4-Methylpentan-2-ol C6H14O structure – Flashcards
Flashcard maker : Michael Seabolt
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Vapor Pressure:
- Experimental Flash Point:
- Experimental Freezing Point:
- Experimental Gravity:
- Experimental Refraction Index:
- Experimental Solubility:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Retention Index (Kovats):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
| Molecular Formula | C6H14O |
| Average mass | 102.175 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 133.5±8.0 °C at 760 mmHg |
| Flash Point | 41.1±0.0 °C |
| Molar Refractivity | 31.3±0.3 cm3 |
| Polarizability | 12.4±0.5 10-24cm3 |
| Surface Tension | 25.4±3.0 dyne/cm |
| Molar Volume | 125.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
-
Experimental Melting Point:
-90 °C Alfa Aesar -90 °C Oxford University Chemical Safety Data (No longer updated) More details -90 °C Jean-Claude Bradley Open Melting Point Dataset 15489, 20518 -90 °C Alfa Aesar A13435 -
Experimental Boiling Point:
131-133 °C Alfa Aesar 271 F (132.7778 °C)
NIOSH SA7350000132 °C Oxford University Chemical Safety Data (No longer updated) More details 131.7 °C Arkema
[ARK104]131-133 °C Alfa Aesar A13435 -
Experimental Vapor Pressure:
3 mmHg NIOSH SA7350000 -
Experimental Flash Point:
41 °C Alfa Aesar 106 F (41.1111 °C)
NIOSH SA735000041 °C Alfa Aesar 41 °F (5 °C)
Alfa Aesar A1343543 °C LabNetwork LN00195504 -
Experimental Freezing Point:
-130 F (-90 °C)
NIOSH SA7350000 -
Experimental Gravity:
20 g/mL Merck Millipore 1613 0.807 g/mL Arkema
[ARK104]20 g/l Merck Millipore 1613, 805804 0.806 g/mL Alfa Aesar A13435 -
Experimental Refraction Index:
1.411 Alfa Aesar A13435 -
Experimental Solubility:
2% NIOSH SA7350000
-
- Miscellaneous
-
Appearance:
Colorless liquid with a mild odor. NIOSH SA7350000 colourless liquid Oxford University Chemical Safety Data (No longer updated) More details -
Stability:
Stable. Flammable. Incompatible with oxidizing agents,acids, acid chlorides. Oxford University Chemical Safety Data (No longer updated) More details -
Toxicity:
ORL-RAT LD50 2590 mg kg-1, SKN-RBT LD50 3560 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details -
Safety:
10/1/1937 12:00:00 AM Alfa Aesar A13435 10-37 Alfa Aesar A13435 24/25 Alfa Aesar A13435 3 Alfa Aesar A13435 DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A13435 H226-H335 Alfa Aesar A13435 Oct-37 Alfa Aesar A13435 P262 Alfa Aesar A13435 Safety glasses, good ventilation. Keep away fromsources of ignition. Oxford University Chemical Safety Data (No longer updated) More details Warning Alfa Aesar A13435 -
First-Aid:
Eye: Irrigate immediately Skin: Water flush promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH SA7350000 -
Exposure Routes:
inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH SA7350000 -
Symptoms:
Irritation eyes, skin; headache, drowsiness; dermatitis; in animals: narcosis NIOSH SA7350000 -
Target Organs:
Eyes, skin, central nervous system NIOSH SA7350000 -
Incompatibility:
Strong oxidizers NIOSH SA7350000 -
Personal Protection:
Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation NIOSH SA7350000 -
Exposure Limits:
NIOSH REL : TWA 25 ppm (100 mg/m 3 ) ST 40 ppm (165 mg/m 3 ) [skin] OSHA PEL ?: TWA 25 ppm (100 mg/m 3 ) [skin] NIOSH SA7350000
-
- Gas Chromatography
-
Retention Index (Kovats):
716 (estimated with error: 41) NIST Spectra mainlib_19894, replib_227834, replib_333936 774.4 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 108112; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Boneva, S., Gas Chromatographic Retention Indices for C6 Alkanols on OV-101 and Carbowax 20M Capillary Columns, Chromatographia, 23(1), 1987, 50-52.) NIST Spectra nist ri 775.5 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 90 C; CAS no: 108112; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Boneva, S., Gas Chromatographic Retention Indices for C6 Alkanols on OV-101 and Carbowax 20M Capillary Columns, Chromatographia, 23(1), 1987, 50-52.) NIST Spectra nist ri 729 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 108112; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri 736 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 108112; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri 1203 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Start T: 80 C; CAS no: 108112; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Boneva, S., Gas Chromatographic Retention Indices for C6 Alkanols on OV-101 and Carbowax 20M Capillary Columns, Chromatographia, 23(1), 1987, 50-52.) NIST Spectra nist ri 1204 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Start T: 90 C; CAS no: 108112; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Boneva, S., Gas Chromatographic Retention Indices for C6 Alkanols on OV-101 and Carbowax 20M Capillary Columns, Chromatographia, 23(1), 1987, 50-52.) NIST Spectra nist ri -
Retention Index (Normal Alkane):
