Benzoic acid, methyl ester

Formula: C₈H₈O₂
Molecular weight: 136.1479
IUPAC Standard InChI: InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
IUPAC Standard InChIKey: QPJVMBTYPHYUOC-UHFFFAOYSA-N
CAS Registry Number: 93-58-3
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
View 3d structure (requires JavaScript / HTML 5)
Other names: Methyl benzoate; Clorius; Methyl benzenecarboxylate; Niobe oil; Oil of Niobe; Essence of niobe; Methylester kyseliny benzoove; Oxidate le; UN 2938; Methyl ester of benzoic acid; Oniobe oil; NSC 9394
Permanent link for this species. Use this link for bookmarking this species for future reference.
Information on this page:
Other data available:
Data at other public NIST sites:
- Gas Phase Kinetics Database
Options:
- Switch to SI units

Data at NIST subscription sites:

NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.

Van Den Dool and Kratz RI, non-polar column, temperature ramp

Go To: Top, References, Notes

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	SPB-5	DB-5	HP-5	DB-5	HP-5
Column length (m)	30.	25.	30.	30.	30.
Carrier gas	He	He	N2	H2	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	50.	60.	60.	35.	50.
T_end (C)	220.	200.	220.	270.	250.
Heat rate (K/min)	20.	2.	5.	5.	4.
Initial hold (min)	2.		10.		5.
Final hold (min)	2.	60.		20.	15.
I	1096.	1102.	1094.	1095.	1096.
Reference	Balbontin, Gaete-Eastman, et al., 2007	Rout, Rao, et al., 2007	Flamini, Tebano, et al., 2006	Alves, Pinto, et al., 2005	Mahattanatawee, Goodner, et al., 2005
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5	HP-5	HP-5MS	DB-5MS	SPB-5
Column length (m)	30.	30.	30.	30.	30.
Carrier gas	He	He	He	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	50.	50.	60.	40.	60.
T_end (C)	250.	250.	250.	280.	250.
Heat rate (K/min)	4.	4.	4.	4.	4.
Initial hold (min)	5.	5.	2.	2.	2.
Final hold (min)	15.	15.	20.		20.
I	1096.	1097.	1091.	1094.	1090.
Reference	Mahattanatawee, Goodner, et al., 2005	Mahattanatawee, Goodner, et al., 2005	Pino, Mesa, et al., 2005	Mardarowicz, Wianowska, et al., 2004	Píno, Marbot, et al., 2004
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	SPB-5	SPB-5	DB-5	DB-1	HP-1
Column length (m)	30.	30.	30.	30.	50.
Carrier gas	He	He	He	N2	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.2
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.33
T_start (C)	60.	60.	50.	50.	60.
T_end (C)	250.	250.	290.	200.	250.
Heat rate (K/min)	4.	4.	4.	5.	2.
Initial hold (min)	2.	2.			5.
Final hold (min)	20.	20.		0.	20.
I	1071.	1092.	1091.	1084.	1065.
Reference	Pino, Marbot, et al., 2004	Pino, Marbot, et al., 2004, 2	Reis, Pansarim, et al., 2004	Boyom, Assembe, et al., 2003	Cavalli, Fernandez, et al., 2003
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-1	Ultra-2	CP Sil 5 CB	SPB-5	DB-1
Column length (m)	50.	25.	60.	30.	30.
Carrier gas	He	H2	He	He	He
Substrate
Column diameter (mm)	0.2	0.25	0.32	0.25	0.25
Phase thickness (μm)	0.33	0.33	0.25	0.25	0.25
T_start (C)	60.	40.	60.	60.	40.
T_end (C)	250.	280.	280.	250.	325.
Heat rate (K/min)	2.	3.	3.	4.	3.
Initial hold (min)	5.	2.	10.	2.
Final hold (min)	20.	10.	60.	20.
I	1060.	1092.	1066.	1091.	1061.4
Reference	Cavalli, Fernandez, et al., 2003	Ceva-Antunes, Bizzo, et al., 2003	Pino, Almora, et al., 2003	Pino, Marbot, et al., 2003	Sun and Stremple, 2003
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	DB-5	SPB-5	SPB-Sulfur	CP Sil 5 CB
Column length (m)	30.	30.	30.	30.	50.
Carrier gas	He	He	He		He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.32	0.32
Phase thickness (μm)	1.	1.	0.25	4.	0.4
T_start (C)	50.	50.	60.	40.	60.
T_end (C)	200.	200.	250.	200.	280.
Heat rate (K/min)	2.5	2.5	4.	4.	3.
Initial hold (min)			2.	12.5	10.
Final hold (min)			20.		60.
I	1100.0	1105.	1091.	1075.8	1066.
Reference	Xu, van Stee, et al., 2003	Dallüge, van Stee, et al., 2002	Pino, Marbot, et al., 2002	de Lacy Costello, Evans, et al., 2001	Pino and Marbot, 2001
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	SE-54	SE-54	DB-5	DB-1	DB-1
Column length (m)	25.	25.	30.	30.	30.
Carrier gas
Substrate
Column diameter (mm)	0.31	0.31	0.25	0.2	0.2
Phase thickness (μm)			0.25	0.25	0.25
T_start (C)	35.	35.	50.	50.	50.
T_end (C)	230.	230.	250.	300.	300.
Heat rate (K/min)	4.	4.	3.	5.	5.
Initial hold (min)	3.	3.		2.	2.
Final hold (min)	10.	10.		5.	5.
I	1092.46	1096.30	1092.	1062.	1062.
Reference	Yin, Xiu, et al., 2001	Yin, Xiu, et al., 2001	Isidorov, Zenkevich, et al., 1998	Johnson, Urso, et al., 1997	Johnson, Urso, et al., 1997
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-1	DB-1	DB-1	BP-1	OV-1
Column length (m)	30.	60.	60.	12.	25.
Carrier gas		He	He	H2	He
Substrate
Column diameter (mm)	0.2	0.25	0.25		0.32
Phase thickness (μm)	0.25	0.25	0.25
T_start (C)	50.	50.	40.	40.	40.
T_end (C)	300.	250.	280.	240.	280.
Heat rate (K/min)	5.	3.5	2.	4.	8.
Initial hold (min)	2.	5.	3.	2.
Final hold (min)	5.		10.	75.	10.
I	1062.	1070.	1064.	1065.	1064.
Reference	Johnson, Urso, et al., 1997	Stashenko, Prada, et al., 1996	Adedeji, Hartman, et al., 1991	Tan, Wilkins, et al., 1989	Tan, Holland, et al., 1988
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	SE-30	DB-5	SE-30	SE-30	SE-30
Column length (m)	25.	30.	25.	25.	25.
Carrier gas	N2	He	N2	N2	N2
Substrate
Column diameter (mm)	0.33	0.26	0.33	0.33	0.33
Phase thickness (μm)		0.25
T_start (C)	100.	50.	100.	100.	100.
T_end (C)	310.	300.	320.	320.	320.
Heat rate (K/min)	6.	6.	10.	2.	6.
Initial hold (min)		4.
Final hold (min)		20.
I	1071.	1102.	1081.	1071.	1078.
Reference	Korhonen, 1986	Rostad and Pereira, 1986	Korhonen and Lind, 1985	Korhonen and Lind, 1985	Korhonen and Lind, 1985
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Packed
Active phase	SE-30
Column length (m)
Carrier gas
Substrate	Celite
Column diameter (mm)
Phase thickness (μm)
T_start (C)	75.
T_end (C)	228.
Heat rate (K/min)
Initial hold (min)
Final hold (min)
I	1080.
Reference	van den Dool and Kratz, 1963
Comment	MSDC-RI

