Phenol, 3-ethyl-
- Formula: C8H10O
- Molecular weight: 122.1644
- IUPAC Standard InChIKey: HMNKTRSOROOSPP-UHFFFAOYSA-N
- CAS Registry Number: 620-17-7
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Phenol, m-ethyl-; m-Ethylphenol; 1-Ethyl-3-hydroxybenzene; 3-Ethylphenol; 1-Hydroxy-3-ethylbenzene
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -34.94 ± 0.40 | kcal/mol | Ccb | Biddiscombe, Handley, et al., 1963 |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | -51.22 ± 0.38 | kcal/mol | Ccb | Biddiscombe, Handley, et al., 1963 | |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -1042.77 ± 0.37 | kcal/mol | Ccb | Biddiscombe, Handley, et al., 1963 | Corresponding ΔfHºliquid = -51.21 kcal/mol (simple calculation by NIST; no Washburn corrections) |
Phase change data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry 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 as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
BS - Robert L. Brown and Stephen E. Stein
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 489. ± 10. | K | AVG | N/A | Average of 8 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 269.1 ± 0.3 | K | AVG | N/A | Average of 8 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 716.45 | K | N/A | Ambrose, 1963 | Uncertainty assigned by TRC = 0.15 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 16.30 ± 0.03 | kcal/mol | V | Biddiscombe, Handley, et al., 1963 | ALS |
ΔvapH° | 16.3 | kcal/mol | N/A | Biddiscombe, Handley, et al., 1963 | DRB |
Reduced pressure boiling point
Tboil (K) | Pressure (atm) | Reference | Comment |
---|---|---|---|
382.2 | 0.020 | Aldrich Chemical Company Inc., 1990 | BS |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
12.7 | 460. | A,GS,EB | Stephenson and Malanowski, 1987 | Based on data from 445. to 503. K. See also Biddiscombe, Handley, et al., 1963, 2.; AC |
16.3 | 292. | A,GS,EB | Stephenson and Malanowski, 1987 | Based on data from 277. to 323. K. See also Biddiscombe, Handley, et al., 1963, 2.; AC |
13.9 | 348. | N/A | Stage, Müller, et al., 1953 | Based on data from 334. to 501. K.; AC |
13.5 | 373. | N/A | Stage, Müller, et al., 1953 | Based on data from 334. to 501. K.; AC |
13.2 | 398. | N/A | Stage, Müller, et al., 1953 | Based on data from 334. to 501. K.; AC |
12.8 | 423. | N/A | Stage, Müller, et al., 1953 | Based on data from 334. to 501. K.; AC |
11.7 | 473. | N/A | Stage, Müller, et al., 1953 | Based on data from 334. to 501. K.; 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 | Comment |
---|---|---|---|---|---|
445.22 to 502.74 | 4.15826 | 1570.423 | -113.901 | Biddiscombe, Handley, et al., 1963 | Coefficents calculated by NIST from author's data. |
370.3 to 491.4 | 2.77645 | 849.051 | -189.088 | von Terres, Gebert, et al., 1955 | Coefficents calculated by NIST from author's data. |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, 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 | SE-30 | 100. | 1140. | Berezkin, Popova, et al., 1997 | 30. m/0.25 mm/0.5 μm, He |
Capillary | OV-1 | 150. | 1143. | Zhang, Chen, et al., 1997 | 25. m/0.2 mm/0.33 μm, N2 |
Capillary | OV-1 | 150. | 1143. | Zhang, Chen, et al., 1997 | 25. m/0.2 mm/0.33 μm, N2 |
Capillary | OV-1 | 150. | 1143. | Zhang, Chen, et al., 1997 | 25. m/0.2 mm/0.33 μm, N2 |
Capillary | PS-255 | 150. | 1143. | Engewald, Billing, et al., 1988 | 50. m/0.30 mm/0.25 μm |
Packed | Methyl Silicone | 150. | 1189. | Radecki, Grzybowski, et al., 1979 |
