Benzene, 1,4-bis(1-methylethyl)-
- Formula: C12H18
- Molecular weight: 162.2713
- IUPAC Standard InChIKey: SPPWGCYEYAMHDT-UHFFFAOYSA-N
- CAS Registry Number: 100-18-5
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Benzene, p-diisopropyl-; p-Diisopropylbenzene; 1,4-Diisopropylbenzene; 1,4-Bis(1-methylethyl)benzene; 4-Isopropylcumene; Benzene, 1,4-di-(1-methylethyl); Benzene, 1,4-diisopropyl-
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Phase change data
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 483.5 | K | N/A | Weast and Grasselli, 1989 | BS |
Tboil | 483.52 | K | N/A | Melpolder, Woodbridge, et al., 1948 | Uncertainty assigned by TRC = 2. K; TRC |
Tboil | 483.5 | K | N/A | Newton, 1943 | Uncertainty assigned by TRC = 2. K; TRC |
Tboil | 477. | K | N/A | Toussaint and Hennion, 1940 | Uncertainty assigned by TRC = 8. K; TRC |
Tboil | 477.65 | K | N/A | O'Connor and Sowa, 1938 | Uncertainty assigned by TRC = 1.5 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 256.07 | K | N/A | McDonald, Shrader, et al., 1959 | Uncertainty assigned by TRC = 0.05 K; TRC |
Tfus | 256.11 | K | N/A | Streiff, Hulme, et al., 1955 | Uncertainty assigned by TRC = 0.02 K; TRC |
Tfus | 256.11 | K | N/A | Streiff, Hulme, et al., 1955 | Uncertainty assigned by TRC = 0.02 K; TRC |
Tfus | 256.12 | K | N/A | Streiff, Hulme, et al., 1955 | Uncertainty assigned by TRC = 0.01 K; TRC |
Tfus | 256.08 | K | N/A | Melpolder, Woodbridge, et al., 1948 | Uncertainty assigned by TRC = 1. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 794.15 | K | N/A | Glaser and Ruland, 1957 | Uncertainty assigned by TRC = 3. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 96.5000 | atm | N/A | Glaser and Ruland, 1957 | Uncertainty assigned by TRC = 4.000 atm; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 13.5 ± 0.07 | kcal/mol | GS | Verekin, 1998 | Based on data from 283. to 318. K.; AC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
12.1 ± 0.05 | 400. | EB | Steele, Chirico, et al., 2002 | Based on data from 366. to 530. K.; AC |
11.1 ± 0.07 | 440. | EB | Steele, Chirico, et al., 2002 | Based on data from 366. to 530. K.; AC |
10.3 ± 0.1 | 480. | EB | Steele, Chirico, et al., 2002 | Based on data from 366. to 530. K.; AC |
9.4 ± 0.2 | 520. | EB | Steele, Chirico, et al., 2002 | Based on data from 366. to 530. K.; AC |
13.5 ± 0.07 | 301. | GS | Verekin, 1998 | Based on data from 283. to 318. K.; AC |
11.4 | 408. | A | Stephenson and Malanowski, 1987 | Based on data from 393. to 485. K.; AC |
11.7 | 408. | N/A | McDonald, Shrader, et al., 1959, 2 | Based on data from 393. to 485. K. See also Boublik, Fried, et al., 1984.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)
View plot Requires a JavaScript / HTML 5 canvas capable browser.
