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Pivalic acid C5H10O2 structure – Flashcards

Flashcard maker : Claire Scott

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Flash Point:
Experimental Gravity:
Experimental Solubility:
Safety:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₅H₁₀O₂
Average mass	102.132 Da
Density	1.0±0.1 g/cm³
Boiling Point	166.2±8.0 °C at 760 mmHg
Flash Point	68.3±9.8 °C
Molar Refractivity	26.7±0.3 cm³
Polarizability	10.6±0.5 10^-24cm³
Surface Tension	30.2±3.0 dyne/cm
Molar Volume	105.7±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

31-35 °C Alfa Aesar

32-35 °C Merck Millipore 1227, 801336

36 °C Jean-Claude Bradley Open Melting Point Dataset 13364

35.5 °C Jean-Claude Bradley Open Melting Point Dataset 21255

33 °C Jean-Claude Bradley Open Melting Point Dataset 8647

31-35 °C Alfa Aesar A10776

32-35 °C LabNetwork LN00225984

Experimental Boiling Point:

163-165 °C Alfa Aesar

163-165 °C Alfa Aesar A10776

163-164 °C LabNetwork LN00225984
Experimental Flash Point:

34 °C TCI P0461

63 °C Alfa Aesar

63 °F (17.2222 °C)
Alfa Aesar A10776

147 °C LabNetwork LN00225984
Experimental Gravity:

0.91 g/mL Alfa Aesar A10776

0.905 g/l Fluorochem 218406
Experimental Solubility:

Soluble in alcohol, ether. Slightly soluble in water Alfa Aesar A10776

Miscellaneous

Safety:

21/22-34 Alfa Aesar A10776

26-36/37/39-45 Alfa Aesar A10776

8 Alfa Aesar A10776

C Abblis Chemicals AB1002486

Danger Alfa Aesar A10776

DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A10776

H314-H302-H312 Alfa Aesar A10776

P280-P305+P351+P338-P309-P310 Alfa Aesar A10776

Gas Chromatography

Retention Index (Kovats):

790 (estimated with error: 51) NIST Spectra mainlib_229708, replib_1193, replib_63363, replib_288437

Retention Index (Normal Alkane):

864 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 75989; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri

1563 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 75989; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Prososki, R.A.; Etzel, M.R.; Rankin, S.A., Solvent type affects the number, distribution, and relative quantities of volatile compounds found in sweet whey powder, J. Dairy Sci., 90, 2007, 523-531.) NIST Spectra nist ri

1568 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 10 min; CAS no: 75989; Active phase: TC-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Suhardi, S.; Suzuki, M.; Yoshida, K.; Muto, T.; Fujita, A.; Watanbe, N., Changes in the volatile compounds and in the chemical and physical properties of snake fruit (Salacca edulis Reinw) Cv. Pondoh during maturation, J. Agric. Food Chem., 50, 2002, 7627-7633.) NIST Spectra nist ri

1567 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; CAS no: 75989; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Riganakos, K.A.; Koller, W.D.; Ehlermann, D.A.E.; Bauer, B.; Kontominas, M.G., Effects of ionizing radiation on properties of monolayer and multilayer flexible food packaging materials, Radiat. Phys. Chem., 54, 1999, 527-540.) NIST Spectra nist ri

1567.3 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; CAS no: 75989; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Riganakos, K.A.; Koller, W.D.; Ehlermann, D.A.E.; Bauer, B.; Kontominas, M.G., Effects of ionizing radiation on properties of monolayer and multilayer flexible food packaging materials, Radiat. Phys. Chem., 54, 1999, 527-540.) NIST Spectra nist ri

1573.5 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; CAS no: 75989; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Riganakos, K.A.; Koller, W.D.; Ehlermann, D.A.E.; Bauer, B.; Kontominas, M.G., Effects of ionizing radiation on properties of monolayer and multilayer flexible food packaging materials, Radiat. Phys. Chem., 54, 1999, 527-540.) NIST Spectra nist ri

1579 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; CAS no: 75989; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Sekiwa, Y.; Kubota, K.; Kobayashi, A., Characteristic flavor components in the brew of cooked clam (Meretrix lusoria) and the effect of storage on flavor formation, J. Agric. Food Chem., 45, 1997, 826-830.) NIST Spectra nist ri

Retention Index (Linear):

1527 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 195 C; End time: 60 min; Start time: 5 min; CAS no: 75989; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y.; Fung, P.K.; Kim, J.-S., Aroma impact components in commercial plain sufu, J. Agric. Food Chem., 53, 2005, 1684-1691.) NIST Spectra nist ri

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

Density:	1.0±0.1 g/cm³
Boiling Point:	166.2±8.0 °C at 760 mmHg
Vapour Pressure:	0.9±0.6 mmHg at 25°C
Enthalpy of Vaporization:	44.4±6.0 kJ/mol
Flash Point:	68.3±9.8 °C
Index of Refraction:	1.420
Molar Refractivity:	26.7±0.3 cm³
#H bond acceptors:	2
#H bond donors:	1
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	0.94
ACD/LogD (pH 5.5):	0.66
ACD/BCF (pH 5.5):	1.30
ACD/KOC (pH 5.5):	27.19
ACD/LogD (pH 7.4):	-1.11
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	37 Å²
Polarizability:	10.6±0.5 10^-24cm³
Surface Tension:	30.2±3.0 dyne/cm
Molar Volume:	105.7±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) = 1.45
 Log Kow (Exper. database match) = 1.48
 Exper. Ref: Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 166.85 (Adapted Stein & Brown method)
 Melting Pt (deg C): 9.87 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.54 (Modified Grain method)
 MP (exp database): 35 deg C
 BP (exp database): 164 deg C
 VP (exp database): 5.00E-01 mm Hg at 25 deg C
 Subcooled liquid VP: 0.628 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.559e+004
 log Kow used: 1.48 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2.17e+004 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 79069 mg/L
 Wat Sol (Exper. database match) = 21700.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.28E-006 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 2.78E-06 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.327E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.48 (exp database)
 Log Kaw used: -3.944 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.424
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5877
 Biowin2 (Non-Linear Model) : 0.6173
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1260 (weeks )
 Biowin4 (Primary Survey Model) : 3.9325 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6583
 Biowin6 (MITI Non-Linear Model): 0.7630
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4499
 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): 83.7 Pa (0.628 mm Hg)
 Log Koa (Koawin est ): 5.424
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.58E-008 
 Octanol/air (Koa) model: 6.52E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.29E-006 
 Mackay model : 2.87E-006 
 Octanol/air (Koa) model: 5.21E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.0218 E-12 cm3/molecule-sec
 Half-Life = 10.467 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.08E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.738
 Log Koc: 0.437 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 1.48 (expkow database)

 Volatilization from Water:
 Henry LC: 2.78E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 213.9 hours (8.911 days)
 Half-Life from Model Lake : 2418 hours (100.7 days)

 Removal In Wastewater Treatment:
 Total removal: 2.12 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.87 percent
 Total to Air: 0.16 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.09 251 1000 
 Water 36.4 360 1000 
 Soil 57.5 720 1000 
 Sediment 0.0855 3.24e+003 0 
 Persistence Time: 418 hr

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Pivalic acid C5H10O2 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Solubility:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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