Kovats' RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Packed | SE-30 | 1160. | Grzybowski, Lamparczyk, et al., 1980 | Chromosorb W HMDS (80-100 mesh); Column length: 2.9 m; Program: not specified |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SE-54 | 1166. | Schlutt B., Moran N., et al., 2007 | He, 40. C @ 2. min, 8. K/min, 240. C @ 5. min; Column length: 50. m; Column diameter: 0.32 mm |
Capillary | SE-54 | 1169. | Li, Wang, et al., 1998 | H2, 35. C @ 3. min, 4. K/min; Column length: 25. m; Column diameter: 0.31 mm; Tend: 250. C |
Capillary | OV-1 | 1142.7 | Gautzsch and Zinn, 1996 | 8. K/min; Tstart: 35. C; Tend: 300. C |
Capillary | DB-5 | 1171. | Rostad and Pereira, 1986 | 30. m/0.26 mm/0.25 μm, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | VF-5MS | 1183.7 | Tret'yakov, 2007 | 30. m/0.25 mm/0.25 μm, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C |
Capillary | SE-54 | 1175. | Frauendorfer and Schieberle, 2006 | 25. m/0.32 mm/0.25 μm, He; Program: 40C(1min) => 40C/min => 60C(1min) => 4C/min => 140C => 20C/min => 240C(5min) |
Capillary | SE-54 | 1169. | Schuh and Schieberle, 2006 | 30. m/0.32 mm/0.25 μm; Program: 40C(2min) => 6C/min => 150C => 20C/min => 230C |
Capillary | DB-5MS | 1153. | Varlet V., Knockaert C., et al., 2006 | 30. m/0.32 mm/0.5 μm, He; Program: 70C(1min) => 3C/min => 80C(1min) => 5C/min => 150C => 10C/min => 280C (4min) |
Capillary | SE-54 | 1167. | Tairu, Hofmann, et al., 1999 | 30. m/0.32 mm/0.25 μm, He; Program: 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C => 10C/min => 230C (5min) |
Capillary | SE-54 | 1167. | Tairu, Hofmann, et al., 1999, 2 | 30. m/0.32 mm/0.25 μm, He; Program: 35 0C 40 0C/min -> 60 0C (2 min) 6 0C/min -> 180 0C 10 0C/min -> 230 0C |
Capillary | SE-54 | 1169. | Li, Wang, et al., 1998 | H2; Column length: 25. m; Column diameter: 0.31 mm; Program: not specified |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | FFAP | 2195. | Schlutt B., Moran N., et al., 2007 | He, 40. C @ 2. min, 8. K/min, 240. C @ 5. min; Column length: 30. m; Column diameter: 0.32 mm |
Capillary | Supelcowax-10 | 2189. | Chung, Yung, et al., 2001 | 60. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min |
Capillary | Supelcowax-10 | 2188. | Tanchotikul and Hsieh, 1989 | 60. m/0.25 mm/0.25 μm, 40. C @ 5. min, 2. K/min, 175. C @ 20. min |
Capillary | Supelcowax-10 | 2189. | Tanchotikul and Hsieh, 1989 | 60. m/0.25 mm/0.25 μm, 40. C @ 5. min, 2. K/min, 175. C @ 20. min |
Van Den Dool and Kratz RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | FFAP | 2190. | Frauendorfer and Schieberle, 2006 | 25. m/0.32 mm/0.2 μm, He; Program: 40C(1min) => 40C/min => 60C(1min) => 6C/min => 180C => 15C/min => 240C |
Capillary | FFAP | 2205. | Schuh and Schieberle, 2006 | 30. m/0.32 mm/0.25 μm; Program: 40C(2min) => 6C/min => 150C => 20C/min => 230C |
Capillary | FFAP | 2168. | Tairu, Hofmann, et al., 1999 | 30. m/0.32 mm/0.25 μm, He; Program: 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C => 10C/min => 230C (5min) |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | VF-5 MS | 1138. | Souza, Re-Poppi, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium, 60. C @ 1. min, 6. K/min, 280. C @ 3. min |
Capillary | DB-5 | 1195. | Czerny, Brueckner, et al., 2011 | 30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 8. K/min, 250. C @ 5. min |
Capillary | DB-5 | 1175. | Fadel, Mageed, et al., 2006 | He, 60. C @ 5. min, 4. K/min; Column length: 60. m; Column diameter: 0.32 mm; Tend: 250. C |
Capillary | DB-5 MS | 1176. | Schirack, Drake, et al., 2006 | 30. m/0.25 mm/0.25 μm, 40. C @ 3. min, 8. K/min, 200. C @ 20. min |
Capillary | DB-1 | 1135. | Lee, Lee, et al., 2005 | 60. m/0.32 mm/0.25 μm, He, 35. C @ 4. min, 2. K/min, 230. C @ 25. min |