Temperature (K) | A | B | C | Reference |
---|---|---|---|---|
393.41 to 484.73 | 3.8119 | 1641.44 | -81.204 | McDonald, Shrader, et al., 1959, 2 |
Mass spectrum (electron ionization)
Go To: Top, Phase change data, Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | NIST Mass Spectrometry Data Center, 1990. |
NIST MS number | 114785 |
Gas Chromatography
Go To: Top, Phase change data, Mass spectrum (electron ionization), References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Kovats' RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | DB-1MS | 90. | 1152.7 | Vickers, Kuhn, et al., 2003 | 30. m/0.25 mm/0.25 μm, He |
Capillary | DB-1 | 90. | 1152.1 | Vickers, Kuhn, et al., 2003 | 30. m/0.25 mm/0.25 μm, He |
Capillary | DB-5 | 60. | 1168.7 | Kuhn, 2001 | 30. m/0.25 mm/0.25 μm, H2 |
Capillary | DB-5MS | 60. | 1168.9 | Kuhn, 2001 | 30. m/0.25 mm/0.25 μm, H2 |
Capillary | OV-101 | 100. | 1160. | Matisová, Kovacicová, et al., 1989 | He; Column length: 50. m; Column diameter: 0.20 mm |
Capillary | OV-101 | 100. | 1160. | Matisová, Rukríglová, et al., 1988 | H2; Column length: 278. m; Column diameter: 0.25 mm |
Capillary | OV-101 | 100. | 1162. | Gerasimenko and Nabivach, 1982 | N2; Column length: 50. m; Column diameter: 0.30 mm |
Capillary | OV-101 | 120. | 1167. | Gerasimenko and Nabivach, 1982 | N2; Column length: 50. m; Column diameter: 0.30 mm |
Capillary | OV-101 | 140. | 1171. | Gerasimenko and Nabivach, 1982 | N2; Column length: 50. m; Column diameter: 0.30 mm |
Capillary | Squalane | 86. | 1151.2 | Macák, Nabivach, et al., 1982 | N2; Column length: 50. m; Column diameter: 0.25 mm |
Capillary | Squalane | 96. | 1153.4 | Macák, Nabivach, et al., 1982 | N2; Column length: 50. m; Column diameter: 0.25 mm |
Capillary | OV-101 | 100. | 1161.6 | Gerasimenko, Kirilenko, et al., 1981 | N2; Column length: 50. m; Column diameter: 0.3 mm |
Capillary | OV-101 | 120. | 1166.7 | Gerasimenko, Kirilenko, et al., 1981 | N2; Column length: 50. m; Column diameter: 0.3 mm |
Capillary | OV-101 | 140. | 1171.3 | Gerasimenko, Kirilenko, et al., 1981 | N2; Column length: 50. m; Column diameter: 0.3 mm |
Capillary | Squalane | 86. | 1151.2 | Nabivach, Bur'yan, et al., 1978 | Column length: 50. m; Column diameter: 0.25 mm |
Capillary | Squalane | 96. | 1153.4 | Nabivach, Bur'yan, et al., 1978 | Column length: 50. m; Column diameter: 0.25 mm |
Capillary | Squalane | 100. | 1154. | Engewald and Wennrich, 1976 | N2; Column length: 100. m; Column diameter: 0.23 mm |
Capillary | Squalane | 80. | 1148.55 | Soják and Rijks, 1976 | H2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | SE-30 | 65. | 1152.0 | Svob and Deur-Siftar, 1974 | He; Column length: 25.5 m; Column diameter: 0.5 mm |
Kovats' RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-101 | 1158. | Hayes and Pitzer, 1982 | 110. m/0.25 mm/0.20 μm, He, 1. K/min; Tstart: 35. C; Tend: 200. C |
Capillary | Apiezon L | 1179. | Louis, 1971 | N2, 1. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tstart: 60. C |
Kovats' RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Petrocol DH-100 | 1159.5 | Haagen-Smit Laboratory, 1997 | He; Column length: 100. m; Column diameter: 0.2 mm; Program: 5C(10min) => 5C/min => 50C(48min) => 1.5C/min => 195C(91min) |
Capillary | Squalane | 1183. | Medvedovskaya, Tikhomirova, et al., 1997 | Program: not specified |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | Carbowax 20M | 100. | 1380.7 | Engewald and Wennrich, 1976 | N2; Column length: 100. m; Column diameter: 0.23 mm |
Capillary | Carbowax 6000 | 90. | 1417.6 | Svob and Deur-Siftar, 1974 | He; Column length: 10. m; Column diameter: 0.25 mm |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 1170.1 | Song, Lai, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 40. C; Tend: 310. C |
Capillary | DB-5 | 1173.4 | Song, Lai, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 40. C; Tend: 310. C |
Capillary | DB-5 | 1174.7 | Song, Lai, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 6. K/min; Tstart: 40. C; Tend: 310. C |
Capillary | DB-1 | 1154.4 | Sun and Stremple, 2003 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 40. C; Tend: 325. C |
Capillary | OV-1 | 1160.9 | Gautzsch and Zinn, 1996 | 8. K/min; Tstart: 35. C; Tend: 300. C |
Capillary | DB-5 | 1170.1 | Lai and Song, 1995 | 30. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 40. C; Tend: 310. C |
Capillary | DB-5 | 1173.4 | Lai and Song, 1995 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 40. C; Tend: 310. C |
Capillary | DB-5 | 1174.7 | Lai and Song, 1995 | 30. m/0.25 mm/0.25 μm, He, 6. K/min; Tstart: 40. C; Tend: 310. C |
