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Experimental data for C3H5ClO2 (Carbonochloridic acid, ethyl ester)

22 02 02 11 45
Other names
Carbonochloridic acid, ethyl ester; Cathyl chloride; Chlorocarbonate D'ethyle; Chlorocarbonic acid, ethyl ester; Chloroformic acid, ethyl ester; Clhorameisensaeureaethylester; ECF; Ethoxycarbonyl chloride; Ethyl chlorocarbonate; Ethyl chloroformate; Ethylchloorformiaat; Ethyle, chloroformiat D'; Ethylester kyseliny chlormravenci; Etil clorocarbonato; Etil cloroformiato; Formic acid, chloro-, ethyl ester; TL 423; ethyl carbonochloridate;
INChI INChIKey SMILES IUPAC name
InChI=1S/C3H5ClO2/c1-2-6-3(4)5/h2H2,1H3 RIFGWPKJUGCATF-UHFFFAOYSA-N O=C(Cl)OCC ethyl carbonochloridate
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 -459.40 1.70 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   1.70 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 C3H5ClO2 (Carbonochloridic acid, ethyl ester).
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 C3H5ClO2 (Carbonochloridic acid, ethyl ester).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Carbonochloridic acid, ethyl ester

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

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C3H5ClO2 (Carbonochloridic acid, ethyl ester).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 5
C-C 1
C-O 2
C=O 1
C-Cl 1

Connectivity
Atom 1 Atom 2
O1 C4
O1 C11
H2 C4
H3 C4
C4 C8
H5 C8
H6 C8
H7 C8
O9 C11
Cl10 C11
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 C3H5ClO2 (Carbonochloridic acid, ethyl ester).
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 C3H5ClO2 (Carbonochloridic acid, ethyl ester).

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

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