Propanenitrile


Gas phase thermochemistry 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfgas12.30kcal/molCcrHall and Baldt, 1971 

Condensed phase thermochemistry 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Δfliquid3.70kcal/molCcrHall and Baldt, 1971ALS
Quantity Value Units Method Reference Comment
Δcliquid-465.65 ± 0.13kcal/molCcrHall and Baldt, 1971ALS
Δcliquid-458.5kcal/molCcbLemoult and Jungfleisch, 1909ALS
Quantity Value Units Method Reference Comment
liquid45.251cal/mol*KN/AWeber and Kilpatrick, 1962DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
25.17298.15Mirzaliev, Shakhuradov, et al., 1987T = 193 to 353 K. Unsmoothed experimental datum given as 1.845 kJ/kg*K at 293 K. Cp(liq) = 1.9082 + 0.0027614T/K + 9.3056x10-6T2/K2 kJ/kg*K (193 to 353 K). Note, second term should be negative.; DH
25.33303.15Guseinov and Mirzaliev, 1985T = 303 to 363 K. p = 0.1 MPa. Unsoothed experimental datum given as 1.9250 kJ/kg*K.; DH
26.98297.Hall and Baldt, 1971DH
28.561298.15Weber and Kilpatrick, 1962T = 15 to 300 K.; DH

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
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
DH - Eugene S. Domalski and Elizabeth D. Hearing
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis

Quantity Value Units Method Reference Comment
Tboil370. ± 1.KAVGN/AAverage of 31 out of 35 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus180. ± 7.KAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple180.37KN/AWeber and Kilpatrick, 1962, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.02 K; TRC
Quantity Value Units Method Reference Comment
Tc561.3KN/ACastillo-Lopez and Trejo Rodriguez, 1987Uncertainty assigned by TRC = 0.2 K; Visual, TE with digital voltmeter calibr. by meas. on alkanes.; TRC
Tc558.7KN/AGuye and Mallet, 1902Uncertainty assigned by TRC = 2. K; TRC
Tc558.85KN/AGuye and Mallet, 1902, 2Uncertainty assigned by TRC = 1. K; TRC
Tc558.85KN/AGuye and Mallet, 1902, 2Uncertainty assigned by TRC = 1. K; TRC
Quantity Value Units Method Reference Comment
Pc42.04atmN/ACastillo-Lopez and Trejo Rodriguez, 1987Uncertainty assigned by TRC = 0.099 atm; Visual; TRC
Pc41.25atmN/AGuye and Mallet, 1902Uncertainty assigned by TRC = 0.9000 atm; TRC
Pc41.2000atmN/AGuye and Mallet, 1902, 2Uncertainty assigned by TRC = 0.8000 atm; TRC
Pc41.4000atmN/AGuye and Mallet, 1902, 2Uncertainty assigned by TRC = 0.8000 atm; TRC
Quantity Value Units Method Reference Comment
Δvap8.7 ± 0.2kcal/molAVGN/AAverage of 6 values; Individual data points

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
8.6319298.15N/AWeber and Kilpatrick, 1962P = 6.29 kPa; DH
7.603371.N/AMajer and Svoboda, 1985 
8.63303.AStephenson and Malanowski, 1987Based on data from 288. to 371. K.; AC
8.77326.BGBaldt and Hall, 1971Based on data from 308. to 363. K.; AC
8.72280.N/AMilazzo, 1956Based on data from 189. to 295. K. See also Boublik, Fried, et al., 1984.; AC
8.58323.N/ADreisbach and Shrader, 1949Based on data from 308. to 370. K. See also Dreisbach and Martin, 1949 and Boublik, Fried, et al., 1984.; AC

Entropy of vaporization

ΔvapS (cal/mol*K) Temperature (K) Reference Comment
28.94298.15Weber and Kilpatrick, 1962P; DH

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
308.7 to 370.503.611611036.424-83.76Dreisbach and Shrader, 1949Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
1.20180.4Domalski and Hearing, 1996AC

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
2.31177.0Domalski and Hearing, 1996CAL
6.671180.4

Enthalpy of phase transition

ΔHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.40791176.96crystaline, IIcrystaline, IWeber and Kilpatrick, 1962DH
1.2022180.37crystaline, IliquidWeber and Kilpatrick, 1962DH

Entropy of phase transition

ΔStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
2.30176.96crystaline, IIcrystaline, IWeber and Kilpatrick, 1962DH
6.666180.37crystaline, IliquidWeber and Kilpatrick, 1962DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Reaction thermochemistry 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:
B - John E. Bartmess
RCD - Robert C. Dunbar
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

C3H4N- + Hydrogen cation = Propanenitrile

By formula: C3H4N- + H+ = C3H5N

Quantity Value Units Method Reference Comment
Δr375.0 ± 2.1kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Δr367.4 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