References

Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, Notes

Balbontin, Gaete-Eastman, et al., 2007
Balbontin, C.; Gaete-Eastman, C.; Vergara, M.; Herrera, R.; Moya-Leon, M.A., Treatment with 1-MCP and the role of ethylene in aroma development of mountain papaya fruit, Postharvest Biol. Technol., 2007, 43, 1, 67-77, https://doi.org/10.1016/j.postharvbio.2006.08.005 . [all data]

Rout, Rao, et al., 2007
Rout, P.K.; Rao, Y.R.; Sree., A.; Naik, S.N., Composition of essential oil, concrete, absolute, wax and headspace volatiles of Murrarya paniculata (Linn.) Jack flowers, Flavour Fragr. J., 2007, 22, 5, 352-357, https://doi.org/10.1002/ffj.1804 . [all data]

Flamini, Tebano, et al., 2006
Flamini, G.; Tebano, M.; Cioni, P.L.; Bagci, Y.; Dural, H.; Ertugrul, K.; Uysal, T.; Savran, A., A multivariate statistical approach to Centaurea classification using essential oil composition data of some species from Turkey, Pl. Syst. Evol., 2006, 261, 1-4, 217-228, https://doi.org/10.1007/s00606-006-0448-3 . [all data]

Alves, Pinto, et al., 2005
Alves, R.J.V.; Pinto, A.C.; da Costa, A.V.M.; Rezende, C.M., Zizyphus mauritiana Lam. (Rhamnaceae) and the chemical composition of its floral fecal odor, J. Braz. Chem. Soc., 2005, 16, 3B, 654-656, https://doi.org/10.1590/S0103-50532005000400027 . [all data]