Capillary | DB-1 | 1144. | Lee, Lee, et al., 2005 | 60. m/0.32 mm/0.25 μm, He, 35. C @ 4. min, 2. K/min, 230. C @ 25. min |
Capillary | HP-1 | 1130. | Valette, Fernandez, et al., 2003 | 50. m/0.2 mm/0.5 μm, He, 2. K/min, 220. C @ 40. min; Tstart: 60. C |
Capillary | DB-5 | 1172. | Czerny and Schieberle, 2002 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 6. K/min, 230. C @ 10. min |
Capillary | Ultra-1 | 1139. | Okumura, 1991 | 25. m/0.32 mm/0.25 μm, He, 3. K/min; Tstart: 80. C; Tend: 260. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | VF-5 MS | 1138. | Souza, Re-Poppi, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
Capillary | DB-5 | 1170. | San-Juan, Petka, et al., 2010 | 30. m/0.32 mm/0.50 μm, Hydrogen; Program: 40 0C (5 min) 4 0C/min -> 100 0C 6 0C/min -> 220 0C (20 min) |
Capillary | SE-54 | 1169. | Christlbauer and Schieberle, 2009 | 30. m/0.32 mm/0.25 μm, Helium; Program: 35 0C (2 min) 10 0C/min -> 50 0C (2 min) 6 0C/min -> 250 0C |
Capillary | SE-30 | 1146. | Vinogradov, 2004 | Program: not specified |
Capillary | DB-1 | 1176. | Alves and Franco, 2003 | 30. m/0.25 mm/0.25 μm, H2; Program: 40C(10min) => 2C/min => 110C => 5C/min => 200C(10min) |
Capillary | DB-5 | 1170. | Guth, 1997 | 30. m/0.32 mm/0.25 μm; Program: 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min) |
Capillary | DB-1 | 1147. | Peng, 1996 | 30. m/0.53 mm/1.5 μm; Program: 40 0C (4 min) 8 0C/min -> 200 0C (1 min) 5 0C/min -> 280 0C (20 min) |
Capillary | SE-30 | 1160. | Peterson, 1992 | Program: not specified |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-FFAP | 2169. | Czerny, Brueckner, et al., 2011 | 30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 8. K/min, 230. C @ 5. min |
Capillary | AT-Wax | 2171. | Kiss, Csoka, et al., 2011 | 60. m/0.25 mm/0.25 μm, Helium, 4. K/min; Tstart: 60. C; Tend: 280. C |
Capillary | DB-Wax | 2210. | Moon and Shibamoto, 2010 | 60. m/0.25 mm/0.50 μm, Helium, 40. C @ 5. min, 2. K/min, 210. C @ 70. min |
Capillary | FFAP | 2170. | Christlbauer and Schieberle, 2009 | 30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 6. K/min; Tend: 240. C |
Capillary | TC-Wax | 2167. | Miyazawa and Okuno, 2003 | He, 4. K/min, 250. C @ 30. min; Column length: 60. m; Column diameter: 0.25 mm; Tstart: 80. C |
Capillary | DB-FFAP | 2171. | Czerny and Schieberle, 2002 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 6. K/min, 230. C @ 10. min |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 2194. | San-Juan, Petka, et al., 2010 | 30. m/0.32 mm/0.50 μm, Hydrogen; Program: 40 0C (5 min) 4 0C/min -> 100 0C 6 0C/min -> 220 0C (20 min) |
Capillary | DB-Wax | 2194. | Ferreira, Juan, et al., 2009 | 30. m/0.32 mm/0.50 μm; Program: 40 0C (5 min) 4 0C/min -> 100 0C 6 0C/min -> 220 0C (40 min) |
Capillary | DB-Wax | 2181. | Lee, Lee, et al., 2005 | 60. m/0.32 mm/0.25 μm, He; Program: 30C(4min) => 2C/min => 170C(25min) => 10C/min => 210C(10min) |
Capillary | DB-Wax | 2191. | Lee, Lee, et al., 2005 | 60. m/0.32 mm/0.25 μm, He; Program: 30C(4min) => 2C/min => 170C(25min) => 10C/min => 210C(10min) |
Capillary | Carbowax 20M | 2150. | Vinogradov, 2004 | Program: not specified |
Capillary | DB-FFAP | 2170. | Guth, 1997 | 30. m/0.32 mm/0.25 μm; Program: 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min) |
Capillary | DB-Wax | 2141. | Peng, 1996 | 30. m/0.53 mm/1.0 μm; Program: 40 0C (4 min) 4 0C/min -> 200 0C (20 min) |
Capillary | DB-Wax | 2151. | Peng, Yang, et al., 1991 | Program: not specified |
Capillary | Carbowax 20M | 2218. | Zimmermann, Lauterbach, et al., 1985 | Program: not specified |
