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Experimental data for C4H8O2 (1,3-Dioxolane, 2-methyl-)

22 02 02 11 45
Other names
1,3-Dioxolane, 2-methyl-; 2-Methyl-1,3-dioxacyclopentane; 2-Methyl-1,3-dioxolane; 2-Methyldioxolane; 2-Methyldioxole; Methyldioxolane;
INChI INChIKey SMILES IUPAC name
InChI=1S/C4H8O2/c1-4-5-2-3-6-4/h4H,2-3H2,1H3 HTWIZMNMTWYQRN-UHFFFAOYSA-N CC1OCCO1 2-Methyl-1,3-dioxolane
State Conformation
1A C1
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 -350.20 3.35 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   3.35 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

Calculated vibrational frequencies for C4H8O2 (1,3-Dioxolane, 2-methyl-).
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 C4H8O2 (1,3-Dioxolane, 2-methyl-).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of 1,3-Dioxolane, 2-methyl-

Point Group C1


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 1.102   1 2 1992Kuchitsu(II/21)
rCC 1.522   1 5 1992Kuchitsu(II/21) average
rCO 1.422   5 7 1992Kuchitsu(II/21) average
aCCO 105.2 7 12 9 1992Kuchitsu(II/21)
aCCO 110.9 1 5 7 1992Kuchitsu(II/21) to methyl
aHCH 118 2 1 3 1992Kuchitsu(II/21) !assumed

These cartesians were determined using some assumed coordinate values. Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C4H8O2 (1,3-Dioxolane, 2-methyl-).

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 4
C-O 2

Connectivity
Atom 1 Atom 2
C1 H2
C1 H3
C1 H4
C1 C5
C5 H6
C5 O7
C5 O8
O7 C12
O8 C9
C9 H10
C9 H11
C9 C12
C12 H13
C12 H14
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A
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 C1 True           C1 3 5
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 C4H8O2 (1,3-Dioxolane, 2-methyl-).
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 C1 True       C1 3 5

Calculated electric quadrupole moments for C4H8O2 (1,3-Dioxolane, 2-methyl-).
References
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squib reference DOI
1992Kuchitsu(II/21) Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 21: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1992.  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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