Chemical Properties of 1,3,6-Heptatriene, 5-methyl- (CAS 925-52-0)

InChI

InChI=1S/C8H12/c1-4-6-7-8(3)5-2/h4-8H,1-2H2,3H3/b7-6+

InChI Key

NDRUXLROLQGDNL-VOTSOKGWSA-N

Formula

C8H12

SMILES

C=CC=CC(C)C=C

Molecular Weight¹

108.18

CAS

925-52-0

Other Names

• CH2=CHCH=CHCH(CH3)CH=CH2
• 5-Methyl-1,3,6-heptatriene

• 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).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	10.59	kJ/mol	Joback Calculated Property
IE	8.40 ± 0.10	eV	NIST
logPoct/wat	2.551		Crippen Calculated Property
McVol	110.680	ml/mol	McGowan Calculated Property
Ip	[1549.00; 1549.00]
Ip	1549.00		NIST
Ip	1549.00		NIST
Tboil	372.27	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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, 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	[141.26; 344.99]	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			-2.62300e+01
Coefficient B			7.49720e-01
Coefficient C			-5.44200e-04
Coefficient D			1.65700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	141.26	J/mol×K	273.00	Calculated Property
Cp,gas	178.23	J/mol×K	353.78	Calculated Property
Cp,gas	210.40	J/mol×K	434.56	Calculated Property
Cp,gas	238.28	J/mol×K	515.33	Calculated Property
Cp,gas	262.41	J/mol×K	596.11	Calculated Property
Cp,gas	283.30	J/mol×K	676.89	Calculated Property
Cp,gas	301.48	J/mol×K	757.67	Calculated Property
Cp,gas	317.47	J/mol×K	838.44	Calculated Property
Cp,gas	331.80	J/mol×K	919.22	Calculated Property
Cp,gas	344.99	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0065053; 0.0001677]	Pa×s	[156.32; 394.33]	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			-1.10962e+01
Coefficient B			9.47460e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			156.32
Temperature range, max.			394.33
η	0.0065053	Pa×s	156.32	Calculated Property
η	0.0027064	Pa×s	182.77	Calculated Property
η	0.0014054	Pa×s	209.21	Calculated Property
η	0.0008455	Pa×s	235.66	Calculated Property
η	0.0005635	Pa×s	262.10	Calculated Property
η	0.0004046	Pa×s	288.55	Calculated Property
η	0.0003071	Pa×s	314.99	Calculated Property
η	0.0002433	Pa×s	341.44	Calculated Property
η	0.0001993	Pa×s	367.88	Calculated Property
η	0.0001677	Pa×s	394.33	Calculated Property

Similar Compounds

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

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

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