Chemical Properties of (2E,6E,10E)-3,7,11,15-Tetramethylhexadeca-2,6,10,14-tetraen-1-yl formate (CAS 125456-63-5)

InChI

InChI=1S/C21H34O2/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-23-17-22/h9,11,13,15,17H,6-8,10,12,14,16H2,1-5H3/b19-11+,20-13+,21-15+

InChI Key

YCTKONHGXCYDJD-YKBIRWAZSA-N

Formula

C21H34O2

SMILES

CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOC=O

Molecular Weight¹

318.49

CAS

125456-63-5

• 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).
• 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.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-492.26	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	51.76	kJ/mol	Joback Calculated Property
ΔvapH°	103.15	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.14		Relay (1.0) Calculated Property
logPoct/wat	6.305		Crippen Calculated Property
McVol	296.990	ml/mol	McGowan Calculated Property
Inp	[2233.60; 2233.60]
Inp	2233.60		NIST
Inp	2233.60		NIST
Tboil	609.04	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[406.39; 971.31]	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			-6.66930e+01
Coefficient B			2.12680e+00
Coefficient C			-1.57580e-03
Coefficient D			4.87000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	406.39	J/mol×K	273.00	Calculated Property
Cp,gas	510.06	J/mol×K	353.78	Calculated Property
Cp,gas	599.91	J/mol×K	434.56	Calculated Property
Cp,gas	677.48	J/mol×K	515.33	Calculated Property
Cp,gas	744.32	J/mol×K	596.11	Calculated Property
Cp,gas	801.95	J/mol×K	676.89	Calculated Property
Cp,gas	851.93	J/mol×K	757.67	Calculated Property
Cp,gas	895.79	J/mol×K	838.44	Calculated Property
Cp,gas	935.07	J/mol×K	919.22	Calculated Property
Cp,gas	971.31	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to (2E,6E,10E)-3,7,11,15-Tetramethylhexadeca-2,6,10,14-tetraen-1-yl formate.

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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