Chemical Properties of (E)-1-(2,3,6-trimethylphenyl)buta-1,3-diene (TPB, 1)

InChI

InChI=1S/C13H16/c1-5-6-7-13-11(3)9-8-10(2)12(13)4/h5-9H,1H2,2-4H3

InChI Key

CBIAGJZZVUQDOC-VOTSOKGWSA-N

Formula

C13H16

SMILES

C=C/C=C/c1c(C)ccc(C)c1C

Molecular Weight¹

172.27

Other Names

• tert-1-(2,3,6-Trimethylphenyl)buta-1,3-diene

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	21.22	kJ/mol	Joback Calculated Property
logPoct/wat	3.811		Crippen Calculated Property
McVol	161.670	ml/mol	McGowan Calculated Property
I	[1832.00; 1832.00]
I	1832.00		NIST
I	1832.00		NIST
I	1832.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[207.84; 503.27]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.71100e+01
Coefficient B			9.81460e-01
Coefficient C			-6.20180e-04
Coefficient D			1.59100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	207.84	J/mol×K	273.00	Calculated Property
Cp,gas	259.53	J/mol×K	353.78	Calculated Property
Cp,gas	305.33	J/mol×K	434.56	Calculated Property
Cp,gas	345.74	J/mol×K	515.33	Calculated Property
Cp,gas	381.27	J/mol×K	596.11	Calculated Property
Cp,gas	412.42	J/mol×K	676.89	Calculated Property
Cp,gas	439.69	J/mol×K	757.67	Calculated Property
Cp,gas	463.59	J/mol×K	838.44	Calculated Property
Cp,gas	484.61	J/mol×K	919.22	Calculated Property
Cp,gas	503.27	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0012135; 0.0001639]	Pa×s	[293.41; 527.02]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.12309e+01
Coefficient B			1.32524e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			293.41
Temperature range, max.			527.02
η	0.0012135	Pa×s	293.41	Calculated Property
η	0.0008406	Pa×s	319.37	Calculated Property
η	0.0006154	Pa×s	345.32	Calculated Property
η	0.0004706	Pa×s	371.28	Calculated Property
η	0.0003727	Pa×s	397.24	Calculated Property
η	0.0003037	Pa×s	423.20	Calculated Property
η	0.0002534	Pa×s	449.15	Calculated Property
η	0.0002157	Pa×s	475.11	Calculated Property
η	0.0001867	Pa×s	501.07	Calculated Property
η	0.0001639	Pa×s	527.02	Calculated Property

Similar Compounds

Find more compounds similar to (E)-1-(2,3,6-trimethylphenyl)buta-1,3-diene (TPB, 1).

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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