Chemical Properties of Neryl (S)-2-methylbutanoate

InChI

InChI=1S/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h8,10,14H,6-7,9,11H2,1-5H3/b13-10+

InChI Key

PEQMAZJTEUEQJP-JLHYYAGUSA-N

Formula

C15H26O2

SMILES

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

Molecular Weight¹

238.37

Other Names

• Neryl 2-methylbutyrate

• 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.
• I_p : 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	-529.35	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.24	kJ/mol	Joback Calculated Property
ΔvapH°	72.76	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.33		Relay (1.0) Calculated Property
logPoct/wat	4.268		Crippen Calculated Property
McVol	221.050	ml/mol	McGowan Calculated Property
Inp	[1554.00; 1584.00]
Inp	1554.00		NIST
Inp	1554.00		NIST
Inp	1563.00		NIST
Inp	Outlier 1584.00		NIST
Inp	1561.00		NIST
Inp	1554.00		NIST
Inp	1570.00		NIST
Inp	1559.00		NIST
Inp	1562.00		NIST
Inp	1560.00		NIST
Inp	1581.00		NIST
Inp	1560.00		NIST
Inp	1559.00		NIST
Ip	[1807.00; 1874.00]
Ip	1807.00		NIST
Ip	1857.00		NIST
Ip	1857.00		NIST
Ip	1857.00		NIST
Ip	1874.00		NIST
Ip	1851.00		NIST
Ip	1865.00		NIST
Ip	1857.00		NIST
Ip	1807.00		NIST
Tboil	522.64	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	[312.01; 740.13]	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			-1.47660e+01
Coefficient B			1.41980e+00
Coefficient C			-8.73000e-04
Coefficient D			2.08100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	312.01	J/mol×K	273.00	Calculated Property
Cp,gas	387.48	J/mol×K	353.78	Calculated Property
Cp,gas	454.44	J/mol×K	434.56	Calculated Property
Cp,gas	513.54	J/mol×K	515.33	Calculated Property
Cp,gas	565.45	J/mol×K	596.11	Calculated Property
Cp,gas	610.83	J/mol×K	676.89	Calculated Property
Cp,gas	650.33	J/mol×K	757.67	Calculated Property
Cp,gas	684.61	J/mol×K	838.44	Calculated Property
Cp,gas	714.32	J/mol×K	919.22	Calculated Property
Cp,gas	740.13	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Neryl (S)-2-methylbutanoate.

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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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