Mahattanatawee, Goodner, et al., 2005
Mahattanatawee, K.; Goodner, K.L.; Baldwin, E.A., Volatile constituents and character impact compounds of selected Florida's tropical fruit, Proc. Fla. State Hort. Soc., 2005, 118, 414-418. [all data]

Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633 . [all data]

Mardarowicz, Wianowska, et al., 2004
Mardarowicz, M.; Wianowska, D.; Dawidowicz, A.L.; Sawicki, R., The influence of sample treatment on SPME extracts from conifers. I. Comparison of terpene composition in Engelmann Spruce (Picea engelmanii) using hydrodistillation, SPME and PLE, Annales Universitatis Mariae Curie-Sklodowska Lublin - Polonia, 2004, 59, 3, 25-42. [all data]

Píno, Marbot, et al., 2004
Píno, J.A.; Marbot, R.; Vázquez, C., Volatile components of the fruits of Vangueria madagascariensis J. F. Gmel. from Cuba, J. Essent. Oil Res., 2004, 16, 4, 302-304, https://doi.org/10.1080/10412905.2004.9698727 . [all data]

Pino, Marbot, et al., 2004
Pino, J.A.; Marbot, R.; Vazquez, C., Volatile components of tamarind (Tamarindus indica L.) grown in Cuba, J. Essent. Oil Res., 2004, 16, 4, 318-320, https://doi.org/10.1080/10412905.2004.9698731 . [all data]

Pino, Marbot, et al., 2004, 2
Pino, J.A.; Marbot, R.; Rosado, A.; Vázquez, C., Volatile constituents of Malay rose apple [Syzygium malaccense (L.) Merr. Perry], Flavour Fragr. J., 2004, 19, 1, 32-35, https://doi.org/10.1002/ffj.1269 . [all data]

Reis, Pansarim, et al., 2004
Reis, M.G.; Pansarim, E.R.; da Silva, U.F.; Estanislau do Amaral, M.C.; Marsaioli, A.J., Pollinator attraction devices (floral fragrances) of some Brazilian orchids, Arkivoc, 2004, 6, 89-97. [all data]

Boyom, Assembe, et al., 2003
Boyom, F.F.; Assembe, E.Z.; Zollo, P.H.A.; Agnaniet, H.; Menut, C.; Bessière, J.M., Aromatic plants of tropical central Africa. Part XLII. Volatile components from Antidesma laciniatum Muell. Arg. Var. laciniatum growing in Cameroon, Flavour Fragr. J., 2003, 18, 5, 451-453, https://doi.org/10.1002/ffj.1251 . [all data]

Cavalli, Fernandez, et al., 2003
Cavalli, J.-F.; Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M., Comparison of static headspace, headspace solid phase microextraction, headspace sorptive extraction, and direct thermal desorption techniques on chemical composition of French olive oils, J. Agric. Food Chem., 2003, 51, 26, 7709-7716, https://doi.org/10.1021/jf034834n . [all data]

Ceva-Antunes, Bizzo, et al., 2003
Ceva-Antunes, P.M.N.; Bizzo, H.R.; Alves, S.M.; Antunes, O.A.C., Analysis of volatile compounds of taperebá (Spondias mombin L.) and Cajá (Spondias mombin L.) by simultaneous distillation and extraction (SDE) and solid phase microextraction (SPME), J. Agric. Food Chem., 2003, 51, 5, 1387-1392, https://doi.org/10.1021/jf025873m . [all data]

Pino, Almora, et al., 2003
Pino, J.; Almora, K.; Marbot, R., Volatile components of papaya (Carica papaya L., maradol variety) fruit, Flavour Fragr. J., 2003, 18, 6, 492-496, https://doi.org/10.1002/ffj.1248 . [all data]

Pino, Marbot, et al., 2003
Pino, J.; Marbot, R.; Rosado, A.; Vázquez, C., Volatile constituents of fruits of Garcinia dulcis Kurz. from Cuba, Flavour Fragr. J., 2003, 18, 4, 271-274, https://doi.org/10.1002/ffj.1187 . [all data]

Sun and Stremple, 2003
Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003, retrieved from http://www.chem.agilent.com/cag/cabu/pdf/b-0279.pdf. [all data]

Xu, van Stee, et al., 2003
Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC×GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 2003, 3, 3, 665-682, https://doi.org/10.5194/acp-3-665-2003 . [all data]