C3H4N- + Hydrogen cation = Propanenitrile

By formula: C3H4N- + H+ = C3H5N

Quantity Value Units Method Reference Comment
Δr392.0 ± 5.1kcal/molG+TSMerrill, Dahlke, et al., 1996gas phase; comparable to H2O.; B
Quantity Value Units Method Reference Comment
Δr384.0 ± 5.0kcal/molIMRBMerrill, Dahlke, et al., 1996gas phase; comparable to H2O.; B

Sodium ion (1+) + Propanenitrile = (Sodium ion (1+) • Propanenitrile)

By formula: Na+ + C3H5N = (Na+ • C3H5N)

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
24.6298.IMREMcMahon and Ohanessian, 2000Anchor alanine=39.89; RCD

Ethyl isocyanide = Propanenitrile

By formula: C3H5N = C3H5N

Quantity Value Units Method Reference Comment
Δr-21.5 ± 1.0kcal/molCmBaghal-Vayjooee, Collister, et al., 1977gas phase; Heat of isomerization; ALS

Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/(kg*bar)) d(ln(kH))/d(1/T) (K) Method Reference
27. MN/A

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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C3H5N+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)11.85 ± 0.02eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)189.8kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity182.4kcal/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Reference Comment
0.015092 ± 0.000087Hammer, Diri, et al., 2003B

Ionization energy determinations

IE (eV) Method Reference Comment
11.5 ± 0.25EIChess, Lapp, et al., 1982LBLHLM
11.90PEKimura, Katsumata, et al., 1981LLK
11.85 ± 0.01PEStaley, Kleckner, et al., 1976LLK
11.85PELake and Thompson, 1970RDSH
11.84 ± 0.02PIWatanabe, Nakayama, et al., 1962RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH2N+14.88?EIHeerma, deRidder, et al., 1969RDSH
C2H2+14.70?EIHeerma, deRidder, et al., 1969RDSH
C2H3+15.40?EIHeerma, deRidder, et al., 1969RDSH
C2H4+12.40 ± 0.05HCNEIFranklin, Wada, et al., 1966RDSH
C3H4N+13.00HEIHeerma, deRidder, et al., 1969RDSH
C3H4N+12.55 ± 0.05HEIFranklin, Wada, et al., 1966RDSH

De-protonation reactions

C3H4N- + Hydrogen cation = Propanenitrile

By formula: C3H4N- + H+ = C3H5N

Quantity Value Units Method Reference Comment
Δr375.0 ± 2.1kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Δr367.4 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

C3H4N- + Hydrogen cation = Propanenitrile

By formula: C3H4N- + H+ = C3H5N

Quantity Value Units Method Reference Comment
Δr392.0 ± 5.1kcal/molG+TSMerrill, Dahlke, et al., 1996gas phase; comparable to H2O.; B
Quantity Value Units Method Reference Comment
Δr384.0 ± 5.0kcal/molIMRBMerrill, Dahlke, et al., 1996gas phase; comparable to H2O.; B

Ion clustering 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: Robert C. Dunbar

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

Sodium ion (1+) + Propanenitrile = (Sodium ion (1+) • Propanenitrile)

By formula: Na+ + C3H5N = (Na+ • C3H5N)

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
24.6298.IMREMcMahon and Ohanessian, 2000Anchor alanine=39.89

IR Spectrum

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

Gas Phase Spectrum

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IR spectrum
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Additional Data

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Owner NIST Standard Reference Data Program
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Sadtler Research Labs Under US-EPA Contract
State gas

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

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

Spectrum

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Mass spectrum
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Additional Data

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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 Japan AIST/NIMC Database- Spectrum MS-NW- 774
NIST MS number 227644

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Vibrational and/or electronic energy levels

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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: Takehiko Shimanouchi

Symmetry:   Cs     Symmetry Number σ = 1


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

a' 1 CH3 d-str 3001  C 3001 VS liq. 2999 S liq. OV14)
a' 2 CH2 s-str 2955  C 2955 VS liq. 2949 VS p liq.
a' 3 CH3 s-str 2900  C 2900 S liq. 2898 S p liq.
a' 4 CN str 2254  C 2254 VS liq. 2251 VS p liq.
a' 5 CH3 d-deform 1465  C 1465 S liq. 1466 VS p liq. SF16)
a' 6 CH2 scis 1433  C 1433 S liq. 1436 M p liq.
a' 7 CH3 s-deform 1387  C 1387 M liq. 1374 VW p liq.
a' 8 CH2 wag 1319  C 1319 M liq. 1322 W p liq.
a' 9 C-CN str 1077  C 1077 S liq. 1078 M p liq.
a' 10 CC str 1005  C 1005 M liq. 1010 S p liq.
a' 11 CH3 rock 836  C 836 W liq. 838 S p liq.
a' 12 CCC deform 545  C 545 M liq. 548 M p liq.
a' 13 CCN bend 226  C 226 M liq. 226 M p liq.
a 14 CH3 d-str 3001  C 3001 VS liq. 2999 S liq. OV1)
a 15 CH2 a-str 2849  C 2849 S liq. 2850 M liq.
a 16 CH3 d-deform 1465  C 1465 S liq. 1466 VS dp liq. SF5)
a 17 CH2 twist 1256  C 1256 VW liq. 1270 VW dp liq.
a 18 CH3 rock 1022  E CF
a 19 CH2 rock 786  C 786 M liq. 784 VW dp liq.
a 20 CCN bend 378  C 378 M liq. 378 M dp liq.
a 21 Torsion 222  C MW