744 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 108112; 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: 108112; 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: 108112; 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 748 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 108112; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri 758 (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: 35 C; End T: 200 C; Start time: 5 min; CAS no: 108112; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Isidorov, V.; Purzynska, A.; Modzelewska, A.; Serowiecka, M., Distribution coefficients of aliphatic alcohols, carbonyl compounds and esters between air and Carboxen/polydimethylsiloxane fiber coating, Anal. Chim. Acta., 560, 2006, 103-109., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 108112; Active phase: OV-101; Data type: Normal alkane RI; Authors: Anker, L.S.; Jurs, P.C.; Edwards, P.A., Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups, Anal. Chem., 62, 1990, 2676-2684., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 108112; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri 746.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 108112; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri 737 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 108112; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Castellote, A.I.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; Lopez-Tamames, E., Analysis of virgin olive oil volatile compounds by headspace solid-phase microextraction coupled to gas chromatography with mass spectrometric and flame ionization detection, J. Chromatogr. A, 983, 2003, 19-33., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 108112; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; Lopez-Tamames, E., Solid-phase microextraction in the analysis of virgin olive oil volatile fraction: characterization of virgin olive oils from two distinct geographical areas of Northern Italy, J. Agric. Food Chem., 51, 2003, 6572-6577.) NIST Spectra nist ri 756 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 108112; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., The Principle of Structural Analogy in the Calculation of Gas Chromatographic Retention Indices using Physico-Chemical Constants of Organic Compounds, Zh. Anal. Khim. (Rus.), 53(1), 1998, 43-49, In original 43-49.) NIST Spectra nist ri 790 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35 0C (1 min) ^ 120 0C/min -> 60 0C ^ 2 0C/min -> 280 0C; CAS no: 108112; Active phase: MDN-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Turchimi, G.N.; Mentasti, T.; Carpino, F.; Panseri, S.; Moretti, V.M.; Valfre, F., Effects of dietary lipid sources on flavour volatile compounds of brown trout (Salmo trurra L.) fillet, J. Appl. Ichtyol., 20, 2004, 71-75.) NIST Spectra nist ri 1163 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 70C(1min) => 3C/min => 142C => 5C/min => 225C(10min); CAS no: 108112; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Echeverria, G.; Correa, E.; Ruiz-Altisent, M.; Graell, J.; Puy, J.; Lopez, L., Characterization of Fuji apples from different harvest dates and storage conditions from measurements of volatiles by gas chromatography and electronic nose, J. Agric. Food Chem., 52, 2004, 3069-3076., Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 70C(1min) =>3C/min =>142C =>5C/min =>225C (10min); CAS no: 108112; Active phase: HP-FFAP; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Echeverria, G.; Fuentes, M.T.; Graell, J.; Lopez, M.L., Relationships between volatile production, fruit quality and sensory evaluation of Fuji apples stored in different atmospheres by means of multivariate analysis, J. Sci. Food Agric., 84, 2003, 5-20., Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 70C(1min) =>3C/min =>142C =>5C/min =>225C(10min); CAS no: 108112; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Lopez, M.L.; Villatoro, C.; Fuentes, T.; Graell, J.; Lara, I.; Echeverria, G., Volatile compounds, quality parameters and consumer acceptance of ‘Pink Lady(R)’ apples stored in different conditions, Postharvest Biol. Technol., 43, 2007, 55-66.) NIST Spectra nist ri 1184 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 108112; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri 1172 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 108112; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Castellote, A.I.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; Lopez-Tamames, E., Analysis of virgin olive oil volatile compounds by headspace solid-phase microextraction coupled to gas chromatography with mass spectrometric and flame ionization detection, J. Chromatogr. A, 983, 2003, 19-33.) NIST Spectra nist ri 1167 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 108112; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; Lopez-Tamames, E., Solid-phase microextraction in the analysis of virgin olive oil volatile fraction: characterization of virgin olive oils from two distinct geographical areas of Northern Italy, J. Agric. Food Chem., 51, 2003, 6572-6577.) NIST Spectra nist ri 1170 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 180 C; End time: 20 min; Start time: 5 min; CAS no: 108112; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Galindo-Cuspinera, V.; Lubran, M.B.; Rankin, S.A., Comparison of volatile compounds in water- and oil-soluble annatto (Bixa orellana L.) extracts, J. Agric. Food Chem., 50, 2002, 2010-2015.) NIST Spectra nist ri 1165 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 70C (1min) =>3C/min => 142C (2min) => 25C/min =>230C (5min); CAS no: 108112; Active phase: FFAP; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Lopez, M.L.; Lavilla, T.; Recasens, I.; Riba, M.; Vendrell, M., Influence of