Toluen diizocijanat

Izvor: Wikipedia
Toluen diizocijanat
Toluene-2,4-diisocyanate-2D-skeletal.png
Toluene-2,4-diisocyanate-3D-vdW.png
Identifikacija
CAS registarski broj 584-84-9 YesY
ChemSpider[1] 13835351 YesY
ChEBI 53556
ChEMBL[2] CHEMBL1086446 YesY
Jmol-3D slike Slika 1
Svojstva
Molekulska formula C9H6N2O2
Molarna masa 174.16 g mol−1



Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje (25 °C, 100 kPa) materijala

Infobox references

Toluen diizocijanat je organsko jedinjenje, koje sadrži 9 atoma ugljenika i ima molekulsku masu od 174,156 Da.

Osobine[uredi - уреди]

Osobina Vrednost
Broj akceptora vodonika 4
Broj donora vodonika 0
Broj rotacionih veza 2
Particioni koeficijent[3] (ALogP) 2,0
Rastvorljivost[4] (logS, log(mol/L)) -2,4
Polarna površina[5] (PSA, Å2) 58,9

Reference[uredi - уреди]

  1. Hettne KM, Williams AJ, van Mulligen EM, Kleinjans J, Tkachenko V, Kors JA. (2010). "Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining". J Cheminform 2 (1): 3. doi:10.1186/1758-2946-2-3. PMID 20331846.  edit
  2. Gaulton A, Bellis LJ, Bento AP, Chambers J, Davies M, Hersey A, Light Y, McGlinchey S, Michalovich D, Al-Lazikani B, Overington JP. (2012). "ChEMBL: a large-scale bioactivity database for drug discovery". Nucleic Acids Res 40 (Database issue): D1100–7. doi:10.1093/nar/gkr777. PMID 21948594.  edit
  3. Ghose, A.K., Viswanadhan V.N., and Wendoloski, J.J. (1998). "Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods". J. Phys. Chem. A 102: 3762–3772. doi:10.1021/jp980230o. 
  4. Tetko IV, Tanchuk VY, Kasheva TN, Villa AE. (2001). "Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices". Chem Inf. Comput. Sci. 41: 1488–1493. doi:10.1021/ci000392t. PMID 11749573. 
  5. Ertl P., Rohde B., Selzer P. (2000). "Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties". J. Med. Chem. 43: 3714–3717. doi:10.1021/jm000942e. PMID 11020286. 

Literatura[uredi - уреди]

Spoljašnje veze[uredi - уреди]