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Experimental data for C4H10O2 (1,1-Dimethoxyethane)

22 02 02 11 45
Other names
1,1-Dimethoxyethane; 1,1'-Dimethoxyetiane; Acetaldehyde, dimethyl acetal; Dimethyl acetal; Dimethyl aldehyde; Ethane, 1,1-dimethoxy-; Ethylidene dimethyl ether; Methyl formyl;
INChI INChIKey SMILES IUPAC name
InChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3 SPEUIVXLLWOEMJ-UHFFFAOYSA-N CC(OC)OC 1,1-Dimethoxyethane
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 -389.74 0.79 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   0.79 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 C4H10O2 (1,1-Dimethoxyethane).
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 C4H10O2 (1,1-Dimethoxyethane).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of 1,1-Dimethoxyethane

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

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C4H10O2 (1,1-Dimethoxyethane).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 10
C-C 1
C-O 4

Connectivity
Atom 1 Atom 2
O1 C3
O1 C5
O2 C4
O2 C5
C3 H7
C3 H9
C3 H11
C4 H8
C4 H10
C4 H12
C5 C6
C5 H13
C6 H14
C6 H15
C6 H16
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
9.650 10.030     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           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 C4H10O2 (1,1-Dimethoxyethane).
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 C4H10O2 (1,1-Dimethoxyethane).

References
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squib reference DOI
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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