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Hexane C6H14 structure – Flashcards

Flashcard maker : Ruth Jones

Molecular Formula	C₆H₁₄
Average mass	86.175 Da
Density	0.7±0.1 g/cm³
Boiling Point	68.5±3.0 °C at 760 mmHg
Flash Point	-23.3±0.0 °C
Molar Refractivity	29.8±0.3 cm³
Polarizability	11.8±0.5 10^-24cm³
Surface Tension	20.3±3.0 dyne/cm
Molar Volume	127.6±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

-95 °C TCI H1197

-95 °C Alfa Aesar

-95 °C Indofine
[05-0600]
,
[05-0600]

-95 °C Oxford University Chemical Safety Data (No longer updated) More details

-95.3 °C Jean-Claude Bradley Open Melting Point Dataset 16675, 20434

-95.15 °C Jean-Claude Bradley Open Melting Point Dataset 28176

-95 °C Jean-Claude Bradley Open Melting Point Dataset 13226, 15847, 8066

-95 °C Alfa Aesar 19353, 33321, 43263, 42100, 47104, 32454, 39199, 41727, L09938

-95 °C SynQuest 1100-1-06, 1100-1-18

-95 °C (Literature) LabNetwork LN00163099

-95 °C Indofine
[05-0600]
,
[05-0600]
,
[05-0600]

-93.5 °C FooDB FDB000765

Experimental Boiling Point:

65-70 °C Alfa Aesar

69 °C Alfa Aesar

156 F (68.8889 °C)
NIOSH MN9275000

69 °C Oxford University Chemical Safety Data (No longer updated) More details

65-70 °C Alfa Aesar 19353, 32454, 33321

69 °C Alfa Aesar 19353, 33321, 43263, 42100, 47104, 32454, 39199, 41727, L09938

68-70 °C SynQuest 1100-1-06, 1100-1-18

69 °C SynQuest 1100-1-06, 1100-1-18

69 °C (Literature) LabNetwork LN00163099

68.95 °C FooDB FDB000765

Experimental Ionization Potent:

10.18 Ev NIOSH MN9275000
Experimental Vapor Pressure:

124 mmHg NIOSH MN9275000

5.2 mmHg SynQuest 1100-1-06, 1100-1-18

Experimental Flash Point:

-23 °C Alfa Aesar

-7 F (-21.6667 °C)
NIOSH MN9275000

-10 F (-23.3333 °C)
Oxford University Chemical Safety Data (No longer updated) More details

-23 °C Alfa Aesar

-23 °F (-30.5556 °C)
Alfa Aesar 43263, 42100, 47104, 32454, 39199, 41727, L09938

-23 °C SynQuest 1100-1-06, 1100-1-18

-26 °C SynQuest 1100-1-06, 1100-1-18

-25.5 °C LabNetwork LN00163099

Experimental Freezing Point:

-219 F (-139.4444 °C)
NIOSH MN9275000

Experimental Gravity:

0.67 g/mL Alfa Aesar 19353, 32454, 33321

25 g/mL SynQuest 1100-1-06, 1100-1-18

0.659 g/mL Alfa Aesar 19353, 33321, 43263, 42100, 47104, 32454, 39199, 41727, L09938

0.672 g/mL SynQuest 1100-1-06, 1100-1-18

0.659 g/mL SynQuest 1100-1-06, 1100-1-18

Experimental Refraction Index:

1.375 Alfa Aesar L09938, 43263, 42100, 41727, 39199, 32454

1.3788 Alfa Aesar 33321, 22910, 19353

1.379 SynQuest 1100-1-06, 1100-1-18

1.375 SynQuest 1100-1-06, 1100-1-18

25 FooDB FDB000765
Experimental Solubility:

0.002% NIOSH MN9275000

-3.84 Egon Willighagen http://dx.doi.org/10.1021/ci050282s

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  -95 °C J&K Scientific 133516, 990977, 106290, 208930
  
  -95 °C TCI
  
  -95 °C TCI H1197

Miscellaneous

Appearance:

Colorless liquid with a gasoline-like odor. NIOSH MN9275000

colourless liquid Oxford University Chemical Safety Data (No longer updated) More details

Stability:

Stable. Incompatible with oxidizing agents, chlorine, fluorine,magnesium perchlorate. Highly flammable. Readily forms explosivemixtures with air. Note low flash point. Oxford University Chemical Safety Data (No longer updated) More details

Toxicity:

ORL-RAT LD50 28700 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

Safety:

11-38-48/20-62-51/53-65-67 Alfa Aesar 32454, 39199, 41727, 42100, 43263, 47104, L09938, 19353, 33321

2-9-16-29-33-36/37-61-62 Alfa Aesar 43263

3 Alfa Aesar 32454, 39199, 41727, 42100, 43263, 47104, L09938

7/9-16-23-26-33-36/37-57-60-62 Alfa Aesar 32454, 19353, 33321

9-16-23-26-33-36/37-57-60-62 Alfa Aesar 32454, 39199, 41727, 42100, 43263, 47104

9-16-29-33-36/37-61-62 Alfa Aesar 32454, 39199, 41727, 42100, 43263, 47104, L09938, 19353, 33321

Danger Alfa Aesar 32454, 39199, 41727, 42100, 43263, 47104, L09938

DANGER: FLAMMABLE, causes CNS effects, irritates skin & eyes Alfa Aesar 32454, 39199, 41727, 42100, 43263, L09938, 19353, 22910, 33321

