II.A.1. (XV.A.) |
Other names |
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Styreen; Styrolene; Benzene, vinyl-; Styron; Vinylbenzene; Styrol; Stirolo; Cinnaminol; Cinnamenol; Phenylethylene; Styrole; Vinylbenzen; Styrol; Vinylbenzol; Styren; Phenylethene; Phenethylene; NCI-C02200; Benzene, ethenyl-; Cinnamol; Cinnamene; Ethenylbenzene; Ethylene, phenyl-; |
INChI |
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InChI=1/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) | 146.90 | 1.00 | kJ mol-1 | webbook | |
Hfg(0K) | 1.00 | kJ mol-1 | webbook | ||
Entropy (298.15K) | 345.10 | 2.10 | J K-1 mol-1 | webbook | |
Integrated Heat Capacity (0 to 298.15K) | kJ mol-1 | ||||
Heat Capacity (298.15K) | 151.29 | 0.76 | J K-1 mol-1 | webbook | |
Barrier to Internal Rotation | 13.8 | kJ mol-1 | 1988Cam/Vog:384 | V2=1151(20) V4=-276(7) cm-1 |
Mode Number | Symmetry | Frequency (cm-1) | Frequency Reference | Intensity (km mol-1) | Int. unc. | Intensity Reference | Comment |
---|---|---|---|---|---|---|---|
1 | A' | 3085 | 2003Gra/Fer:255 | ||||
2 | A' | 3060 | 2003Gra/Fer:255 | ||||
3 | A' | 3055 | 2003Gra/Fer:255 | ||||
4 | A' | 3041 | 2003Gra/Fer:255 | ||||
5 | A' | 3035 | 2003Gra/Fer:255 | ||||
6 | A' | 3027 | 2003Gra/Fer:255 | ||||
7 | A' | 3008 | 2003Gra/Fer:255 | ||||
8 | A' | 2980 | 2003Gra/Fer:255 | ||||
9 | A' | 1630 | 2003Gra/Fer:255 | ||||
10 | A' | 1601 | 2003Gra/Fer:255 | ||||
11 | A' | 1576 | 2003Gra/Fer:255 | ||||
12 | A' | 1494 | 2003Gra/Fer:255 | ||||
13 | A' | 1450 | 2003Gra/Fer:255 | ||||
14 | A' | 1412 | 2003Gra/Fer:255 | ||||
15 | A' | 1334 | 2003Gra/Fer:255 | ||||
16 | A' | 1317 | 2003Gra/Fer:255 | ||||
17 | A' | 1296 | 2003Gra/Fer:255 | ||||
18 | A' | 1202 | 2003Gra/Fer:255 | ||||
19 | A' | 1182 | 2003Gra/Fer:255 | ||||
20 | A' | 1156 | 2003Gra/Fer:255 | ||||
21 | A' | 1083 | 2003Gra/Fer:255 | ||||
22 | A' | 1033 | 2003Gra/Fer:255 | ||||
23 | A' | 1021 | 2003Gra/Fer:255 | ||||
24 | A' | 995 | 2003Gra/Fer:255 | ||||
25 | A' | 775 | 2003Gra/Fer:255 | ||||
26 | A' | 620 | 2003Gra/Fer:255 | ||||
27 | A' | 555 | 2003Gra/Fer:255 | ||||
28 | A' | 436 | 2003Gra/Fer:255 | ||||
29 | A' | 239 | 2003Gra/Fer:255 | ||||
30 | A" | 985 | 2003Gra/Fer:255 | ||||
31 | A" | ||||||
32 | A" | ||||||
33 | A" | 909 | 2003Gra/Fer:255 | ||||
34 | A" | ||||||
35 | A" | 841 | 2003Gra/Fer:255 | ||||
36 | A" | 783 | 2003Gra/Fer:255 | ||||
37 | A" | 699 | 2003Gra/Fer:255 | ||||
38 | A" | 633 | 2003Gra/Fer:255 | ||||
39 | A" | 447 | 2003Gra/Fer:255 | ||||
40 | A" | 422 | 2003Gra/Fer:255 | ||||
41 | A" | 213 | 2003Gra/Fer:255 | ||||
42 | A" |
A | B | C | reference | comment |
---|---|---|---|---|
0.17223 | 0.05154 | 0.03973 | 1988Cam/Vog:384 |
Product of moments of inertia | ||||
---|---|---|---|---|
1.358149E+07 | amu3Å6 | 6.2189276165196E-113 | gm3 cm6 |
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) |
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Atom - Atom Distances
Distances in Å
Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type | Count |
---|---|
C-C | 1 |
C=C | 1 |
C:C | 6 |
H-C | 8 |
Connectivity
Atom 1 | Atom 2 |
---|---|
C1 | C2 |
C1 | C6 |
C1 | C7 |
C2 | C3 |
C2 | H9 |
C3 | C4 |
C3 | H10 |
C4 | C5 |
C4 | H11 |
C5 | C6 |
C5 | H12 |
C6 | H13 |
C7 | C8 |
C7 | H14 |
C8 | H15 |
C8 | H16 |
Energy | Degeneracy | squib |
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Ionization Energies (eV)
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | Electron Affinity | E.A. unc. | reference |
---|---|---|---|---|---|---|
squib | reference |
---|---|
1988Cam/Vog:384 | W Caminati, B Vogelsanger, A Bauder "Rotational Spectrum of Styrene Observed by Microwave Fourier Transform Spectroscopy" J. Mol. Spec. 128, 384-398 (1988) |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) |
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