Bis(2-ethylhexyl) phthalate C24H38O4 structure – Flashcards
Flashcard maker : Sarah Adrian
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Vapor Pressure:
- Experimental Flash Point:
- Experimental Freezing Point:
- Experimental Gravity:
- Experimental Refraction Index:
- Appearance:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Retention Index (Kovats):
- Retention Index (Lee):
- Retention Index (Normal Alkane):
- Retention Index (Linear):
| Molecular Formula | C24H38O4 |
| Average mass | 390.556 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 384.9±10.0 °C at 760 mmHg |
| Flash Point | 207.2±0.0 °C |
| Molar Refractivity | 114.6±0.3 cm3 |
| Polarizability | 45.4±0.5 10-24cm3 |
| Surface Tension | 35.4±3.0 dyne/cm |
| Molar Volume | 397.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
-
Experimental Melting Point:
-55 °C Alfa Aesar -50 °C Jean-Claude Bradley Open Melting Point Dataset 14725 -55 °C Jean-Claude Bradley Open Melting Point Dataset 26813, 6537 -55 °C Alfa Aesar A10415 -50 °C LabNetwork LN00199675 -
Experimental Boiling Point:
230 deg C / 5 mm (459.846 °C / 760 mmHg)
Alfa Aesar727 F (386.1111 °C)
NIOSH TI0350000230 °C / 5 mm (459.846 °C / 760 mmHg)
Alfa Aesar A10415386 °C (Literature) LabNetwork LN00199675 -
Experimental Vapor Pressure:
<0.01 mmHg NIOSH TI0350000 -
Experimental Flash Point:
207 °C Alfa Aesar 207 °F (97.2222 °C)
Alfa Aesar A10415218 °C LabNetwork LN00199675 -
Experimental Freezing Point:
-58 F (-50 °C)
NIOSH TI0350000 -
Experimental Gravity:
20 g/mL Merck Millipore 3101 20 g/l Merck Millipore 3101, 821874 0.985 g/mL Alfa Aesar A10415 -
Experimental Refraction Index:
1.486 Alfa Aesar A10415
-
- Miscellaneous
-
Appearance:
Colorless, oily liquid with a slight odor. NIOSH TI0350000 -
Safety:
53-45 Alfa Aesar A10415 60-61 Alfa Aesar A10415 Danger Alfa Aesar A10415 H360FD Alfa Aesar A10415 P281-P201-P202-P308+P313-P405-P501a Alfa Aesar A10415 WARNING: Causes CNS injury, birth defects, irritation Alfa Aesar A10415 WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A10415 -
First-Aid:
Eye: Irrigate immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH TI0350000 -
Exposure Routes:
inhalation, ingestion, skin and/or eye contact NIOSH TI0350000 -
Symptoms:
Irritation eyes, mucous membrane; in animals: liver damage; teratogenic effects; [potential occupational carcinogen] NIOSH TI0350000 -
Target Organs:
Eyes, respiratory system, central nervous system, liver, reproductive system, gastrointestinal tract Cancer Site [in animals: liver tumors] NIOSH TI0350000 -
Incompatibility:
Nitrates; strong oxidizers, acids & alkalis NIOSH TI0350000 -
Personal Protection:
Skin: No recommendation Eyes: No recommendation Wash skin: No recommendation Remove: No recommendation Change: No recommendation NIOSH TI0350000 -
Exposure Limits:
NIOSH REL : Ca TWA 5 mg/m 3 ST 10 mg/m 3 See Appendix A OSHA PEL ?: TWA 5 mg/m 3 NIOSH TI0350000
-
- Gas Chromatography
-
Retention Index (Kovats):
2704 (estimated with error: 47) NIST Spectra mainlib_229113, replib_132978, replib_368499, replib_379563 2492.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 117817; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri 2507 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 117817; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri 2509 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 250 C; CAS no: 117817; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.39 um; Data type: Kovats RI; Authors: Friocourt, M.P.; Berthou, F.; Picart, D.; Dreano, Y.; Floch, H.H., Glass Capillary Column Gas Chromatography of Phthalate Esters, J. Chromatogr., 172, 1979, 261-271.) NIST Spectra nist ri -
Retention Index (Lee):
418.6 (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: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 117817; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Johnson, C.I.; Urso, A.; Geleta, L., Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 – Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27.) NIST Spectra nist ri 418.7 (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: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 117817; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Johnson, C.I.; Urso, A.; Geleta, L., Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 – Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27.) NIST Spectra nist ri 406.14 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 117817; Active phase: Methyl Silicone; Data type: Lee RI; Authors: Eckel, W.P.; Ross, B.; Isensee, R.K., Pentobarbital found in ground water, Ground Water, 31(5), 1993, 801-804.) NIST Spectra nist ri 406.15 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 117817; Active phase: Methyl Silicone; Data type: Lee RI; Authors: Eckel, W.P.; Ross, B.; Isensee, R.K., Pentobarbital found in ground water, Ground Water, 31(5), 1993, 801-804.) NIST Spectra nist ri 402.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 117817; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri -
Retention Index (Normal Alkane):
