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4-Octanol C8H18O structure – Flashcards

Flashcard maker : Alice Rees

Contents

Experimental Melting Point:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₈H₁₈O
Average mass	130.228 Da
Density	0.8±0.1 g/cm³
Boiling Point	179.2±8.0 °C at 760 mmHg
Flash Point	71.1±6.5 °C
Molar Refractivity	40.6±0.3 cm³
Polarizability	16.1±0.5 10^-24cm³
Surface Tension	28.0±3.0 dyne/cm
Molar Volume	158.5±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  -41 °C Jean-Claude Bradley Open Melting Point Dataset 13676
  
  -40.7 °C Jean-Claude Bradley Open Melting Point Dataset 19434

Gas Chromatography

Retention Index (Kovats):

977 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 220 C; Start time: 4 min; CAS no: 589628; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.; Perrino, C., Jr.; Buttery, R., Volatile constituents of used frying oils, J. Agric. Food Chem., 44, 1996, 654-660.) NIST Spectra nist ri

979 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 220 C; Start time: 4 min; CAS no: 589628; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.; Perrino, C., Jr.; Buttery, R., Volatile constituents of used frying oils, J. Agric. Food Chem., 44, 1996, 654-660.) NIST Spectra mainlib_233788, replib_20750, replib_35060, replib_2833, nist ri

976 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 120 C; CAS no: 589628; Active phase: SE-30; Carrier gas: Ar; Substrate: Chromosorb W AW DMCS HP (80-100 mesh); Data type: Kovats RI; Authors: Pias, J.B.; Gasco, L., GC Retention Data of Alcohols and Benzoyl Derivatives of Alcohols, J. Chromatogr. – Chrom. Data, , 1975, d14-d16.) NIST Spectra nist ri

978 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 140 C; CAS no: 589628; Active phase: SE-30; Carrier gas: Ar; Substrate: Chromosorb W AW DMCS HP (80-100 mesh); Data type: Kovats RI; Authors: Pias, J.B.; Gasco, L., GC Retention Data of Alcohols and Benzoyl Derivatives of Alcohols, J. Chromatogr. – Chrom. Data, , 1975, d14-d16.) NIST Spectra nist ri

982 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 100 C; CAS no: 589628; Active phase: SE-30; Carrier gas: Ar; Substrate: Chromosorb W AW DMCS HP (80-100 mesh); Data type: Kovats RI; Authors: Pias, J.B.; Gasco, L., GC Retention Data of Alcohols and Benzoyl Derivatives of Alcohols, J. Chromatogr. – Chrom. Data, , 1975, d14-d16.) NIST Spectra nist ri

Retention Index (Normal Alkane):

976 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 589628; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Estrada, E.; Gutierrez, Y., Modeling chromatographic parameters by a novel graph theoretical sub-structural approach, J. Chromatogr. A, 858, 1999, 187-199., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 589628; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Feng, H.; Mu, L.-L., Quantitative structure-retention relationships for alkane and its derivatives based on electrotopological state index and molecular shape index, Chem. Ind. Engineering (Chinese), 24(2), 2007, 161-168., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 589628; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2(1), 2003, 33-49.) NIST Spectra nist ri

982 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.24 mm; Column length: 50 m; Column type: Capillary; CAS no: 589628; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Malamakhov, A.C., Evaluation of Molecular Weights of Organic Compounds based on Retention Parameters at Chromato-Spectral Analysys. Additional Criterion of Molecular Ions’ Identification, Vestn. St. Petersb. Univ. Ser. 4: Fiz. Khim, , 1987, 101-106, In original 101-106., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 589628; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Fu, S.-P.; Wang, Y.-Q., Estimation and prediction of gas chromatographic retention indices of alcohols by molecular electronegativity-distance vector, J. Chongqing Univ., 27(6), 2004, 106-109., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 589628; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Kou, J.; Zhang, S.; Hu, Y.; Qiao, H.; Li, J., Stidy on the relationships between structures and gas chromatographic retention indices of alcohols, Comput. Appl. Chem. (Chinese), 23(7), 2006, 651-654.) NIST Spectra nist ri

