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decylthiol C10H22S structure – Flashcards

Flashcard maker : Brandon Ruffin

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Flash Point:
Experimental Freezing Point:
Experimental Gravity:
Experimental Refraction Index:
Experimental Solubility:
Appearance:
Safety:
First-Aid:
Exposure Routes:
Symptoms:
Target Organs:
Incompatibility:
Personal Protection:
Exposure Limits:
Retention Index (Kovats):
Retention Index (Normal Alkane):

Molecular Formula	C₁₀H₂₂S
Average mass	174.347 Da
Density	0.8±0.1 g/cm³
Boiling Point	239.6±3.0 °C at 760 mmHg
Flash Point	98.3±0.0 °C
Molar Refractivity	56.3±0.3 cm³
Polarizability	22.3±0.5 10^-24cm³
Surface Tension	29.0±3.0 dyne/cm
Molar Volume	207.7±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  -26 °C Alfa Aesar
  
  -26 °C Jean-Claude Bradley Open Melting Point Dataset 221, 14227, 20109
  
  -26 °C Alfa Aesar A15913
  
  -26 °C SynQuest 65561, 5161-1-X2
- Experimental Boiling Point:
  
  237 °C Alfa Aesar
  
  465 F (240.5556 °C)
  NIOSH http://www.cdc.gov/niosh/npg/npgd0176.html
  
  237 °C Alfa Aesar A15913
  
  114 °C / 13 mmHg (261.4486 °C / 760 mmHg)
  SynQuest 65561, 5161-1-X2
- Experimental Flash Point:
  
  98 °C Alfa Aesar
  
  209 F (98.3333 °C)
  NIOSH http://www.cdc.gov/niosh/npg/npgd0176.html
  
  98 °C Alfa Aesar
  
  98 °F (36.6667 °C)
  Alfa Aesar A15913
  
  98 °C SynQuest 65561, 5161-1-X2
- Experimental Freezing Point:
  
  -15 F (-26.1111 °C)
  NIOSH http://www.cdc.gov/niosh/npg/npgd0176.html
- Experimental Gravity:
  
  0.843 g/mL Alfa Aesar A15913
  
  0.843 g/mL SynQuest 5161-1-X2
- Experimental Refraction Index:
  
  1.4565 Alfa Aesar A15913
  
  1.4565 SynQuest 65561, 5161-1-X2
- Experimental Solubility:
  
  Insoluble NIOSH http://www.cdc.gov/niosh/npg/npgd0176.html

Miscellaneous

Appearance:

Colorless liquid with a strong odor. NIOSH http://www.cdc.gov/niosh/npg/npgd0176.html

Safety:

26-39 Alfa Aesar A15913

37-41 Alfa Aesar A15913

Danger Alfa Aesar A15913

H318-H335 Alfa Aesar A15913

Irritant/Corrosive/Stench/Air Sensitive/Keep Cold/Store under Argon SynQuest 5161-1-X2, 65561

P280i-P305+P351+P338-P337+P313 Alfa Aesar A15913

WARNING: Irritates lungs, eyes, skin Alfa Aesar A15913

WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A15913

First-Aid:

Eye: Irrigate immediately Skin: Soap wash Breathing: Respiratory support Swallow: Medical attention immediately NIOSH http://www.cdc.gov/niosh/npg/npgd0176.html
Exposure Routes:

inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH http://www.cdc.gov/niosh/npg/npgd0176.html

Symptoms:

Irritation eyes, skin, respiratory system; confusion, dizziness, headache, drowsiness, nausea, vomiting, lassitude (weakness, exhaustion), convulsions NIOSH http://www.cdc.gov/niosh/npg/npgd0176.html

Target Organs:

Eyes, skin, respiratory system, central nervous system NIOSH http://www.cdc.gov/niosh/npg/npgd0176.html
Incompatibility:

Oxidizers, strong acids & bases, alkali metals, nitric acid NIOSH http://www.cdc.gov/niosh/npg/npgd0176.html
Personal Protection:

Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation NIOSH http://www.cdc.gov/niosh/npg/npgd0176.html
Exposure Limits:

NIOSH REL : C 0.5 ppm (3.6 mg/m 3 ) [15-minute] OSHA PEL : none NIOSH http://www.cdc.gov/niosh/npg/npgd0176.html

Gas Chromatography

Retention Index (Kovats):

1319 (estimated with error: 46) NIST Spectra mainlib_34690, replib_232414, replib_249895, replib_115398

1320 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 130 C; CAS no: 143102; Active phase: OV-101; Carrier gas: Ar; Substrate: Gas-Chrom Q; Data type: Kovats RI; Authors: Zygmunt, B.; Wardencki, W.; Staszewski, R., Gas chromatographic identification of thiols in the naphta cut from Libyan crude oil, J. Chromatogr., 265, 1983, 136-138.) NIST Spectra nist ri

