Diethyl malonate
- Formula: C7H12O4
- Molecular weight: 160.1678
- IUPAC Standard InChIKey: IYXGSMUGOJNHAZ-UHFFFAOYSA-N
- CAS Registry Number: 105-53-3
- 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: Propanedioic acid, diethyl ester; Malonic acid, diethyl ester; Carbethoxyacetic ester; Dicarbethoxymethane; Diethyl propanedioate; Ethyl malonate; Malonic ester; Methanedicarboxylic acid, diethyl ester; NSC 8864; Propanedioic acid, 1,3-diethyl ester; 145601-68-9
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Gas phase thermochemistry data
Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -795.4 | kJ/mol | Semi | Stewart, 2004 | |
ΔfH°gas | -921.7 ± 4.2 | kJ/mol | Ccb | Verevkin, Beckhaus, et al., 1992 | Hc value was corrected by private communication with authors; ALS |
Phase change data
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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
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 | 472.5 | K | N/A | Weast and Grasselli, 1989 | BS |
Tboil | 373.35 | K | N/A | Lecat, 1943 | Uncertainty assigned by TRC = 0.4 K; TRC |
Tboil | 472.05 | K | N/A | Timmermans, 1911 | Uncertainty assigned by TRC = 0.3 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 221.7 | K | N/A | Timmermans, 1952 | Uncertainty assigned by TRC = 0.5 K; TRC |
Tfus | 224.3 | K | N/A | Palomaa and Mikkila, 1942 | Uncertainty assigned by TRC = 1. K; TRC |
Tfus | 223.25 | K | N/A | Timmermans, 1911 | Uncertainty assigned by TRC = 0.3 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 64.7 ± 0.2 | kJ/mol | V | Verevkin, Beckhaus, et al., 1992 | Hc value was corrected by private communication with authors; ALS |
ΔvapH° | 64.9 | kJ/mol | N/A | Verevkin, Beckhaus, et al., 1992 | DRB |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
64.7 ± 0.2 | 293. | GS | Verevkin, Beckhaus, et al., 1992 | Steele and coworkers in reference Steele, Chirico, et al., 2002 refer to a personal communication with one of the authors of Verevkin, Beckhaus, et al., 1992—stating that it was established that the compound studied was not diethyl malonate.; AC |
63.3 | 305. | A | Stephenson and Malanowski, 1987 | Based on data from 293. to 318. K.; AC |
59.9 | 399. | A | Stephenson and Malanowski, 1987 | Based on data from 384. to 468. K.; AC |
51.2 | 328. | A | Stephenson and Malanowski, 1987 | Based on data from 313. to 472. K. See also Stull, 1947.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)
View plot Requires a JavaScript / HTML 5 canvas capable browser.
Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
313. to 472.1 | 5.90564 | 2864.822 | 13.407 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Gas phase ion energetics data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: John E. Bartmess
De-protonation reactions
C7H11O4- + =
By formula: C7H11O4- + H+ = C7H12O4
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1457. ± 9.6 | kJ/mol | G+TS | Cumming and Kebarle, 1978 | gas phase |
ΔrH° | 1442. ± 5.0 | kJ/mol | EIAE | Muftakhov, Vasil'ev, et al., 1999 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1432. ± 8.4 | kJ/mol | IMRE | Cumming and Kebarle, 1978 | gas phase |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, Gas Chromatography, References, Notes
Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, 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. | 1033. | Tudor and Moldovan, 1999 | |
Capillary | SE-30 | 100. | 1033.3 | Tudor, 1997 | 40. m/0.35 mm/0.35 μm |
Kovats' RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SE-30 | 1078. | Brander, Kepner, et al., 1980 | Column length: 80. m; Column diameter: 0.29 mm; Program: not specified |
Capillary | SE-30 | 1083. | Brander, Kepner, et al., 1980 | Column length: 80. m; Column diameter: 0.29 mm; Program: not specified |
Kovats' RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Supelcowax-10 | 1595. | Wong and Teng, 1994 | He, 35. C @ 5. min, 3. K/min, 200. C @ 20. min; Column length: 60. 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-1 | 1038. | Hancock and Peters, 1991 | He, 50. C @ 2. min, 10. K/min; Column length: 15. m; Column diameter: 0.53 mm |
