Chemical Properties of Hexanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)- (CAS 10032-02-7)

InChI

InChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12+

InChI Key

ARVSCQUZFFSNKF-NTCAYCPXSA-N

Formula

C16H28O2

SMILES

CCCCCC(=O)OCC=C(C)CCC=C(C)C

Molecular Weight¹

252.39

CAS

10032-02-7

Other Names

• 2,6-Octadien-1-ol, 3,7-dimethyl-, hexanoate, (E)-
• (E)-3,7-Dimethylocta-2,6-dien-1-yl n-hexanoate
• Geranyl caproate
• Geranyl hexanoate
• Hexanoic acid, 3,7-dimethylocta-2,6-dien-1-yl ester, (E)-
• Geranyl n-hexanoate
• (2E)-3,7-Dimethyl-2,6-octadienyl hexanoate
• Hexanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
• Hexanoic acid, (2E)-3,7-dimethyl-2,6-octadienyl ester

• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : 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	-542.13	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.35	kJ/mol	Joback Calculated Property
ΔvapH°	78.11	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.87		Relay (1.0) Calculated Property
logPoct/wat	4.803		Crippen Calculated Property
McVol	235.140	ml/mol	McGowan Calculated Property
Pc	1440.25	kPa	Joback Calculated Property
Inp	[1711.00; 1756.00]
Inp	Outlier 1756.00		NIST
Inp	1723.00		NIST
Inp	1723.00		NIST
Inp	1737.00		NIST
Inp	1722.00		NIST
Inp	1723.00		NIST
Inp	1718.00		NIST
Inp	1723.00		NIST
Inp	1733.00		NIST
Inp	1725.00		NIST
Inp	Outlier 1755.00		NIST
Inp	1711.00		NIST
Inp	Outlier 1755.70		NIST
Inp	1726.00		NIST
Inp	1726.00		NIST
Inp	1718.00		NIST
Inp	1735.00		NIST
Inp	1731.00		NIST
Inp	1731.00		NIST
Inp	1731.00		NIST
Inp	1727.00		NIST
I	[2075.00; 2105.00]
I	2075.00		NIST
I	2105.00		NIST
Tboil	556.41	K	Relay (1.0) Calculated Property
Tc	732.04	K	Relay (1.0) Calculated Property
Tfus	221.64	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[626.12; 719.95]	J/mol×K	[631.98; 812.11]
Cp,gas	626.12	J/mol×K	631.98	Joback Calculated Property
Cp,gas	643.83	J/mol×K	662.00	Joback Calculated Property
Cp,gas	660.67	J/mol×K	692.02	Joback Calculated Property
Cp,gas	676.66	J/mol×K	722.05	Joback Calculated Property
Cp,gas	691.85	J/mol×K	752.07	Joback Calculated Property
Cp,gas	706.27	J/mol×K	782.09	Joback Calculated Property
Cp,gas	719.95	J/mol×K	812.11	Joback Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-.

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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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