Chemical Properties of Neryl butyrate (CAS 999-40-6)

InChI

InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10-

InChI Key

ZSBOMYJPSRFZAL-RAXLEYEMSA-N

Formula

C14H24O2

SMILES

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

Molecular Weight¹

224.34

CAS

999-40-6

Other Names

• Neryl butanoate

• ω : Acentric Factor.
• 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_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5594		Relay (1.0) Calculated Property
ΔfH°gas	-496.78	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.17	kJ/mol	Joback Calculated Property
ΔvapH°	73.72	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.16		Relay (1.0) Calculated Property
logPoct/wat	4.022		Crippen Calculated Property
McVol	206.960	ml/mol	McGowan Calculated Property
Pc	1675.53	kPa	Joback Calculated Property
Inp	[1498.00; 1519.00]
Inp	1519.00		NIST
Inp	1519.00		NIST
Inp	1498.00		NIST
Inp	1514.00		NIST
Inp	1519.00		NIST
Inp	1498.00		NIST
Ip	[1828.00; 1868.00]
Ip	1868.00		NIST
Ip	1828.00		NIST
Ip	1857.00		NIST
Ip	1858.00		NIST
Ip	1838.00		NIST
Ip	1828.00		NIST
Ip	1868.00		NIST
Tboil	528.54	K	Relay (1.0) Calculated Property
Tc	705.90	K	Relay (1.0) Calculated Property
Tfus	208.23	K	Relay (1.0) Calculated Property
Vc	0.748	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, 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	[291.11; 688.01]	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			-1.21750e+01
Coefficient B			1.31888e+00
Coefficient C			-8.15400e-04
Coefficient D			1.96700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	291.11	J/mol×K	273.00	Calculated Property
Cp,gas	361.07	J/mol×K	353.78	Calculated Property
Cp,gas	423.11	J/mol×K	434.56	Calculated Property
Cp,gas	477.86	J/mol×K	515.33	Calculated Property
Cp,gas	525.94	J/mol×K	596.11	Calculated Property
Cp,gas	567.97	J/mol×K	676.89	Calculated Property
Cp,gas	604.56	J/mol×K	757.67	Calculated Property
Cp,gas	636.35	J/mol×K	838.44	Calculated Property
Cp,gas	663.96	J/mol×K	919.22	Calculated Property
Cp,gas	688.01	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Neryl butyrate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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