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Experimental data for C5H8O (Methyl cyclopropyl ketone)

22 02 02 11 45
Other names
1-Cyclopropylethanone; Acetylcyclopropane; Cyclopropyl methyl ketone; Cyclopropylethanone; Ethanone, 1-cyclopropyl-; Ketone, cyclopropyl methyl; Methyl cyclopropyl ketone;
INChI INChIKey SMILES IUPAC name
InChI=1S/C5H8O/c1-4(6)5-2-3-5/h5H,2-3H2,1H3 HVCFCNAITDHQFX-UHFFFAOYSA-N O=C(C)C1CC1 1-Cyclopropylethanone
State Conformation
1A' CS
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation -115.29 1.20 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   1.20 kJ mol-1 webbook
Entropy (298.15K) entropy     J K-1 mol-1  
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity     kJ mol-1  
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 A' 3106   2000Dur/She:213      
2 A' 3054   2000Dur/She:213      
3 A' 3023   2000Dur/She:213      
4 A' 2970   2000Dur/She:213      
5 A' 2929   2000Dur/She:213      
6 A' 1725   2000Dur/She:213      
7 A' 1458   2000Dur/She:213      
8 A' 1441   2000Dur/She:213      
9 A' 1386   2000Dur/She:213      
10 A' 1352   2000Dur/She:213      
11 A' 1201   2000Dur/She:213      
12 A' 1170   2000Dur/She:213      
13 A' 1096   2000Dur/She:213      
14 A' 1038   2000Dur/She:213      
15 A' 958   2000Dur/She:213      
16 A' 900   2000Dur/She:213      
17 A' 808   2000Dur/She:213      
18 A' 748   2000Dur/She:213      
19 A' 587   2000Dur/She:213      
20 A' 385   2000Dur/She:213      
21 A' 246   2000Dur/She:213      
22 A" 3086   2000Dur/She:213      
23 A" 3017   2000Dur/She:213      
24 A" 2966   2000Dur/She:213      
25 A" 1487   2000Dur/She:213      
26 A" 1424   2000Dur/She:213      
27 A" 1176   2000Dur/She:213      
28 A" 1112   2000Dur/She:213      
29 A" 1072   2000Dur/She:213      
30 A" 1028   2000Dur/She:213      
31 A" 865   2000Dur/She:213      
32 A" 822   2000Dur/She:213      
33 A" 601   2000Dur/She:213      
34 A" 265   2000Dur/She:213      
35 A" 125   2000Dur/She:213      
36 A" 61   2000Dur/She:213      

vibrational zero-point energy: 25344.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C5H8O (Methyl cyclopropyl ketone).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
       

Calculated rotational constants for C5H8O (Methyl cyclopropyl ketone).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Methyl cyclopropyl ketone

Point Group Cs


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCH 1.126   3 7 1976Hellwege(II/7) !average
rCC 1.510   2 3 1976Hellwege(II/7) !average
rCO 1.225   1 2 1976Hellwege(II/7)
aCCO 121.8 1 2 3 1976Hellwege(II/7) !average
aHCC 117.2 2 3 7 1976Hellwege(II/7) !average

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C5H8O (Methyl cyclopropyl ketone).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 8
C-C 5
C=O 1

Connectivity
Atom 1 Atom 2
O1 C2
C2 C3
C2 C4
C3 H7
C3 H8
C3 H9
C4 C5
C4 C6
C4 H10
C5 C6
C5 H11
C5 H12
C6 H13
C6 H14
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
    9.460   webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A' Cs True       2.620 1974Hel/Hel(II/6) μa=0.47± 0.17 μb=2.58± 0.26 Cs 2 3
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for C5H8O (Methyl cyclopropyl ketone).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A' Cs True       Cs 2 3

Calculated electric quadrupole moments for C5H8O (Methyl cyclopropyl ketone).
References
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squib reference DOI
1974Hel/Hel(II/6) Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974. 10.1007/b19951 
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  
2000Dur/She:213 Durig, Shen, Drew, and Zhao. Conformational Studies of Cyclopropylmethyl Ketone from Temperature-Dependent FT-IR Spectra of Xenon Solutions. Struct. Chem. Vol. 11. #4. pgs. 213-228. 10.1023/A:1009282225010
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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