Chemical Properties of (E,E)-1,3,11-Tridecatriene-5,7,9-triyne

InChI

InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7H,1H2,2H3/b6-4+,7-5+

InChI Key

KAGUESUDHDXNCN-YDFGWWAZSA-N

Formula

C13H10

SMILES

C=CC=CC#CC#CC#CC=CC

Molecular Weight¹

166.22

Other Names

• (E,E)-1,3,11-Tridecatrien-5,7,9-triyne
• 1,3(E),11(E)-Tridecatrien-5,7,9-triyne

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.0903		Relay (1.0) Calculated Property
ΔfG°	915.26	kJ/mol	Joback Calculated Property
ΔfH°gas	813.93	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.92	kJ/mol	Joback Calculated Property
ΔvapH°	63.67	kJ/mol	Relay (1.0) Calculated Property
IE	8.24	eV	Relay (1.0) Calculated Property
logPoct/wat	2.315		Crippen Calculated Property
McVol	155.330	ml/mol	McGowan Calculated Property
Pc	2953.69	kPa	Joback Calculated Property
Inp	[1685.00; 1685.00]
Inp	1685.00		NIST
Inp	1685.00		NIST
Inp	1685.00		NIST
Inp	1685.00		NIST
I	[2462.00; 2462.00]
I	2462.00		NIST
I	2462.00		NIST
I	2462.00		NIST
Tboil	458.14	K	Relay (1.0) Calculated Property
Tc	641.46	K	Relay (1.0) Calculated Property
Tfus	318.04	K	Relay (1.0) Calculated Property
Vc	0.518	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[192.75; 416.97]	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			1.23900e+01
Coefficient B			8.09420e-01
Coefficient C			-5.97480e-04
Coefficient D			1.92640e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	192.75	J/mol×K	273.00	Calculated Property
Cp,gas	232.49	J/mol×K	353.78	Calculated Property
Cp,gas	267.11	J/mol×K	434.56	Calculated Property
Cp,gas	297.20	J/mol×K	515.33	Calculated Property
Cp,gas	323.39	J/mol×K	596.11	Calculated Property
Cp,gas	346.27	J/mol×K	676.89	Calculated Property
Cp,gas	366.46	J/mol×K	757.67	Calculated Property
Cp,gas	384.57	J/mol×K	838.44	Calculated Property
Cp,gas	401.20	J/mol×K	919.22	Calculated Property
Cp,gas	416.97	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to (E,E)-1,3,11-Tridecatriene-5,7,9-triyne.

Sources

• Cheméo Relay (1.0)
• 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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