, 268-271 CODEN: JCEAAX Document Type (DT): Article Language (LA): English Abstract (AB): THE ENTHALPY OF MIXING OF 1-HEXANOL WITH BENZENE, 2-METHYL- 2-BUTANOL WITH BENZENE, TOLUENE, AND 1,3,5-TRIMETHYLBENZENE, AND OF NITROMETHANE AND 2-NITROPROPANE WITH N-HEXANE, CYCLOHEXANE, METHYLCYCLOHEXANE, AND 2,2,4-TRIMETHYLPENTANE HAS BEEN MEASURED AT A TEMPERATURE OF 25 C. THE DATA WERE FITTED TO THE EXCESS PROPERTIES EQUATION. THE MIXTURE HEXANE/NITROETHANE FORMED PARTIALLY MISCIBLE LIQUID-LIQUID MIXTURES BETWEEN THE MOLE FRACTIONS 0.3230 TO 0.7168. FOR THE MOLE FRACTIONS X(NITROETHANE) 0.323, 0.4008, 0.4837, 0.5675, 0.6468, AND 0.7186 THE ENTHALPY VALUES WERE 341., 343., 342., 340., AND 334. CAL/MOL. THE MIXTURE 2,2,4-TRIMETHYLPENTANE/NITROETHANE FORMED PARTIALLY MISCIBLE LIQUID-LIQUID MIXTURES BETWEEN THE FRACTIONS (NITROETHANE) 0.376 TO 0.7632. FOR THE MOLE FRACTIONS X (NITROETHANE) 0.376, 0.4578, 0.5418, 0.6235, 0.698, AND 0.7632 THE ENTHALPY VALUES WERE 355., 350., 343., 322., AND 316. CAL/MOL. Classification Code (CC): HMX: Enthalpies of mixing Controlled Term (CT): ENTHALPY OF MIXING; ISOBAR; ISOTHERM; EXCESS PROPERTIES; CALCULATION; EXCESS ENTHALPY Identification of System System Description (SYST): O20 organic, binary system Substance (1) of (2): Chemical Name (CN): HEXANE Synonyms: N-HEXANE; HEXAN Molecular Formula (MF): C6 H14 CAS Reg. Number (RN): 110-54-3 Substance (2) of (2): Chemical Name (CN): NITROETHANE Synonyms: NITROETHAN; ETHYL NITRITE Molecular Formula (MF): C2 H5 N O2 CAS Reg. Number (RN): 79-24-3 Data Information Property (1) of (3): Property (PROP): TEMP temperature (TSY) Original Unit: C SI Unit : K Data Type (DATA): experimental value Desc. of State (STATE): liquid state Property (2) of (3): Property (PROP): XL liquid concentration (XSY, concentration) Original Unit: mole fraction SI Unit : mole fraction Prop. Relation (PROPRL): related to compound 2 Data Type (DATA): experimental value Desc. of State (STATE): liquid state Property (3) of (3): Property (PROP): HMX excess enthalpy of mixing (HMX, heat of mixing, excess enthalpy, excess heat) Original Unit: cal/mol SI Unit : J/mol Prop. Relation (PROPRL): excess property Data Type (DATA): experimental value Desc. of State (STATE): liquid state SI UNIT VALUES 1: ! ERROR ! 2: ! 3: ! ERROR TEMP ! TEMP ! XL ! HMX ! HMX (K) ! (K) !(mole fraction)! (J/mol) ! (J/mol) ==========+==========+===============+==========+========== 298.15 ! 0.02 ! 0.111 ! 935.88 ! 8.71 298.15 ! 0.02 ! 0.1952 ! 1312.4 ! 8.71 298.15 ! 0.02 ! 0.2540 ! 1412.8 ! 8.71 298.15 ! 0.02 ! 0.7815 ! 1285.4 ! 8.71 298.15 ! 0.02 ! 0.8342 ! 1104.2 ! 8.71 298.15 ! 0.02 ! 0.8758 ! 874.66 ! 8.71 298.15 ! 0.02 ! 0.9079 ! 672.15 ! 8.71 298.15 ! 0.02 ! 0.9507 ! 384.9 ! 8.71 Billing Class: 2