2488 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 117817; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri 2498 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 117817; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri 2516.7 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 117817; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri 2507 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 117817; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri 2509 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 117817; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) NIST Spectra nist ri 2550 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (3 min) ^ 6 0C/min -> 150 0C (1 min) ^ 10 0C/min -> 250 0C (10 min); CAS no: 117817; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Xian, Q.-M.; Chen, H.-D.; Zou, H.-H., Allelopathic activity of volatile substance from submerged macrophytes on Microcystin aeruginosa, Acta Ecologica Sinica, 26(11), 2006, 3549-3554.) NIST Spectra nist ri 2519 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(5min) =>3C/min =>120C (2min) =>2C/min =>200C (2min) =>3C/min =>320C; CAS no: 117817; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Yasar, A.; Ucuncu, O.; Gulec, C.; Inceer, H.; Ayaz, S.; Yayh, N., GC-MS analysis of chloroform extracts in flowers, stems, and roots of Tripleurospermum callosum, Pharm. Biol., 43(2), 2005, 108-112.) NIST Spectra nist ri 2527.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(5min) =>4C/min => 230C(20min)=> 5C/min => 280C (5min); CAS no: 117817; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gao, H.; Zhao, T.; Kong, Q.; Chen, X.; Hu, Z., Analysis of unknown organic pollutants in sewage by solid-phase extraction combined with gas chromatography-mass spectrometry, J. Chromatogr. Sci., 42, 2004, 91-99.) NIST Spectra nist ri 2483.8 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) =>50C/min =>200C => 15C/min => 350C (2min); CAS no: 117817; Active phase: DB-5MS; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: George, C.; Prest, H., A new approach to the analysis of phthalate esters by GC/MS, 2003.) NIST Spectra nist ri 2488.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 117817; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri 2485.8 (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: 120 C; End T: 160 C; End time: 16 min; CAS no: 117817; Active phase: DB-5; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Milanes, J.; Beckert, W.F., Single-laboratory evaluation of method 8060 for the determination of phthalates in environmental samples, J. Ass. Offic. Anal. Chem, 74(5), 1991, 793-808.) NIST Spectra nist ri 2530.6 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 150 0C (0.5 min) ^ 3 0C/min -> 220 0C ^ 5 0C/min -> 275 0C (15 min); CAS no: 117817; Active phase: DB-5; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Milanes, J.; Beckert, W.F., Single-laboratory evaluation of method 8060 for the determination of phthalates in environmental samples, J. Ass. Offic. Anal. Chem, 74(5), 1991, 793-808.) NIST Spectra nist ri 2552 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; End time: 12 min; Start time: 2 min; CAS no: 117817; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Harland, B.J.; Cumming, R.I.; Gillings, E., The Kovats indexes of some organic micropollutants on an SE54 capillary column, EUR, I Org. Micropollut. Aquat. Environ., EUR 10388, 1986, 123-127.) NIST Spectra nist ri 2525.3 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 8 K/min; Start T: 100 C; End T: 330 C; End time: 8 min; Start time: 4 min; CAS no: 117817; Active phase: UCW-98; Substrate: Diatoport S; Data type: Normal alkane RI; Authors: Krishen, A., Programmed Temperature Gas Chromatography for Identification of Ester Plasticizers, Anal. Chem., 43(8), 1971, 1130-1132.) NIST Spectra nist ri -
Retention Index (Linear):
2499.4 (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: 325 C; CAS no: 117817; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri 2499 (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: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 117817; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Johnson, C.I.; Urso, A.; Geleta, L., Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 – Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27.) NIST Spectra nist ri 2505 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 117817; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri 2546 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 117817; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri
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Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 384.9±10.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 63.4±3.0 kJ/mol |
| Flash Point: | 207.2±0.0 °C |
| Index of Refraction: | 1.489 |
| Molar Refractivity: | 114.6±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 16 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 8.71 |
| ACD/LogD (pH 5.5): | 7.91 |
| ACD/BCF (pH 5.5): | 607695.00 |
| ACD/KOC (pH 5.5): | 480322.41 |
| ACD/LogD (pH 7.4): | 7.91 |
| ACD/BCF (pH 7.4): | 607695.00 |
| ACD/KOC (pH 7.4): | 480322.41 |
| Polar Surface Area: | 53 Å2 |
| Polarizability: | 45.4±0.5 10-24cm3 |
| Surface Tension: | 35.4±3.0 dyne/cm |
| Molar Volume: | 397.1±3.0 cm3 |
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