975 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; CAS no: 589628; Active phase: OV-1; Carrier gas: H2; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Guan, Y.; Zheng, P.; Zhou, L., Prediction, optimization of separation, and identification of unknown compounds in capillary gas chromatography, J. Hi. Res. Chromatogr., 15, 1992, 18-23.) NIST Spectra nist ri

1376 (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: 80 C; End T: 240 C; Start time: 5 min; CAS no: 589628; Active phase: TC-Wax; Data type: Normal alkane RI; Authors: Shuichi, H.; Masazumi, N.; Hiromu, K.; Kiyoshi, F., Comparison of volatile compounds berween the crude drugs, Onji-tsutsu and Onji-niki, Nippon nogei kagaku kaishi, 70(2), 1996, 151-160.) NIST Spectra nist ri

Retention Index (Linear):

973 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 589628; Active phase: DB-5; Data type: Linear RI; Authors: Konig, W.A.; Joulain, D.; Hochmuth, D.H., GC/MS Library: Terpenoids and Related Constituents of Essential Oils, 2006.) NIST Spectra nist ri

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

Density:	0.8±0.1 g/cm³
Boiling Point:	179.2±8.0 °C at 760 mmHg
Vapour Pressure:	0.3±0.7 mmHg at 25°C
Enthalpy of Vaporization:	48.4±6.0 kJ/mol
Flash Point:	71.1±6.5 °C
Index of Refraction:	1.426
Molar Refractivity:	40.6±0.3 cm³
#H bond acceptors:	1
#H bond donors:	1
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	2.82
ACD/LogD (pH 5.5):	2.59
ACD/BCF (pH 5.5):	55.10
ACD/KOC (pH 5.5):	613.64
ACD/LogD (pH 7.4):	2.59
ACD/BCF (pH 7.4):	55.10
ACD/KOC (pH 7.4):	613.64
Polar Surface Area:	20 Å²
Polarizability:	16.1±0.5 10^-24cm³
Surface Tension:	28.0±3.0 dyne/cm
Molar Volume:	158.5±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) = 2.73
 Log Kow (Exper. database match) = 2.68
 Exper. Ref: Funasaki,N et al. (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 181.87 (Adapted Stein & Brown method)
 Melting Pt (deg C): -27.45 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.301 (Mean VP of Antoine & Grain methods)
 MP (exp database): -40.7 deg C
 BP (exp database): 176.3 deg C
 VP (exp database): 3.11E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1527
 log Kow used: 2.68 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1210 mg/L (25 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1285.3 mg/L
 Wat Sol (Exper. database match) = 1210.00
 Exper. Ref: BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.10E-005 atm-m3/mole
 Group Method: 6.43E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.378E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.68 (exp database)
 Log Kaw used: -2.897 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.577
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9527
 Biowin2 (Non-Linear Model) : 0.9840
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3697 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.0584 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6831
 Biowin6 (MITI Non-Linear Model): 0.8649
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4561
 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): 41.5 Pa (0.311 mm Hg)
 Log Koa (Koawin est ): 5.577
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.23E-008 
 Octanol/air (Koa) model: 9.27E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.61E-006 
 Mackay model : 5.79E-006 
 Octanol/air (Koa) model: 7.41E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 17.2839 E-12 cm3/molecule-sec
 Half-Life = 0.619 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.426 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.2E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 24.83
 Log Koc: 1.395 

 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 = 1.364 (BCF = 23.1)
 log Kow used: 2.68 (expkow database)

 Volatilization from Water:
 Henry LC: 3.1E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 22.72 hours
 Half-Life from Model Lake : 343.5 hours (14.31 days)

 Removal In Wastewater Treatment:
 Total removal: 5.32 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.58 percent
 Total to Air: 1.64 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.32 14.9 1000 
 Water 27.5 208 1000 
 Soil 70 416 1000 
 Sediment 0.211 1.87e+003 0 
 Persistence Time: 273 hr

Click to predict properties on the Chemicalize site

4-Octanol C8H18O structure – Flashcards

Experimental Melting Point:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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