1324 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 130 C; CAS no: 143102; Active phase: OV-101; Carrier gas: Ar; Substrate: Gas-Chrom Q; Data type: Kovats RI; Authors: Zygmunt, B.; Wardencki, W.; Staszewski, R., Gas chromatographic identification of thiols in the naphta cut from Libyan crude oil, J. Chromatogr., 265, 1983, 136-138.) NIST Spectra nist ri

1334 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 143102; Active phase: Apiezon M; Carrier gas: He or N2; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas chromatographic retention indices for sulphur(II)-containing organic substances, J. Anal. Chem. USSR (Engl. Transl.), 40(4), 1985, 576-586, In original 709-720., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 143102; Active phase: Apiezon M; Data type: Kovats RI; Authors: Zhu, X.H.; Wang, W.; Schramm, K.-W.; Niu, W., Prediction of the Kova ts Retention Indices of Thiols by Use of Quantum Chemical and Physicochemical Descriptors, Chromatographia, 65, 2007, 719-724.) NIST Spectra nist ri

1571 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 143102; Active phase: PEG-20M; Data type: Kovats RI; Authors: Zhu, X.H.; Wang, W.; Schramm, K.-W.; Niu, W., Prediction of the Kova ts Retention Indices of Thiols by Use of Quantum Chemical and Physicochemical Descriptors, Chromatographia, 65, 2007, 719-724.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1323 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 270 C; CAS no: 143102; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zoghbi, M.G.B.; Andrade, E.H.A.; Maia, J.G.S., Volatile constituents from Adenocalymma alliaceum Miers and Petiveria alliacea L., two medicinal herbs of the Amazon, Flavour Fragr. J., 17, 2002, 133-135.) 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:	239.6±3.0 °C at 760 mmHg
Vapour Pressure:	0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization:	45.7±3.0 kJ/mol
Flash Point:	98.3±0.0 °C
Index of Refraction:	1.454
Molar Refractivity:	56.3±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	1

ACD/LogP:	5.50
ACD/LogD (pH 5.5):	5.42
ACD/BCF (pH 5.5):	7761.16
ACD/KOC (pH 5.5):	21183.55
ACD/LogD (pH 7.4):	5.42
ACD/BCF (pH 7.4):	7755.12
ACD/KOC (pH 7.4):	21167.07
Polar Surface Area:	39 Å²
Polarizability:	22.3±0.5 10^-24cm³
Surface Tension:	29.0±3.0 dyne/cm
Molar Volume:	207.7±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) = 5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 233.55 (Adapted Stein & Brown method)
 Melting Pt (deg C): -5.77 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0449 (Mean VP of Antoine & Grain methods)
 MP (exp database): -26 deg C
 BP (exp database): 240.6 deg C
 VP (exp database): 3.67E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.141
 log Kow used: 5.20 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.8892 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.35E-002 atm-m3/mole
 Group Method: 4.66E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.811E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.20 (KowWin est)
 Log Kaw used: 0.137 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.063
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7730
 Biowin2 (Non-Linear Model) : 0.9150
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1122 (weeks )
 Biowin4 (Primary Survey Model) : 3.8653 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6386
 Biowin6 (MITI Non-Linear Model): 0.7986
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6727
 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): 4.89 Pa (0.0367 mm Hg)
 Log Koa (Koawin est ): 5.063
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.13E-007 
 Octanol/air (Koa) model: 2.84E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.21E-005 
 Mackay model : 4.9E-005 
 Octanol/air (Koa) model: 2.27E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 52.6682 E-12 cm3/molecule-sec
 Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.437 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.56E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3179
 Log Koc: 3.502 

 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 = 2.301 (BCF = 200)
 log Kow used: 5.20 (estimated)

 Volatilization from Water:
 Henry LC: 0.0466 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.364 hours
 Half-Life from Model Lake : 125.6 hours (5.233 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 96.73 percent
 Total biodegradation: 0.26 percent
 Total sludge adsorption: 57.62 percent
 Total to Air: 38.84 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.699 4.87 1000 
 Water 12.6 360 1000 
 Soil 64.8 720 1000 
 Sediment 21.9 3.24e+003 0 
 Persistence Time: 475 hr

Click to predict properties on the Chemicalize site

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decylthiol C10H22S structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Freezing Point:

Experimental Gravity:

Experimental Refraction Index:

Experimental Solubility:

Appearance:

Safety:

First-Aid:

Exposure Routes:

Symptoms:

Target Organs:

Incompatibility:

Personal Protection:

Exposure Limits:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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