Capillary | Petrocol DH | 1160. | White, Hackett, et al., 1992 | 100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C |
Capillary | OV-101 | 1158. | Hayes and Pitzer, 1981 | 108. m/0.25 mm/0.2 μm, 1. K/min; Tstart: 35. C; Tend: 200. C |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1404. | Shimoda, Wu, et al., 1996 | 60. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 50. C; Tend: 230. C |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | Methyl Silicone | 120. | 1162. | Chen and Feng, 2006 | |
Capillary | OV-101 | 100. | 1162. | Tian, 1993 | Column length: 50. m; Column diameter: 0.20 mm |
Capillary | OV-101 | 100. | 1162. | Tian, 1993 | Column length: 50. m; Column diameter: 0.20 mm |
Capillary | OV-101 | 120. | 1167. | Tian, 1993 | Column length: 50. m; Column diameter: 0.20 mm |
Capillary | OV-101 | 120. | 1167. | Tian, 1993 | Column length: 50. m; Column diameter: 0.20 mm |
Capillary | Squalane | 95.4 | 1143. | Sojak and Vigdergauz, 1978 | H2 |
Capillary | Squalane | 110. | 1157. | Papazova and Pankova, 1975 | N2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 130. | 1162. | Papazova and Pankova, 1975 | N2; Column length: 100. m; Column diameter: 0.25 mm |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Petrocol DH | 1168. | Supelco, 2012 | 100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SE-30 | 1161. | Xiuhua, Zhang, et al., 1996 | Program: not specified |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 1158. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Normal alkane RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | PEG-40M | 100. | 1402. | Nesterov, Nesterova, et al., 2000 | Column length: 50. m |
Capillary | PEG-40M | 100. | 1402. | Nesterov, Nesterova, et al., 2000 | Column length: 50. m |
Capillary | PEG-40M | 120. | 1412. | Nesterov, Nesterova, et al., 2000 | Column length: 50. m |
Capillary | PEG-40M | 140. | 1426. | Nesterov, Nesterova, et al., 2000 | Column length: 50. m |
Capillary | PEG-40M | 160. | 1435. | Nesterov, Nesterova, et al., 2000 | Column length: 50. m |
Capillary | PEG-40M | 80. | 1392. | Nesterov, Nesterova, et al., 2000 | Column length: 50. m |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Carbowax 20M | 1358. | Herain, MRAVEC, et al., 1991 | 70. C @ 21. min, 5. K/min, 150. C @ 999. min |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. | 1418. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
References
Go To: Top, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]
Melpolder, Woodbridge, et al., 1948
Melpolder, F.W.; Woodbridge, J.E.; Headington, C.E.,
The isolation and physical properties of the diisopropyl- benzenes,
J. Am. Chem. Soc., 1948, 70, 935-9. [all data]
Newton, 1943
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Polyisopropylbenzenes: I preparation and properties of two di-, two tri-, and one tetra-isopropylbenzene,
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Alkylation of Benzene with Alcohols, Boron Fluoride, and Assistants,
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O'Connor, M.J.; Sowa, F.J.,
Organic Reactions with Boron Fluoride XVIII. The Reaction of ethers with Benzene,
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McDonald, Shrader, et al., 1959
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Vapor Pressures and Freezing Points of 30 Organics,
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Thermochemical properties of isopropylbenzenes,
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Thermodynamic Properties and Ideal-Gas Enthalpies of Formation for 1,4-Diisopropylbenzene, 1,2,4,5-Tetraisopropylbenzene, Cyclohexanone Oxime, Dimethyl Malonate, Glutaric Acid, and Pimelic Acid,
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Vapor Pressures and Freezing Points of Thirty Pure Organic Compounds.,
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The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [all data]
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A novel, inert, low bleed column for GC-MS, 2003, retrieved from http://www.chem.agilent.com/cag/cabu/gcapps.htm. [all data]
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Selectivity vs. polarity: the fundamentals of chromatographic separation,
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Regerating the spent metal-contaminated cracking catalyst by ozalic acid,
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Notes
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- Symbols used in this document:
Pc Critical pressure Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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