Chemical Properties of Neryl benzoate

InChI

InChI=1S/C18H24O2/c1-15(2)9-7-10-16(3)11-8-14-20-18(19)17-12-5-4-6-13-17/h4-6,9,11-13H,7-8,10,14H2,1-3H3/b16-11+

InChI Key

LWTRZPZIWZJTIG-WJDWOHSUSA-N

Formula

C18H24O2

SMILES

CC(C)=CCC/C(C)=C\CCOC(=O)c1ccccc1

Molecular Weight¹

272.39

• 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).
• IE : Ionization energy (eV).
• 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 : 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	0.6428		Relay (1.0) Calculated Property
ΔfH°gas	-322.79	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.57	kJ/mol	Joback Calculated Property
ΔvapH°	91.07	kJ/mol	Relay (1.0) Calculated Property
IE	8.44	eV	Relay (1.0) Calculated Property
log10WS	-5.22		Relay (1.0) Calculated Property
logPoct/wat	4.926		Crippen Calculated Property
McVol	239.560	ml/mol	McGowan Calculated Property
Pc	1605.13	kPa	Joback Calculated Property
I	[2586.00; 2586.00]
I	2586.00		NIST
I	2586.00		NIST
Tboil	605.89	K	Relay (1.0) Calculated Property
Tc	802.88	K	Relay (1.0) Calculated Property
Tfus	252.06	K	Relay (1.0) Calculated Property
Vc	0.845	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[657.66; 747.42]	J/mol×K	[704.42; 912.62]
Cp,gas	657.66	J/mol×K	704.42	Joback Calculated Property
Cp,gas	675.20	J/mol×K	739.12	Joback Calculated Property
Cp,gas	691.62	J/mol×K	773.82	Joback Calculated Property
Cp,gas	706.98	J/mol×K	808.52	Joback Calculated Property
Cp,gas	721.36	J/mol×K	843.22	Joback Calculated Property
Cp,gas	734.82	J/mol×K	877.92	Joback Calculated Property
Cp,gas	747.42	J/mol×K	912.62	Joback Calculated Property

Similar Compounds

Find more compounds similar to Neryl benzoate.

Sources

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

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