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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for C5H12O (Propane, 1-ethoxy-)

Other names
1-Ethoxypropane; Ether, ethyl propyl; Ethyl n-propyl ether; Ethyl propyl ether; n-C3H7OC2H5; Propane, 1-ethoxy-; Propyl ethyl ether; UN 2615; ether;
INChI
InChI=1/C5H12O/c1-3-5-6-4-2/h3-5H2,1-2H3

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies		 Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   180  
Energy 298.15K   169  
Atomization Enthalpy 298.15K x165x
Atomization Enthalpy 0K  166 
Entropy (298.15K) entropy  158 
Entropy at any temperature   158  
Integrated Heat Capacity integrated heat capacity  157 
Heat Capacity (Cp) Heat capacity  157 
Nuclear Repulsion Energy   168  
HOMO-LUMO Energies HOMO energies   154  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  143  
Internal Coordinates bond lengths bond angles  143 
Products of moments of inertia moments of inertia  161 
Rotational Constants rotational constants  165 
Point Group  166 
Vibrations Vibrational Frequencies vibrations  164 
Vibrational Intensities  163 
Zero-point energies  164 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole  148 
Quadrupole quadrupole  143 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1