Home Page Flashcards Cyclohexyl isothiocyanate C7H11NS structure - Flashcards

Cyclohexyl isothiocyanate C7H11NS structure – Flashcards

Flashcard maker : Malcolm Bright

Contents

Experimental Boiling Point:
Experimental LogP:
Experimental Flash Point:
Experimental Gravity:
Experimental Refraction Index:
Safety:
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₇H₁₁NS
Average mass	141.234 Da
Density	1.1±0.1 g/cm³
Boiling Point	219.0±0.0 °C at 760 mmHg
Flash Point	95.6±0.0 °C
Molar Refractivity	42.6±0.5 cm³
Polarizability	16.9±0.5 10^-24cm³
Surface Tension	36.2±7.0 dyne/cm
Molar Volume	129.8±7.0 cm³

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

Experimental Physico-chemical Properties

Experimental Boiling Point:

219 °C Alfa Aesar

219 °C Matrix Scientific

219 °C Alfa Aesar A15585

219 °C Matrix Scientific 056556

219 °C SynQuest 73685, 7268-1-05

220 °C Oakwood
[008784]

220 °C LabNetwork LN00167154

Experimental LogP:

2.998 Vitas-M STL146442
Experimental Flash Point:

95 °C Alfa Aesar

95 °C Alfa Aesar

95 °F (35 °C)
Alfa Aesar A15585

95 °C LabNetwork LN00167154
Experimental Gravity:

1.033 g/mL Alfa Aesar A15585

1 g/mL Matrix Scientific 056556

1 g/mL SynQuest 7268-1-05

1 g/mL Oakwood
[008784]

1 g/mL Fluorochem

1 g/l Fluorochem 008784
Experimental Refraction Index:

1.538 Alfa Aesar A15585

Miscellaneous

Safety:

20/21/22-34 Alfa Aesar A15585

26-36/37/39-45 Alfa Aesar A15585

8 Alfa Aesar A15585

Danger Alfa Aesar A15585

DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar A15585

DANGER: CORROSIVE, POISON, irritates skin and eyes Alfa Aesar A15585

H331-H314-H302-H312 Alfa Aesar A15585

IRRITANT-HARMFUL, CORROSIVE Matrix Scientific 056556

P280-P305+P351+P338-P308+P313 Alfa Aesar A15585

Gas Chromatography

Retention Index (Normal Alkane):

1231 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; Start time: 2 min; CAS no: 1122823; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rapior, S.; Breheret, S.; Talou, T.; Bessiere, J.-M., Volatile flavor constituents of fresh Marasmius alliaceus (garlic Marasmius), J. Agric. Food Chem., 45, 1997, 820-825.) NIST Spectra nist ri

1260 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(10min)=>5C/min=>200C=>20C/min=>250C(5min); CAS no: 1122823; Active phase: HP-5; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Garcia-Estaban, M.; Ansorena, D.; Astiasaran, I.; Martin, D.; Ruiz, J., Comparison of simultaneous distillation extraction (SDE) and solid-phase microextraction (SPME) for the analysis of volatile compounds in dry-cured ham, J. Sci. Food Agric., 84, 2004, 1364-1370.) NIST Spectra nist ri

1251.4 (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: 15 K/min; Start T: 60 C; End T: 270 C; End time: 5 min; CAS no: 1122823; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rohrbaugh, D.K., Characterization of equimolar VX-water reaction product by gas chromatography-mass spectrometry, J. Chromatogr. A, 809, 1998, 131-139.) NIST Spectra nist ri

1666 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 210 C; CAS no: 1122823; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Iwatsuki, K.; Mizota, Y.; Kubota, T.; Nishimura, O.; Masuda, H.; Sotoyama, K.; Tomita, M., Aroma extract dilution analysis. Evluation of aroma of pasteurized and UHT processed milk by aroma extract dilution analysis, Nippon Shokuhin Kagaku Kogaku Kaishi, 46(9), 1999, 587-597.) NIST Spectra nist ri

Retention Index (Linear):

1667 (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: 50 C; End T: 230 C; End time: 60 min; CAS no: 1122823; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Yoshimura, Y.; Yoshimura, T.; Noda, K.; Osajima, Y., Volatile flavor compounds of sweetened condensed milk, J. Food Sci., 66(6), 2001, 804-807.) NIST Spectra nist ri

1660 (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: 50 C; End T: 230 C; CAS no: 1122823; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of the odor concentrates by SDE and adsorptive column method from green tea infusion, J. Agric. Food Chem., 43, 1995, 1616-1620.) NIST Spectra nist ri

1670 (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: 50 C; End T: 230 C; End time: 60 min; CAS no: 1122823; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Volatile flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 984-988., 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: 50 C; End T: 230 C; End time: 60 min; CAS no: 1122823; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Off-flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 1323-1327.) NIST Spectra nist ri

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

Density:	1.1±0.1 g/cm³
Boiling Point:	219.0±0.0 °C at 760 mmHg
Vapour Pressure:	0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization:	43.7±3.0 kJ/mol
Flash Point:	95.6±0.0 °C
Index of Refraction:	1.571
Molar Refractivity:	42.6±0.5 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	3.00
ACD/LogD (pH 5.5):	3.14
ACD/BCF (pH 5.5):	144.02
ACD/KOC (pH 5.5):	1220.72
ACD/LogD (pH 7.4):	3.14
ACD/BCF (pH 7.4):	144.02
ACD/KOC (pH 7.4):	1220.72
Polar Surface Area:	44 Å²
Polarizability:	16.9±0.5 10^-24cm³
Surface Tension:	36.2±7.0 dyne/cm
Molar Volume:	129.8±7.0 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) = 3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 209.92 (Adapted Stein & Brown method)
 Melting Pt (deg C): 3.44 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.131 (Mean VP of Antoine & Grain methods)
 BP (exp database): 220 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 74.03
 log Kow used: 3.57 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 386.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.65E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.288E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.57 (KowWin est)
 Log Kaw used: -0.636 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.206
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6803
 Biowin2 (Non-Linear Model) : 0.7317
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8871 (weeks )
 Biowin4 (Primary Survey Model) : 3.6440 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4031
 Biowin6 (MITI Non-Linear Model): 0.3779
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2755
 Ready Biodegradability Prediction: NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 16.3 Pa (0.122 mm Hg)
 Log Koa (Koawin est ): 4.206
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.84E-007 
 Octanol/air (Koa) model: 3.94E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.66E-006 
 Mackay model : 1.48E-005 
 Octanol/air (Koa) model: 3.16E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.0003 E-12 cm3/molecule-sec
 Half-Life = 1.070 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 12.835 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.07E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 75.83
 Log Koc: 1.880 

 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 = 2.049 (BCF = 111.8)
 log Kow used: 3.57 (estimated)

 Volatilization from Water:
 Henry LC: 0.00565 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.336 hours
 Half-Life from Model Lake : 114.2 hours (4.759 days)

 Removal In Wastewater Treatment:
 Total removal: 71.67 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 10.06 percent
 Total to Air: 61.52 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.69 25.7 1000 
 Water 21.5 360 1000 
 Soil 71.7 720 1000 
 Sediment 1.1 3.24e+003 0 
 Persistence Time: 292 hr

Click to predict properties on the Chemicalize site

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Cyclohexyl isothiocyanate C7H11NS structure – Flashcards

Experimental Boiling Point:

Experimental LogP:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Safety:

Retention Index (Normal Alkane):

Retention Index (Linear):

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