FLAMMABLE / HARMFUL TO THE ENVIRONMENT / HARMFUL / IRRITANT Alfa Aesar L09938

H225-H304-H361f-H373-H315-H336-H411 Alfa Aesar 32454, 39199, 41727, 42100, 43263, 47104, L09938

P210-P260-P301+P310-P303+P361+P353-P405-P501a Alfa Aesar 32454, 39199, 41727, 42100, 43263, 47104, L09938

R11,R38,R48/20,R51/53,R62,R65,R67 SynQuest 1100-1-18, 1100-1-06

S9,S16,S29,S33,S36/37/39,S61,S62 SynQuest 1100-1-18, 1100-1-06

Safety glasses. Effective ventilation. Remove sources of ignition from the working area. Oxford University Chemical Safety Data (No longer updated) More details

TBC SynQuest 1100-1-18, 1100-1-06

First-Aid:

Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH MN9275000
Exposure Routes:

inhalation, ingestion, skin and/or eye contact NIOSH MN9275000
Symptoms:

Irritation eyes, nose; nausea, headache; peripheral neuropathy: numb extremities, muscle weakness; dermatitis; dizziness; chemical pneumonitis (aspiration liquid) NIOSH MN9275000
Target Organs:

Eyes, skin, respiratory system, central nervous system, peripheral nervous system NIOSH MN9275000
Incompatibility:

Strong oxidizers NIOSH MN9275000
Personal Protection:

Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation NIOSH MN9275000
Exposure Limits:

NIOSH REL : TWA 50 ppm (180 mg/m 3 ) OSHA PEL ?: TWA 500 ppm (1800 mg/m 3 ) NIOSH MN9275000

Gas Chromatography

Retention Index (Kovats):

618 (estimated with error: 39) NIST Spectra mainlib_19379, replib_291337, replib_61280

Retention Index (Normal Alkane):

600 (Column class: All column type… (show more) s; CAS no: 110543; Data type: Normal alkane RI value specified by scale definition; Authors: von Kovats, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 41(7), 1958, 1915-1932.) NIST Spectra nist ri

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

Density:	0.7±0.1 g/cm³
Boiling Point:	68.5±3.0 °C at 760 mmHg
Vapour Pressure:	150.9±0.1 mmHg at 25°C
Enthalpy of Vaporization:	28.9±0.0 kJ/mol
Flash Point:	-23.3±0.0 °C
Index of Refraction:	1.384
Molar Refractivity:	29.8±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	3.94
ACD/LogD (pH 5.5):	3.64
ACD/BCF (pH 5.5):	344.21
ACD/KOC (pH 5.5):	2277.53
ACD/LogD (pH 7.4):	3.64
ACD/BCF (pH 7.4):	344.21
ACD/KOC (pH 7.4):	2277.53
Polar Surface Area:	0 Å²
Polarizability:	11.8±0.5 10^-24cm³
Surface Tension:	20.3±3.0 dyne/cm
Molar Volume:	127.6±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) = 3.29

 Log Kow (Exper. database match) = 3.90

 Exper. Ref: Hansch,C et al. (1995)
 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):

 Boiling Pt (deg C): 71.53 (Adapted Stein & Brown method)

 Melting Pt (deg C): -93.84 (Mean or Weighted MP)

 VP(mm Hg,25 deg C): 150 (Mean VP of Antoine & Grain methods)

 MP (exp database): -95.3 deg C

 BP (exp database): 68.7 deg C

 VP (exp database): 1.51E+02 mm Hg at 25 deg C
 Water Solubility Estimate from Log Kow (WSKOW v1.41):

 Water Solubility at 25 deg C (mg/L): 17.24

 log Kow used: 3.90 (expkow database)

 no-melting pt equation used

 Water Sol (Exper. database match) = 9.5 mg/L (25 deg C)

 Exper. Ref: MCAULIFFE,C (1966)
 Water Sol Estimate from Fragments:

 Wat Sol (v1.01 est) = 7.811 mg/L

 Wat Sol (Exper. database match) = 9.50

 Exper. Ref: MCAULIFFE,C (1966)
 ECOSAR Class Program (ECOSAR v0.99h):

 Class(es) found:

 Neutral Organics
 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:

 Bond Method : 1.71E+000 atm-m3/mole

 Group Method: 1.69E+000 atm-m3/mole

 Exper Database: 1.80E+00 atm-m3/mole

 Henrys LC [VP/WSol estimate using EPI values]: 9.866E-001 atm-m3/mole
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

 Log Kow used: 3.90 (exp database)

 Log Kaw used: 1.867 (exp database)

 Log Koa (KOAWIN v1.10 estimate): 2.033

 Log Koa (experimental database): 2.400
 Probability of Rapid Biodegradation (BIOWIN v4.10):

 Biowin1 (Linear Model) : 0.8149

 Biowin2 (Non-Linear Model) : 0.9741

 Expert Survey Biodegradation Results:

 Biowin3 (Ultimate Survey Model): 3.3071 (days-weeks )

 Biowin4 (Primary Survey Mo

Hexane C6H14 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Ionization Potent:

Experimental Vapor Pressure:

Experimental Flash Point:

Experimental Freezing Point:

Experimental Gravity:

Experimental Refraction Index:

Experimental Solubility:

Predicted Melting Point:

Appearance:

Stability:

Toxicity:

Safety:

First-Aid:

Exposure Routes:

Symptoms:

Target Organs:

Incompatibility:

Personal Protection:

Exposure Limits:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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