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Experimental data for C5H12S (Propane, 2-methyl-2-(methylthio)-)

22 02 02 11 45
Other names
2-Methyl-2-(methylthio)-propane; 3,3-Dimethyl-2-thiabutane; Methyl t-butyl sulfide; Methyl tert-butyl sulfide; Propane, 2-methyl-2-(methylthio)-; Sulfide, tert-butyl methyl; tert-Butyl Methyl sulfide; tert-Butyl methyl sulphide; tert-butyl(methyl)sulfane;
INChI INChIKey SMILES IUPAC name
InChI=1S/C5H12S/c1-5(2,3)6-4/h1-4H3 CJFVCTVYZFTORU-UHFFFAOYSA-N CC(SC)(C)C tert-butyl(methyl)sulfane
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 -121.04 0.75 kJ mol-1 webbook 0K from TRC
Hfg(0K) enthalpy of formation -86.14 0.75 kJ mol-1 webbook 0K from TRC
Entropy (298.15K) entropy     J K-1 mol-1  
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity     kJ mol-1  
Heat Capacity (298.15K) heat capacity 143.80   J K-1 mol-1 TRC
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
1 A' 2967   1969Sco/El-:317      
2 A' 2967   1969Sco/El-:317      
3 A' 2967   1969Sco/El-:317      
4 A' 2967   1969Sco/El-:317      
5 A' 2924   1969Sco/El-:317      
6 A' 2875   1969Sco/El-:317      
7 A' 2875   1969Sco/El-:317      
8 A' 1460   1969Sco/El-:317      
9 A' 1460   1969Sco/El-:317      
10 A' 1445   1969Sco/El-:317      
11 A' 1435   1969Sco/El-:317      
12 A' 1391   1969Sco/El-:317      
13 A' 1364   1969Sco/El-:317      
14 A' 1318   1969Sco/El-:317      
15 A' 1210   1969Sco/El-:317      
16 A' 1161   1969Sco/El-:317      
17 A' 1026   1969Sco/El-:317      
18 A'            
19 A' 932   1969Sco/El-:317      
20 A' 815   1969Sco/El-:317      
21 A' 722   1969Sco/El-:317      
22 A' 588   1969Sco/El-:317      
23 A' 419   1969Sco/El-:317      
24 A' 367   1969Sco/El-:317      
25 A' 322   1969Sco/El-:317      
26 A'            
27 A' 226   1969Sco/El-:317      
28 A" 2967   1969Sco/El-:317      
29 A" 2967   1969Sco/El-:317      
30 A" 2967   1969Sco/El-:317      
31 A" 2967   1969Sco/El-:317      
32 A" 2875   1969Sco/El-:317      
33 A" 1460   1969Sco/El-:317      
34 A" 1445   1969Sco/El-:317      
35 A" 1445   1969Sco/El-:317      
36 A" 1435   1969Sco/El-:317      
37 A" 1364   1969Sco/El-:317      
38 A" 1181   1969Sco/El-:317      
39 A" 1026   1969Sco/El-:317      
40 A"            
41 A" 952   1969Sco/El-:317      
42 A" 932   1969Sco/El-:317      
43 A" 403   1969Sco/El-:317      
44 A" 305   1969Sco/El-:317      
45 A"            
46 A"            
47 A"            
48 A"            

vibrational zero-point energy: 32447.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C5H12S (Propane, 2-methyl-2-(methylthio)-).
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 C5H12S (Propane, 2-methyl-2-(methylthio)-).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Propane, 2-methyl-2-(methylthio)-

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 C5H12S (Propane, 2-methyl-2-(methylthio)-).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 12
C-C 3
C-S 2

Connectivity
Atom 1 Atom 2
S1 C2
S1 C4
C2 C3
C2 C7
C2 C8
C3 H6
C3 H17
C3 H18
C4 H5
C4 H9
C4 H10
C7 H12
C7 H13
C7 H15
C8 H11
C8 H14
C8 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
8.380 0.050     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' C1 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 C5H12S (Propane, 2-methyl-2-(methylthio)-).
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       Cs 2 3

Calculated electric quadrupole moments for C5H12S (Propane, 2-methyl-2-(methylthio)-).
References
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squib reference DOI
1969Sco/El-:317 Scott and El-Sabban. A Valence Force Field for Aliphatic Sulfur Compounds: Alkanethiols and Thioalkanes. J. Mol. Spec. Vol. 30. pgs. 317-337. 10.1016/0022-2852(69)90267-7
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

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