Chemical Properties of Neryl hexanoate (CAS 68310-59-8)

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-QINSGFPZSA-N

Formula

C16H28O2

SMILES

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

Molecular Weight¹

252.39

CAS

68310-59-8

• 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°	37.77	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	1486.14	kPa	Joback Calculated Property
Inp	[1709.00; 1732.10]
Inp	1732.10		NIST
Inp	1709.00		NIST
Inp	1709.00		NIST
Inp	1732.10		NIST
I	[2021.00; 2038.00]
I	2031.00		NIST
I	2033.00		NIST
I	2038.00		NIST
I	2021.00		NIST
I	2033.00		NIST
I	2038.00		NIST
I	2021.00		NIST
I	2031.00		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	[633.54; 726.35]	J/mol×K	[649.85; 832.31]
Cp,gas	633.54	J/mol×K	649.85	Joback Calculated Property
Cp,gas	650.98	J/mol×K	680.26	Joback Calculated Property
Cp,gas	667.59	J/mol×K	710.67	Joback Calculated Property
Cp,gas	683.39	J/mol×K	741.08	Joback Calculated Property
Cp,gas	698.43	J/mol×K	771.49	Joback Calculated Property
Cp,gas	712.73	J/mol×K	801.90	Joback Calculated Property
Cp,gas	726.35	J/mol×K	832.31	Joback Calculated Property

Similar Compounds

Find more compounds similar to Neryl hexanoate.

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.
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