Capillary | DB-5 | 1068.8 | Hancock and Peters, 1991 | He, 50. C @ 2. min, 10. K/min; Column length: 15. m; Column diameter: 0.53 mm |
Capillary | DB-5 | 1069.2 | Hancock and Peters, 1991 | He, 50. C @ 2. min, 10. K/min; Column length: 15. m; Column diameter: 0.53 mm |
Capillary | DB-5 | 1069.2 | Hancock and Peters, 1991 | He, 50. C @ 2. min, 10. K/min; Column length: 15. m; Column diameter: 0.53 mm |
Packed | SE-30 | 1035. | van den Dool and Kratz, 1963 | Celite; Tstart: 75. C; Tend: 228. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5MS | 1066.9 | Andriamaharavo, 2014 | 30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min) |
Capillary | DB-5MS | 1069. | Boulanger and Crouzet, 2001 | 30. m/0.25 mm/0.25 μm, H2; Program: 40C (5min) => 2C/min => 200C => 5C/min => 250C (15min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | ZB-Wax | 1580. | Ledauphin, Saint-Clair, et al., 2004 | 30. m/0.25 mm/0.15 μm, He, 35. C @ 10. min, 1.8 K/min, 220. C @ 10. min |
Van Den Dool and Kratz RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1572. | Ferrari, Lablanquie, et al., 2004 | 60. m/0.25 mm/0.25 μm, He; Program: 35C(0.7min) => 20C/min => 70C => 4C/min => 240C |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | OV-101 | 120. | 1034. | Lipp, Krasnykh, et al., 2008 | Helium; Column length: 50. m; Column diameter: 0.25 mm |
Capillary | OV-101 | 130. | 1034. | Lipp, Krasnykh, et al., 2008 | Helium; Column length: 50. m; Column diameter: 0.25 mm |
Capillary | OV-101 | 140. | 1032. | Lipp, Krasnykh, et al., 2008 | Helium; Column length: 50. m; Column diameter: 0.25 mm |
Capillary | OV-101 | 150. | 1029. | Lipp, Krasnykh, et al., 2008 | Helium; Column length: 50. m; Column diameter: 0.25 mm |
Capillary | OV-101 | 220. | 1033. | Lipp, Krasnykh, et al., 2008 | Helium; Column length: 50. m; Column diameter: 0.25 mm |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 | 1069. | Jung, Wichmann, et al., 1999 | 25. m/0.20 mm/0.33 μm, 50. C @ 3. min, 5. K/min; Tend: 180. C |
Capillary | Ultra-1 | 1032. | 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 | Polydimethyl siloxane with 5 % Ph groups | 1069. | Robinson, Adams, et al., 2012 | Program: not specified |
Capillary | Polydimethyl siloxane with 5 % Ph groups | 1072. | Robinson, Adams, et al., 2012 | Program: not specified |
Capillary | SPB-1 | 1043. | Bosch-Fuste, Riu-Aumatell, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 40C(10min) => 2C/min => 200C(1min) => 2C/min => 250C (10min) |
Capillary | SE-30 | 1043. | Vinogradov, 2004 | Program: not specified |
Capillary | HP-5 | 1064. | Jordán, Goodner, et al., 2002 | 30. m/0.25 mm/0.25 μm; Program: not specified |
Capillary | Methyl Silicone | 1040. | Zenkevich, 1999 | Program: not specified |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 1035. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | VF-Wax MS | 1574. | Duarte, Dias, et al., 2010 | 60. m/0.25 mm/0.25 μm, Helium, 60. C @ 5. min, 3. K/min, 220. C @ 25. min |
Capillary | DB-Wax | 1574. | Zhao, Xu, et al., 2009 | 30. m/0.25 mm/0.25 μm, Helium, 40. C @ 2. min, 3. K/min, 230. C @ 5. min |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1571. | Welke, Manfroi, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
Capillary | DB-Wax | 1572. | Welke, Manfroi, et al., 2012 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
Capillary | DB-Wax | 1572. | Zhao, Xu, et al., 2009 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
Capillary | Supelcowax-10 | 1582. | Bosch-Fuste, Riu-Aumatell, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 40C(10min) => 2C/min => 200C(1min) => 2C/min => 250C (10min) |
Capillary | Carbowax 20M | 1542. | Vinogradov, 2004 | Program: not specified |
References
Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Stewart, 2004
Stewart, J.J.P.,
Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation,
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Verevkin, Beckhaus, et al., 1992
Verevkin, S.P.; Beckhaus, H.-D.; Ruchardt, C.,