Lee's RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 | 197.8 | Wang, Hou, et al., 2007 | 30. m/0.30 mm/0.25 μm, Helium, 50. C @ 5. min, 5. K/min, 200. C @ 15. min |
Capillary | HP-5 | 190.6 | Shao, Wang, et al., 2006 | 30. m/0.3 mm/0.25 μm, He, 50. C @ 5. min, 5. K/min, 200. C @ 15. min |
Capillary | DB-5 | 194.6 | Donnelly, Abdel-Hamid, et al., 1993 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 3. min, 8. K/min, 285. C @ 29.5 min |
Capillary | DB-5 | 196.96 | Rostad and Pereira, 1986 | 30. m/0.26 mm/0.25 μm, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min |
Lee's RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Methyl Silicone | 196.80 | Eckel, Ross, et al., 1993 | Program: not specified |
Capillary | Methyl Silicone | 196.96 | Eckel, Ross, et al., 1993 | Program: not specified |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Biddiscombe, Handley, et al., 1963
Biddiscombe, D.P.; Handley, R.; Harrop, D.; Head, A.J.; Lewis, G.B.; Martin, J.F.; Sprake, C.H.S.,
Thermodynamic properties of organic oxygen compounds. Part XIII. Preparation and physical properties of pure ethylphenols,
J. Chem. Soc., 1963, 5764-5768. [all data]
Ambrose, 1963
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Critical Temperatures of Some Phenols and Other Organic Compounds,
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Aldrich Chemical Company Inc., 1990
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Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
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Biddiscombe, Handley, et al., 1963, 2
Biddiscombe, D.P.; Handley, R.; Harrop, D.; Head, A.J.; Lewis, G.B.; Martin, J.F.; Sprake, C.H.S.,
1099. Thermodynamic properties of organic oxygen compounds. Part XIII. Preparation and physical properties of pure ethylphenols,
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Stage, Müller, et al., 1953
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von Terres, E.; Gebert, F.; Hulsemann, H.; Petereit, H.; Toepsch, H.; Ruppert, W.,
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Berezkin, Popova, et al., 1997
Berezkin, V.G.; Popova, T.P.; Shiryayeva, V.Ye.; Nomura, N.,
Gas-chromatographic separation of monoalkylphenols on polar and non-polar phases by means of capillary chromatography,
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Zhang, Chen, et al., 1997
Zhang, M.; Chen, B.; Shen, S.; Chen, S.,
Compositional studies of high-temperature coal tar by g.c.-FT-i.r. analysis of middle oil fractions,
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Structure-retention correlations of alkylphenols in gas-liquid and gas-solid chromatography,
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Radecki, Grzybowski, et al., 1979
Radecki, A.; Grzybowski, J.; Lamparczyk, H.; Nasal, A.,
Relationships between retention indices and substituent constants of phenols on polar stationary phases,
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Grzybowski, Lamparczyk, et al., 1980
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Sensory-directed identification of creaminess-enhancing volatiles and semivolatiles in full-fat cream,
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Characterization of the Key Aroma Compounds in the Beverage Prepared from Darjeeling Black Tea: Quantitative Differences between Tea Leaves and Infusion,
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Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas Chromatography, References
- Symbols used in this document:
Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions 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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