different oxygen and carbon dioxide concentrations during storage on production of volatile compounds by Starking delicious apples, J. Agric. Food Chem., 46(2), 1998, 634-643., Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 70C(1min) => 3C/min =>142C(2min)=> 25C/min=>230C(5min); CAS no: 108112; Active phase: FFAP; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Lopez, M.L.; Lavilla, M.T.; Recasens, I.; Graell, J.; Vendrell, M., Changes in aroma quality of ‘Golden Delicious’ apples after storage at different oxygen and carbon dioxide concentrations, J. Sci. Food Agric., 80, 2000, 311-324.) NIST Spectra nist ri 1168 (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: 40 C; End T: 200 C; Start time: 2 min; CAS no: 108112; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Umano, K.; Nakahara, K.; Shoji, A.; Shibamoto, T., Aroma chemicals isolated and identified from leaves of aloe arborescens Mill. Var. natalensis Berger, J. Agric. Food Chem., 47, 1999, 3702-3705., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 220 C; CAS no: 108112; Active phase: BP-20; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bignell, C.M.; Dunlop, P.J.; Brophy, J.J., Volatile leaf oils of some South-Western and Southern Australian species of the genus Eucalyptus (Series I). Part XVI: Subgenus symphyomyrtus, section bisectaria, series cneorifoliae, series porantherae and series falcatae, Flavour Fragr. J., 12, 1997, 261-267., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 220 C; CAS no: 108112; Active phase: BP-20; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bignell, C.M.; Dunlop, P.J.; Brophy, J.J., Volatile leaf oils of some south-western and southern Australian speices of the genus Eucalyptus (Series I). Part XVIII. A. Subgenus monocalyptus. B. Subgenus Symphyomyrtus: (i) section Guilfoyleanae; (ii) section bisectaria, series accedentes, series occidentales, series levispermae, series loxophlebae, series macrocarpae, series orbifoliae, series calycogonae; (iii) section dumaria, series incrassatae and series ovulares, Flavour Fragr. J., 12, 1997, 423-432.) NIST Spectra nist ri -
Retention Index (Linear):
760 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 108112; Active phase: Methyl Silicone; Carrier gas: N2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Sumathykutty, M.A.; Rao, J.M.; Padmakumari, K.P.; Narayanan, C.S., Essential oil constituents of some Piper species, Flavour Fragr. J., 14, 1999, 279-282.) NIST Spectra nist ri 757 (Program type: Complex; Column… (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 108112; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri 758 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 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: 2 min; CAS no: 108112; Active phase: SPB-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Engel, E.; Ratel, J., Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication, J. Chromatogr. A, 1154, 2007, 331-341.) NIST Spectra nist ri 759.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 108112; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri 1171 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min)=;3C/min =;134C=;20C/min =;250C(3.2min); CAS no: 108112; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Howard, K.L.; Mike, J.H.; Riesen, R., Validation of a Solid-Phase Microextraction Method for Headspace Analysis of Wine Aroma Components, Am. J. Enol. Vitic, 56(1), 2005, 37-45.) NIST Spectra nist ri 1181 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 108112; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri 1167 (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: 40 C; End T: 175 C; End time: 20 min; Start time: 5 min; CAS no: 108112; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tanchotikul, U.; Hsieh, T.C.-Y., Volatile Flavor Components in Crayfish Waste, J. Food Sci., 54(6), 1989, 1515-1520.) NIST Spectra nist ri 1173 (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: 40 C; End T: 175 C; End time: 20 min; Start time: 5 min; CAS no: 108112; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tanchotikul, U.; Hsieh, T.C.-Y., Volatile Flavor Components in Crayfish Waste, J. Food Sci., 54(6), 1989, 1515-1520.) 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: | 133.5±8.0 °C at 760 mmHg |
| Vapour Pressure: | 3.7±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 43.2±6.0 kJ/mol |
| Flash Point: | 41.1±0.0 °C |
| Index of Refraction: | 1.412 |
| Molar Refractivity: | 31.3±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.57 |
| ACD/LogD (pH 5.5): | 1.61 |
| ACD/BCF (pH 5.5): | 9.82 |
| ACD/KOC (pH 5.5): | 178.61 |
| ACD/LogD (pH 7.4): | 1.61 |
| ACD/BCF (pH 7.4): | 9.82 |
| ACD/KOC (pH 7.4): | 178.61 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 12.4±0.5 10-24cm3 |
| Surface Tension: | 25.4±3.0 dyne/cm |
| Molar Volume: | 125.8±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) = 1.68Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 124.88 (Adapted Stein & Brown method)
Melting Pt (deg C): -62.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.74 (Mean VP of Antoine & Grain methods)
MP (exp database): -90 deg C
BP (exp database): 131.6 deg C
VP (exp database): 5.30E+00 mm Hg at 25 deg CWater Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.38e+004
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