Chemical Properties of Perillyl benzoate

InChI

InChI=1S/C17H20O2/c1-13(2)15-10-8-14(9-11-15)12-19-17(18)16-6-4-3-5-7-16/h3-8,15H,1,9-12H2,2H3

InChI Key

AKJMZNHWFFRVTF-UHFFFAOYSA-N

Formula

C17H20O2

SMILES

C=C(C)C1CC=C(COC(=O)c2ccccc2)CC1

Molecular Weight¹

256.35

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_np : Non-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
ω	0.5307		Relay (1.0) Calculated Property
ΔfusH°	28.27	kJ/mol	Joback Calculated Property
ΔvapH°	87.28	kJ/mol	Relay (1.0) Calculated Property
IE	8.87	eV	Relay (1.0) Calculated Property
log10WS	-4.66		Relay (1.0) Calculated Property
logPoct/wat	4.146		Crippen Calculated Property
McVol	214.610	ml/mol	McGowan Calculated Property
Pc	1991.21	kPa	Joback Calculated Property
Inp	[2067.50; 2067.50]
Inp	2067.50		NIST
Inp	2067.50		NIST
Tboil	618.41	K	Relay (1.0) Calculated Property
Tc	825.52	K	Relay (1.0) Calculated Property
Tfus	277.11	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation 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	[273.50; 707.91]	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			-6.72690e+01
Coefficient B			1.47162e+00
Coefficient C			-8.64040e-04
Coefficient D			1.67600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	273.50	J/mol×K	273.00	Calculated Property
Cp,gas	352.64	J/mol×K	353.78	Calculated Property
Cp,gas	422.82	J/mol×K	434.56	Calculated Property
Cp,gas	484.58	J/mol×K	515.33	Calculated Property
Cp,gas	538.45	J/mol×K	596.11	Calculated Property
Cp,gas	584.95	J/mol×K	676.89	Calculated Property
Cp,gas	624.62	J/mol×K	757.67	Calculated Property
Cp,gas	657.98	J/mol×K	838.44	Calculated Property
Cp,gas	685.57	J/mol×K	919.22	Calculated Property
Cp,gas	707.91	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Perillyl benzoate.

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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