Geminale substituenteneffekte Teil 5α. Standardbildungsenthalpien von alkylsubstituierten Malonsaure- und α-aminocarbonsaureestern,
Thermochim. Acta, 1992, 197, 27-39. [all data]
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]
Lecat, 1943
Lecat, M.,
Azeotropes of Ethyl Urethane and other Azeotropes,
C. R. Hebd. Seances Acad. Sci., 1943, 217, 273. [all data]
Timmermans, 1911
Timmermans, J.,
Researches on the freezing point of organic liquid compounds,
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Timmermans, 1952
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Freezing points of organic compounds. VVI New determinations.,
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Palomaa and Mikkila, 1942
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Etherlike Compounds XXVII Turbid Phases in Compounds with Reactivity Minimums,
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Steele, Chirico, et al., 2002
Steele, W.V.; Chirico, R.D.; Cowell, A.B.; Knipmeyer, S.E.; Nguyen, A.,
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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Stephenson and Malanowski, 1987
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Stull, 1947
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Vapor Pressure of Pure Substances. Organic and Inorganic Compounds,
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Cumming and Kebarle, 1978
Cumming, J.B.; Kebarle, P.,
Summary of gas phase measurements involving acids AH. Entropy changes in proton transfer reactions involving negative ions. Bond dissociation energies D(A-H) and electron affinities EA(A),
Can. J. Chem., 1978, 56, 1. [all data]
Muftakhov, Vasil'ev, et al., 1999
Muftakhov, M.V.; Vasil'ev, Y.V.; Mazunov, V.A.,
Determination of electron affinity of carbonyl radicals by means of negative ion mass spectrometry,
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Tudor and Moldovan, 1999
Tudor, E.; Moldovan, D.,
Temperature Dependence of the Retention Index for Perfumery Compounds on a Se-30 Glass Capillary Column. II. The Hyperbolic Equation,
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Tudor, 1997
Tudor, E.,
Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations,
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Brander, Kepner, et al., 1980
Brander, C.F.; Kepner, R.E.; Webb, A.D.,
Identification of Some Volatile Compounds of Wine of Vitis Vinifera Cultivar Pinot Noir,
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Wong, K.C.; Teng, Y.E.,
Volatile Components of Mimusops elengi L. Flowers,
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Hancock and Peters, 1991
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Retention index monitoring of compounds of chemical defence interest using thermal desorption gas chromatography,
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van den Dool and Kratz, 1963
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A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography,
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Andriamaharavo, 2014
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Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]
Boulanger and Crouzet, 2001
Boulanger, R.; Crouzet, J.,
Identification of the aroma components of acerola (Malphigia glabra L.): free and bound flavor compounds,
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Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D.,
Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry,
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Determination of key odorant compounds in freshly distilled cognac using GC-O, GC-MS, and sensory evaluation,
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Notes
Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Gas Chromatography, References
- Symbols used in this document:
Tboil Boiling point Tfus Fusion (melting) point ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction 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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