InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3

Advertisements

Please login to be able to add spectra, identifiers, links and publications.

Comments
Image
Spectrum
CIF
Identifier
Description
Format: Insert the DOI number only, not the DOI prefix.
Enter 10.1021/ol702040y not DOI: 10.1021/ol702040y
Use lookup button to fetch DOI record.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Enter PubMed Id in the text box below. Use lookup button to fetch PubMed record. Click OK to accept, Cancel to reject fetch result.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Add:

Inherent Properties, Identifiers and References

ChemSpider ID:	8525
Empirical Formula:	C₄H₈O₂
Molecular Weight:	88.1051
Nominal Mass:	88 Da
Average Mass:	88.1051 Da
Monoisotopic Mass:	88.052429 Da

Systematic Name:

ethyl acetate

SMILES:

O=C(OCC)C Copy

InChI:

InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 Copy

InChIKey:

XEKOWRVHYACXOJ-UHFFFAOYAD

Std. InChI:

InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 Copy

Std. InChIKey:

XEKOWRVHYACXOJ-UHFFFAOYSA-N

LicenseWikipedia Article(s)

Patents

Articles

Identifiers

Names and Synonyms
Database ID(s)

Edit

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

205-500-4 [EINECS/ELINCS]

Acetate d'ethyle [French]

Acetato de etilo [Spanish]

acetic acid ethyl ester

acetic acid, ethyl ester

Aethylacetat

ethanoic acid ethyl ester

Ethyl acetate

Ethyl acetate [UN1173] [Flammable liquid]

Ethyl acetic ester

More...

Edit

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

09652_FLUKA

154857_SIAL

270989_ALDRICH

27227_RIEDEL

319902_SIAL

320307_ALDRICH

33211_RIEDEL

34490_RIEDEL

34858_SIAL

34972_RIEDEL

More...

Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB
Exptl. Prop.
Pred. Prop. (ChemAxon)

ACD/LogP:	0.71	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.71	ACD/LogD (pH 7.4):	0.71
ACD/BCF (pH 5.5):	2.03	ACD/BCF (pH 7.4):	2.03
ACD/KOC (pH 5.5):	57.85	ACD/KOC (pH 7.4):	57.85
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.373	Molar Refractivity:	22.35 cm³
Molar Volume:	98 cm³	Polarizability:	8.86 10^-24cm³
Surface Tension:	23.5 dyne/cm	Density:	0.898 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	31.94 kJ/mol
Boiling Point:	73.9 °C at 760 mmHg	Vapour Pressure:	112 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.86
    Log Kow (Exper. database match) =  0.73
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  77.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -82.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  98.3  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -83.6 deg C
    BP  (exp database):  77.1 deg C
    VP  (exp database):  9.32E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.993e+004
       log Kow used: 0.73 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8e+004 mg/L (25 deg C)
        Exper. Ref:  BANERJEE,S (1984)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38942 mg/L
    Wat Sol (Exper. database match) =  80000.00
       Exper. Ref:  BANERJEE,S (1984)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-004  atm-m3/mole
   Group Method:   1.58E-004  atm-m3/mole
   Exper Database: 1.34E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.808E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (exp database)
  Log Kaw used:  -2.261  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.991
      Log Koa (experimental database):  2.700

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8798
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1447  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9496  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8440
   Biowin6 (MITI Non-Linear Model):   0.9477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8748
 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):  1.24E+004 Pa (93.2 mm Hg)
  Log Koa (Exp database): 2.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E-010 
       Octanol/air (Koa) model:  1.23E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.72E-009 
       Mackay model           :  1.93E-008 
       Octanol/air (Koa) model:  9.84E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7038 E-12 cm3/molecule-sec
      Half-Life =     6.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    75.331 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.4E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.131
      Log Koc:  0.788 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.208E-001  L/mol-sec
  Kb Half-Life at pH 8:      66.387  days   
  Kb Half-Life at pH 7:       1.818  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.73 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000134 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      5.059  hours
    Half-Life from Model Lake :      133.9  hours   (5.579 days)

 Removal In Wastewater Treatment:
    Total removal:               8.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.68  percent
    Total to Air:                6.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       16.3            160          1000       
   Water     43.7            360          1000       
   Soil      39.9            720          1000       
   Sediment  0.0841          3.24e+003    0          
     Persistence Time: 250 hr

User Data

experimental physchem properties

Melting Point: -84

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: -84

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: -84

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: -84

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: -84

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: -84 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 76-77