Chemical Properties of 1,3,6-Heptatriene, 2,5,5-trimethyl- (CAS 29548-02-5)

InChI

InChI=1S/C10H16/c1-6-10(4,5)8-7-9(2)3/h6-8H,1-2H2,3-5H3/b8-7+

InChI Key

BYLJEQIUXOYKOB-BQYQJAHWSA-N

Formula

C10H16

SMILES

C=CC(C)(C)C=CC(=C)C

Molecular Weight¹

136.23

CAS

29548-02-5

Other Names

• 2,5,5-Trimethyl-1,3,6-heptatriene
• 3,3,6-Trimethyl-1,4,6-heptatriene
• Artemisia triene

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	67.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.57	kJ/mol	Joback Calculated Property
ΔvapH°	45.39	kJ/mol	Relay (1.0) Calculated Property
IE	8.43	eV	Relay (1.0) Calculated Property
log10WS	-4.12		Relay (1.0) Calculated Property
logPoct/wat	3.331		Crippen Calculated Property
McVol	138.860	ml/mol	McGowan Calculated Property
Inp	[918.00; 929.00]
Inp	922.00		NIST
Inp	923.00		NIST
Inp	918.00		NIST
Inp	924.00		NIST
Inp	928.00		NIST
Inp	921.00		NIST
Inp	929.00		NIST
Inp	924.00		NIST
Inp	927.00		NIST
Inp	923.00		NIST
Ip	1072.00		NIST
Tboil	411.38	K	Relay (1.0) Calculated Property
Tfus	222.93	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[182.69; 448.83]	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			-5.05300e+01
Coefficient B			1.05956e+00
Coefficient C			-8.23900e-04
Coefficient D			2.63700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	182.69	J/mol×K	273.00	Calculated Property
Cp,gas	232.88	J/mol×K	353.78	Calculated Property
Cp,gas	275.96	J/mol×K	434.56	Calculated Property
Cp,gas	312.78	J/mol×K	515.33	Calculated Property
Cp,gas	344.17	J/mol×K	596.11	Calculated Property
Cp,gas	370.96	J/mol×K	676.89	Calculated Property
Cp,gas	393.99	J/mol×K	757.67	Calculated Property
Cp,gas	414.09	J/mol×K	838.44	Calculated Property
Cp,gas	432.09	J/mol×K	919.22	Calculated Property
Cp,gas	448.83	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,3,6-Heptatriene, 2,5,5-trimethyl-.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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