Chemical Properties of Tetrathiafulvalene (CAS 31366-25-3)

Tetrathiafulvalene

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InChI
InChI=1S/C6H4S4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H
InChI Key
FHCPAXDKURNIOZ-UHFFFAOYSA-N
Formula
C6H4S4
SMILES
C1=CSC(=C2SC=CS2)S1
Molecular Weight1
204.36
CAS
31366-25-3
Other Names
  • 1,3-Dithiole, 2-(1,3-dithiol-2-ylidene)-
  • 1,4,5,8-Tetrathiafulvalene
  • «DELTA»2,2'-Bi-1,3-dithiole
  • «delta»-2:2'-bis(1,3-dithiazole)
Sources

Physical Properties

Property Value Unit Source
Δcsolid -5619.50 ± 1.70 kJ/mol NIST
Δf 318.22 kJ/mol Joback Calculated Property
Δfgas 325.91 kJ/mol Joback Calculated Property
Δfsolid 290.80 ± 1.70 kJ/mol NIST
Δfus 14.54 kJ/mol Joback Calculated Property
Δvap 55.53 kJ/mol Joback Calculated Property
IE [6.30; 7.00] eV Show Hide
IE Outlier 6.30 eV NIST
IE 7.00 eV NIST
IE 6.72 eV NIST
IE 6.83 eV NIST
IE 6.92 ± 0.03 eV NIST
IE 6.83 eV NIST
logPoct/wat 4.02 Crippen Calculated Property
Pc 5791.74 kPa Joback Calculated Property
Tboil 575.34 K Joback Calculated Property
Tc 890.86 K Joback Calculated Property
Tfus 548.78 K Joback Calculated Property
Vc 0.40 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 231.96 J/mol×K 575.34 Joback Calculated Property
ΔsubH 95.00 ± 1.00 kJ/mol 345.0 NIST
ΔsubH 92.00 ± 6.30 kJ/mol 351.0 NIST
ΔvapH 95.30 kJ/mol 343.0 NIST

Molecular Descriptors

Joback and Reid Groups
=C< (ring) 2
-S- (ring) 4
=CH- (ring) 4

Similar Compounds

4,5,4',5'-Tetramethyl-[2,2']bi[[1,3]dithiolindene]. 3,5-dithia-1-octene. 2-Ethylidene[1,3]dithiane. (E) 1,2-Di(ethylthio)ethene. 2-Butylidene-1,3-dithiolane. 2-Hexadecylidene-1,3-dithiolane. 2-Heptadecylidene-1,3-dithiolane. 2-Nonylidene-1,3-dithiolane. 2-Pentadecylidene-1,3-dithiolane. 4,6-dithia-1,8-nonadiene. 2-ethyl-1,3-dithiacyclohex-4-ene. Divinyl sulfoxide. 4,6-dithia-1-heptene. Divinyl sulfide. 2-vinyl-4H-1,3-dithiin.

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.