Home Page Flashcards Isopropyl 2-methylpropanoate C7H14O2 structure - Flashcards

Isopropyl 2-methylpropanoate C7H14O2 structure – Flashcards

Flashcard maker : Mya Day

Contents

Experimental Boiling Point:
Experimental Refraction Index:
Appearance:
Retention Index (Kovats):
Retention Index (Normal Alkane):

Molecular Formula	C₇H₁₄O₂
Average mass	130.185 Da
Density	0.9±0.1 g/cm³
Boiling Point	122.4±8.0 °C at 760 mmHg
Flash Point	17.6±5.4 °C
Molar Refractivity	36.2±0.3 cm³
Polarizability	14.3±0.5 10^-24cm³
Surface Tension	24.6±3.0 dyne/cm
Molar Volume	148.3±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  121 °C Food and Agriculture Organization of the United Nations Isopropyl 2-methylpropanoate
  
  121 °C FooDB FDB017472
- Experimental Refraction Index:
  
  1.394-1.399 Food and Agriculture Organization of the United Nations Isopropyl 2-methylpropanoate
Miscellaneous
- Appearance:
  
  colourless to pale yellow liquid Food and Agriculture Organization of the United Nations Isopropyl 2-methylpropanoate

Gas Chromatography

Retention Index (Kovats):

756 (estimated with error: 47) NIST Spectra mainlib_229558, replib_149443, replib_20788, replib_2862

783 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 15 m; Column type: Capillary; Start T: 80 C; CAS no: 617505; Active phase: OV-101; Data type: Kovats RI; Authors: Komarek, K.; Hornova, L.; Horna, A.; Churacek, J., Glass capillary gas chromatography of homologous series of esters. IV. Separation of homologous series of certain halogenopropyl esters of aliphatic carboxylic acids on OV-101, J. Chromatogr., 281, 1983, 299-303.) NIST Spectra nist ri

804 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 617505; Active phase: SE-30; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Haken, J.K.; Srisukh, D., Gas chromatography of homologous esters. XV. Molecular retention indices of aliphatic esters, J. Chromatogr., 219, 1981, 45-52.) NIST Spectra nist ri

780 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 617505; Active phase: SE-30; Substrate: Celaton (62-72 mesh); Data type: Kovats RI; Authors: Ashes, J.R.; Haken, J.K., Gas chromatography of homologous esters. VI. Structure-retention increments of aliphatic esters, J. Chromatogr., 101, 1974, 103-123., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; CAS no: 617505; Active phase: SE-30; Data type: Kovats RI; Authors: Chretien, J.R.; Dubois, J-E., Topological Analysis: A Technique for the Physico-Chemical Exploitation of Retention Data in Gas-Liquid Chromatography, J. Chromatogr., 158, 1978, 43-56.) NIST Spectra nist ri

784 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 617505; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW (60-80 mesh); Data type: Kovats RI; Authors: Chastrette, M.; Heintz, M.; Druilhe, A.; Lefort, D., Analyse chromatographique d’esters aliphatiques satures. Relations retention-structure et prevision de la retention, Bull. Soc. Chim. Fr., , 1974, 1852-1856.) NIST Spectra nist ri

785 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 617505; Active phase: SE-30; Substrate: Celite 560; Data type: Kovats RI; Authors: Germaine, R.W.; Haken, J.K., Gas chromatography of homologous esters. Part 1. Simple aliphatic esters, J. Chromatogr., 43, 1969, 33-42., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 617505; Active phase: OV-1; Data type: Kovats RI; Authors: Ashes, J.R.; Haken, J.K., Gas chromatography of homologous esters. Part V. Retention of aliphatic esters on non-polar, donar and acceptor stationary phases, J. Chromatogr., 60, 1971, 33-44.) NIST Spectra nist ri

959 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 617505; Active phase: Carbowax 20M; Substrate: Chromosorb WAW (60-80 mesh); Data type: Kovats RI; Authors: Chastrette, M.; Heintz, M.; Druilhe, A.; Lefort, D., Analyse chromatographique d’esters aliphatiques satures. Relations retention-structure et prevision de la retention, Bull. Soc. Chim. Fr., , 1974, 1852-1856.) NIST Spectra nist ri

Retention Index (Normal Alkane):

780 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 617505; Active phase: SE-30; Data type: Normal alkane RI; Authors: Liu, F.; Liang, Y.; Cao, C.; Zhou, N., QSPR study of GC retention indices for saturated esters on seven stationary phases based on novel topological indices, Talanta, 72, 2007, 1307-1315.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density:	0.9±0.1 g/cm³
Boiling Point:	122.4±8.0 °C at 760 mmHg
Vapour Pressure:	14.0±0.2 mmHg at 25°C
Enthalpy of Vaporization:	36.0±3.0 kJ/mol
Flash Point:	17.6±5.4 °C
Index of Refraction:	1.403
Molar Refractivity:	36.2±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	1.93
ACD/LogD (pH 5.5):	1.94
ACD/BCF (pH 5.5):	17.60
ACD/KOC (pH 5.5):	271.09
ACD/LogD (pH 7.4):	1.94
ACD/BCF (pH 7.4):	17.60
ACD/KOC (pH 7.4):	271.09
Polar Surface Area:	26 Å²
Polarizability:	14.3±0.5 10^-24cm³
Surface Tension:	24.6±3.0 dyne/cm
Molar Volume:	148.3±3.0 cm³

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 121.04 (Adapted Stein & Brown method)
 Melting Pt (deg C): -67.58 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 15.2 (Mean VP of Antoine & Grain methods)
 BP (exp database): 120.7 deg C
 VP (exp database): 1.60E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1236
 log Kow used: 2.19 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3957.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.45E-004 atm-m3/mole
 Group Method: 1.14E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.107E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.19 (KowWin est)
 Log Kaw used: -1.652 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.842
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8597
 Biowin2 (Non-Linear Model) : 0.9947
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0517 (weeks )
 Biowin4 (Primary Survey Model) : 3.8889 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5689
 Biowin6 (MITI Non-Linear Model): 0.7487
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3579
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.13E+003 Pa (16 mm Hg)
 Log Koa (Koawin est ): 3.842
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.41E-009 
 Octanol/air (Koa) model: 1.71E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.08E-008 
 Mackay model : 1.12E-007 
 Octanol/air (Koa) model: 1.36E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.3745 E-12 cm3/molecule-sec
 Half-Life = 2.445 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 29.341 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.16E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 28.9
 Log Koc: 1.461 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.285E-002 L/mol-sec
 Kb Half-Life at pH 8: 244.164 days 
 Kb Half-Life at pH 7: 6.685 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.987 (BCF = 9.698)
 log Kow used: 2.19 (estimated)

 Volatilization from Water:
 Henry LC: 0.00114 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.75 hours
 Half-Life from Model Lake : 114.8 hours (4.782 days)

 Removal In Wastewater Treatment:
 Total removal: 33.62 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 1.80 percent
 Total to Air: 31.74 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 16.7 58.7 1000 
 Water 36.1 360 1000 
 Soil 47 720 1000 
 Sediment 0.16 3.24e+003 0 
 Persistence Time: 194 hr

Click to predict properties on the Chemicalize site

Isopropyl 2-methylpropanoate C7H14O2 structure – Flashcards

Experimental Boiling Point:

Experimental Refraction Index:

Appearance:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Haven't found what you were looking for?

Search for samples, answers to your questions and flashcards