Chemical Properties of Pentanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester (CAS 10471-96-2)

InChI

InChI=1S/C15H26O2/c1-6-8-11-14(16)17-15(5,7-2)12-9-10-13(3)4/h7,10H,2,6,8-9,11-12H2,1,3-5H3

InChI Key

BYTYEUINJPKZIB-UHFFFAOYSA-N

Formula

C15H26O2

SMILES

C=CC(C)(CCC=C(C)C)OC(=O)CCCC

Molecular Weight¹

238.37

CAS

10471-96-2

Other Names

• Linalyl valerate
• Linalyl N-valerate
• 1,5-dimethyl-1-vinylhex-4-enyl valerate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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.
• I : 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°	29.17	kJ/mol	Joback Calculated Property
ΔvapH°	69.17	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.00		Relay (1.0) Calculated Property
logPoct/wat	4.411		Crippen Calculated Property
McVol	221.050	ml/mol	McGowan Calculated Property
Inp	[1500.00; 1510.00]
Inp	1500.00		NIST
Inp	1510.00		NIST
Inp	1500.00		NIST
Inp	1510.00		NIST
I	[1765.00; 1765.00]
I	1765.00		NIST
I	1765.00		NIST
Tboil	529.21	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, 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	[573.80; 667.00]	J/mol×K	[598.51; 782.55]
Cp,gas	573.80	J/mol×K	598.51	Joback Calculated Property
Cp,gas	591.59	J/mol×K	629.18	Joback Calculated Property
Cp,gas	608.41	J/mol×K	659.86	Joback Calculated Property
Cp,gas	624.32	J/mol×K	690.53	Joback Calculated Property
Cp,gas	639.36	J/mol×K	721.20	Joback Calculated Property
Cp,gas	653.58	J/mol×K	751.87	Joback Calculated Property
Cp,gas	667.00	J/mol×K	782.55	Joback Calculated Property

Similar Compounds

Find more compounds similar to Pentanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl 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

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.
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