Chemical Properties of 2,6-Dimethyl-1,6-heptadien4-ol acetate

InChI

InChI=1S/C11H18O2/c1-8(2)6-11(7-9(3)4)13-10(5)12/h11H,1,3,6-7H2,2,4-5H3

InChI Key

NAASNCRONHZOQA-UHFFFAOYSA-N

Formula

C11H18O2

SMILES

C=C(C)CC(CC(=C)C)OC(C)=O

Molecular Weight¹

182.26

• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical 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	-436.76	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.91	kJ/mol	Joback Calculated Property
ΔvapH°	65.14	kJ/mol	Relay (1.0) Calculated Property
IE	9.14	eV	Relay (1.0) Calculated Property
log10WS	-2.73		Relay (1.0) Calculated Property
logPoct/wat	2.850		Crippen Calculated Property
McVol	164.690	ml/mol	McGowan Calculated Property
Pc	2129.52	kPa	Joback Calculated Property
Inp	[1264.00; 1264.00]
Inp	1264.00		NIST
Inp	1264.00		NIST
Tboil	465.41	K	Relay (1.0) Calculated Property
Tc	646.43	K	Relay (1.0) Calculated Property
Tfus	217.21	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[235.54; 537.91]	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			1.12520e+01
Coefficient B			9.59760e-01
Coefficient C			-5.33600e-04
Coefficient D			1.00500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	235.54	J/mol×K	273.00	Calculated Property
Cp,gas	288.46	J/mol×K	353.78	Calculated Property
Cp,gas	335.80	J/mol×K	434.56	Calculated Property
Cp,gas	377.90	J/mol×K	515.33	Calculated Property
Cp,gas	415.05	J/mol×K	596.11	Calculated Property
Cp,gas	447.59	J/mol×K	676.89	Calculated Property
Cp,gas	475.82	J/mol×K	757.67	Calculated Property
Cp,gas	500.08	J/mol×K	838.44	Calculated Property
Cp,gas	520.67	J/mol×K	919.22	Calculated Property
Cp,gas	537.91	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2,6-Dimethyl-1,6-heptadien4-ol acetate.

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