Chemical Properties of Butanoic acid, 3-methyl-, 3,7-dimethyl-6-octenyl ester (CAS 68922-10-1)

InChI

InChI=1S/C15H28O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,13-14H,6,8-11H2,1-5H3

InChI Key

WZTNQQJXPYEGAF-UHFFFAOYSA-N

Formula

C15H28O2

SMILES

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

Molecular Weight¹

240.38

CAS

68922-10-1

Other Names

• Citronellyl iso-valerate
• 3,7-dimethyloct-6-enyl isovalerate

• 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).
• 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_c : Critical Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-609.52	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.82	kJ/mol	Joback Calculated Property
ΔvapH°	70.72	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	4.348		Crippen Calculated Property
McVol	225.350	ml/mol	McGowan Calculated Property
Inp	[1558.00; 1563.00]
Inp	1558.00		NIST
Inp	1558.00		NIST
Inp	1563.00		NIST
Inp	1563.00		NIST
Inp	1563.00		NIST
Ip	1800.00		NIST
Tboil	515.50	K	Relay (1.0) Calculated Property
Tc	710.38	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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	[325.55; 771.52]	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			-2.57500e+00
Coefficient B			1.40580e+00
Coefficient C			-7.90100e-04
Coefficient D			1.58400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	325.55	J/mol×K	273.00	Calculated Property
Cp,gas	402.89	J/mol×K	353.78	Calculated Property
Cp,gas	472.12	J/mol×K	434.56	Calculated Property
Cp,gas	533.73	J/mol×K	515.33	Calculated Property
Cp,gas	588.23	J/mol×K	596.11	Calculated Property
Cp,gas	636.11	J/mol×K	676.89	Calculated Property
Cp,gas	677.88	J/mol×K	757.67	Calculated Property
Cp,gas	714.04	J/mol×K	838.44	Calculated Property
Cp,gas	745.09	J/mol×K	919.22	Calculated Property
Cp,gas	771.52	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 3-methyl-, 3,7-dimethyl-6-octenyl ester.

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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