Source: Shimanouchi, 1972

Notes

VSVery strong
SStrong
MMedium
WWeak
VWVery weak
pPolarized
dpDepolarized
CFCalculated frequency
SFCalculation shows that the frequency approximately equals that of the vibration indicated in the parentheses.
OVOverlapped by band indicated in parentheses.
MWTorsional Frequency calculated from microwave spectroscopic data.
C3~6 cm-1 uncertainty
E15~30 cm-1 uncertainty

Gas Chromatography

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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryHP-1100.543.33Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1110.543.83Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1120.544.44Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1130.545.05Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1140.545.79Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1150.546.65Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1160.547.65Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1170.548.60Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1180.549.63Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1190.550.75Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-120.543.13Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-130.542.69Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-140.542.41Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-150.542.29Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-160.542.32Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-170.542.38Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-180.542.60Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-190.542.90Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryBPX-530.592.Aflalaye, Sternberg, et al., 199512. m/0.15 mm/0.25 μm, H2
CapillaryCP Sil 5 CB20.545.3Do and Raulin, 199225. m/0.15 mm/2. μm, H2
CapillaryPoraPLOT Q100.523.Do and Raulin, 198910. m/0.32 mm/10. μm, H2
CapillaryPoraPLOT Q160.527.Do and Raulin, 198910. m/0.32 mm/10. μm, H2
PackedSE-30100.547.Winskowski, 1983Gaschrom Q; Column length: 2. m
PackedApiezon L150.533.Brown, Chapman, et al., 1968N2, DCMS-treated Chromosorb W; Column length: 2.3 m
PackedApiezon L130.524.Wehrli and Kováts, 1959Celite; Column length: 2.25 m
PackedApiezon L70.510.Wehrli and Kováts, 1959Celite; Column length: 2.25 m

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

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Column type Active phase I Reference Comment
CapillaryDB-5573.7Xu, van Stee, et al., 200330. m/0.25 mm/1. μm, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryPolydimethyl siloxane105.554.Tello, Lebron-Aguilar, et al., 2009 
CapillaryPolydimethyl siloxane75.554.Tello, Lebron-Aguilar, et al., 2009 
CapillaryPolydimethyl siloxane90.555.Tello, Lebron-Aguilar, et al., 2009 
CapillaryOV-10132.557.Blazso, Ujszaszi, et al., 1980Column length: 20. m; Column diameter: 0.23 mm

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-101544.Zenkevich, 200525. m/0.20 mm/0.10 μm, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C

Normal alkane RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryMethyl Silicone524.N/AProgram: not specified
CapillarySPB-1539.Flanagan, Streete, et al., 199760. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillaryPolydimethyl siloxanes542.Zenkevich and Chupalov, 1996Program: not specified
CapillarySPB-1539.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C
CapillarySPB-1580.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: not specified
CapillaryOV-1580.Ramsey and Flanagan, 1982Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-Wax1023.Umano, Hagi, et al., 1995He, 40. C @ 2. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 200. C

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillarySupelcowax 101046.Soria, Martinez-Castro, et al., 200850. m/0.25 mm/0.25 μm, Helium; Program: 45 0C (15 min) 3 0C/min -> 75 0C 5 0C/min -> 180 0C (10 min)
CapillaryCarbowax 20M1015.Ramsey and Flanagan, 1982Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Gas Chromatography, NIST Free Links, NIST Subscription Links, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Hall and Baldt, 1971
Hall, H.K., Jr.; Baldt, J.H., Thermochemistry of strained-ring bridgehead nitriles and esters, J. Am. Chem. Soc., 1971, 93, 140-145. [all data]

Lemoult and Jungfleisch, 1909
Lemoult, M.P.; Jungfleisch, M.E., Thermochimie. - Comparaisons entre les nitriles et les carbylamines, Compt. Rend., 1909, 148, 1602-1604. [all data]

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Weber, L.A.; Kilpatrick, J.E., Entropy and related thermodynamic properties of propionitrile, J. Chem. Phys., 1962, 36, 829-834. [all data]

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Notes

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