Chemical Properties of Neryl isobutanoate (CAS 2345-24-6)

InChI

InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9-

InChI Key

OGJYXQFXLSCKTP-LCYFTJDESA-N

Formula

C14H24O2

SMILES

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

Molecular Weight¹

224.34

CAS

2345-24-6

Other Names

• Neryl isobutyrate
• neryl 2-methylpropanoate

• 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	-489.16	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.06	kJ/mol	Joback Calculated Property
ΔvapH°	68.27	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.97		Relay (1.0) Calculated Property
logPoct/wat	3.878		Crippen Calculated Property
McVol	206.960	ml/mol	McGowan Calculated Property
Pc	1744.82	kPa	Joback Calculated Property
Inp	[1469.00; 1515.00]
Inp	Outlier 1515.00		NIST
Inp	1479.00		NIST
Inp	1469.00		NIST
Inp	1469.00		NIST
Inp	1469.00		NIST
Inp	1475.00		NIST
Inp	1469.00		NIST
Inp	1485.00		NIST
Inp	1484.00		NIST
Inp	1486.60		NIST
Inp	1476.00		NIST
Inp	1482.00		NIST
Inp	1491.00		NIST
Inp	1474.00		NIST
Inp	1476.00		NIST
Inp	1486.60		NIST
I	[1761.00; 1821.00]
I	1790.00		NIST
I	Outlier 1821.00		NIST
I	1780.00		NIST
I	1780.00		NIST
I	1780.00		NIST
I	1766.00		NIST
I	1769.00		NIST
I	1772.00		NIST
I	1761.00		NIST
I	Outlier 1821.00		NIST
I	1766.00		NIST
I	1780.00		NIST
I	1790.00		NIST
Tboil	512.62	K	Relay (1.0) Calculated Property
Tc	693.49	K	Relay (1.0) Calculated Property
Tfus	226.60	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	[527.51; 616.90]	J/mol×K	[603.65; 792.58]
Cp,gas	527.51	J/mol×K	603.65	Joback Calculated Property
Cp,gas	544.38	J/mol×K	635.14	Joback Calculated Property
Cp,gas	560.42	J/mol×K	666.63	Joback Calculated Property
Cp,gas	575.66	J/mol×K	698.11	Joback Calculated Property
Cp,gas	590.12	J/mol×K	729.60	Joback Calculated Property
Cp,gas	603.86	J/mol×K	761.09	Joback Calculated Property
Cp,gas	616.90	J/mol×K	792.58	Joback Calculated Property

Similar Compounds

Find more compounds similar to Neryl isobutanoate.

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.