Dallüge, van Stee, et al., 2002
Dallüge, J.; van Stee, L.L.P.; Xu, X.; Williams, J.; Beens, J.; Vreuls, R.J.J.; Brinkman, U.A.Th., Unravelling the composition of very complex samples by comprehensive gas chromatography coupled to time-of-flight mass spectrometry. Cigarette smoke, J. Chromatogr. A, 2002, 974, 1-2, 169-184, https://doi.org/10.1016/S0021-9673(02)01384-5 . [all data]

Pino, Marbot, et al., 2002
Pino, J.; Marbot, R.; Rosado, A., Volatile constituents of star apple (Chrysophyllum cainito L.) from Cuba, Flavour Fragr. J., 2002, 17, 5, 401-403, https://doi.org/10.1002/ffj.1116 . [all data]

de Lacy Costello, Evans, et al., 2001
de Lacy Costello, B.P.J.; Evans, P.; Ewen, R.J.; Gunson, H.E.; Jones, P.R.H.; Ratcliffe, N.M.; Spencer-Phillips, P.T.N., Gas chromatography-mass spectrometry analyses of volatile organic compounds from potato tubers inoculated with Phytophthora infestans or Fusarium coeruleum, Plant Pathol., 2001, 50, 4, 489-496, https://doi.org/10.1046/j.1365-3059.2001.00594.x . [all data]

Pino and Marbot, 2001
Pino, J.A.; Marbot, R., Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit, J. Agric. Food Chem., 2001, 49, 12, 5880-5882, https://doi.org/10.1021/jf010270g . [all data]

Yin, Xiu, et al., 2001
Yin, W.; Xiu, Z.; Aijin, H., Analysis of the volatile components in trogopterorum feces by capillary gas chromatography and gas chromatography/mass spectrometry, Fenxi Huaxue, 2001, 29, 2, 195-198. [all data]

Isidorov, Zenkevich, et al., 1998
Isidorov, V.A.; Zenkevich, I.G.; Dubis, E.N.; Slowikowski, A.; Wojciuk, E., Group identification of essential oils components using partition coefficients in a hexane-acetonitrile system, J. Chromatogr. A, 1998, 814, 1-2, 253-260, https://doi.org/10.1016/S0021-9673(98)00398-7 . [all data]

Johnson, Urso, et al., 1997
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. [all data]

Stashenko, Prada, et al., 1996
Stashenko, E.E.; Prada, N.Q.; Martínez, J.R., HRGC/FID/NP and HRGC/MSD study of Colombian Ylang-Ylang (Cananga odorata) oils obtained by different extraction techniques, J. Hi. Res. Chromatogr., 1996, 19, 6, 353-358, https://doi.org/10.1002/jhrc.1240190609 . [all data]

Adedeji, Hartman, et al., 1991
Adedeji, J.; Hartman, T.G.; Rosen, R.T.; Ho, C.-T., Free and glycosidically bound aroma compounds in hog plum (Spondias mombins L.), J. Agric. Food Chem., 1991, 39, 8, 1494-1497, https://doi.org/10.1021/jf00008a025 . [all data]

Tan, Wilkins, et al., 1989
Tan, S.T.; Wilkins, A.L.; Holland, P.T.; McGhie, T.K., Extractives from New Zealand unifloral honeys. 2. Degraded carotenoids and other substances from heather honey, J. Agric. Food Chem., 1989, 37, 5, 1217-1221, https://doi.org/10.1021/jf00089a004 . [all data]

Tan, Holland, et al., 1988
Tan, S.-T.; Holland, P.T.; Wilkins, A.L.; Molan, P.C., Extractives from New Zealand honeys. 1. White clovers, manuka, and kanuka unifloral honeys, J. Agric. Food Chem., 1988, 36, 3, 453-460, https://doi.org/10.1021/jf00081a012 . [all data]

Korhonen, 1986
Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XLV. Retention Behaviour of C₁-C₁₂ n-Alkyl Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns, J. Chromatogr., 1986, 356, 285-299, https://doi.org/10.1016/S0021-9673(00)91489-4 . [all data]

Rostad and Pereira, 1986
Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 6, 328-334, https://doi.org/10.1002/jhrc.1240090603 . [all data]

Korhonen and Lind, 1985
Korhonen, I.O.O.; Lind, M.A., Gas-liquid chromatographic analyses. XXXV. Capillary column studies of C₁-C₁₂ n-alkyl esters of benzoic and monochlorobenzoic acids, J. Chromatogr., 1985, 322, 83-96, https://doi.org/10.1016/S0021-9673(01)97661-7 . [all data]

van den Dool and Kratz, 1963
van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 1963, 11, 463-471, https://doi.org/10.1016/S0021-9673(01)80947-X . [all data]

Notes

Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, References

Symbols used in this document:

T_end Final temperature

T_start Initial temperature
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
Customer support for NIST Standard Reference Data products.