Computation of Upper Flash Point of Chemical Compounds Using a Chemical Structure-Based Model was written by Gharagheizi, Farhad;Ilani-Kashkouli, Poorandokht;Mirkhani, Seyyed Alireza;Mohammadi, Amir H.. And the article was included in Industrial & Engineering Chemistry Research in 2012.Name: Ethyl 3-ethoxypropanoate The following contents are mentioned in the article:
A quant. structure-property relationship is presented to estimate the upper flash point of pure compounds using a multi-linear equation model with 8 parameters. All parameters are solely computed based on chem. structure. To develop this model, >3000 parameters were evaluated using the genetic algorithm multi-variate linear regression method to select the most statistically effective ones. Maximum average absolute relative deviation (mARD), ARD, squared correlation coefficient, and root mean squares of error from database (DIPPR 801) values for 1294 pure compounds were 25.76%, 3.56%, 0.95, and 17.42 K, resp. This study involved multiple reactions and reactants, such as Ethyl 3-ethoxypropanoate (cas: 763-69-9Name: Ethyl 3-ethoxypropanoate).
Ethyl 3-ethoxypropanoate (cas: 763-69-9) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits, including apples, durians, pears, bananas, pineapples, and strawberries. Esters contain a carbonyl center, which gives rise to 120° C–C–O and O–C–O angles. Unlike amides, esters are structurally flexible functional groups because rotation about the C–O–C bonds has a low barrier. Their flexibility and low polarity is manifested in their physical properties; they tend to be less rigid (lower melting point) and more volatile (lower boiling point) than the corresponding amides. Name: Ethyl 3-ethoxypropanoate
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics