return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Experimental > One molecule all properties

Experimental data for C4H10O (Ethanol, 1,1-dimethyl-)

22 02 02 11 45
Other names
1,1-Dimethylethanol; 2-Methyl-2-propanol; 2-Methylpropan-2-ol; 2-Methylpropanol-2; 2-Propanol, 2-methyl-; Alcool butylique tertiaire; Butanol tertiaire; Ethanol, 1,1-Dimethyl-; Methanol, trimethyl-; t-Butanol; t-Butyl alchohol; t-Butyl hydroxide; tert-Butanol; tert-Butyl Alcohol; tert-Butyl hydroxide; tert-C4H9OH; Trimethylmethanol; Trimethylcarbinol;
INChI INChIKey SMILES IUPAC name
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3 DKGAVHZHDRPRBM-UHFFFAOYSA-N CC(C)(O)C 2-Methylpropan-2-ol
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 -312.40   kJ mol-1 TRC
Hfg(0K) enthalpy of formation -282.20   kJ mol-1 TRC
Entropy (298.15K) entropy 326.70   J K-1 mol-1 TRC
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 20.66   kJ mol-1 TRC
Heat Capacity (298.15K) heat capacity 113.63   J K-1 mol-1 webbook
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 C4H10O (Ethanol, 1,1-dimethyl-).
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 C4H10O (Ethanol, 1,1-dimethyl-).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Ethanol, 1,1-dimethyl-

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
rCO 1.446   1 15 1992Kuchitsu(II/21)
rCC 1.529   1 5 1992Kuchitsu(II/21)
rCH 1.117   2 5 1992Kuchitsu(II/21)
aHOC 108 1 15 14 1992Kuchitsu(II/21)
aCCC 110.9 5 1 9 1992Kuchitsu(II/21)
aHCH 108.5 2 5 3 1992Kuchitsu(II/21)

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C4H10O (Ethanol, 1,1-dimethyl-).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 9
H-O 1
C-C 3
C-O 1

Connectivity
Atom 1 Atom 2
C1 C5
C1 C9
C1 C13
C1 O15
H2 C5
H3 C5
H4 C5
H6 C9
H7 C9
H8 C9
H10 C13
H11 C13
H12 C13
H14 O15
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
9.900 0.030 10.260   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       1.740 1971Vau:21 ± 0.04 Cs 2 3
1 2 1A C1 False           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 C4H10O (Ethanol, 1,1-dimethyl-).
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
1 2 1A C1 False       C1 3 5

Calculated electric quadrupole moments for C4H10O (Ethanol, 1,1-dimethyl-).
References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to [email protected].
squib reference DOI
1971Vau:21 WE Vaughan, Digest of literature on dielectrics, v.33, 1969, 21  
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.  
TRC Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

Got a better number? Please email us at [email protected]

Browse
PreviousNext