Chemical Properties of Geranyl benzoate (CAS 94-48-4)

InChI

InChI=1S/C17H22O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12+

InChI Key

YDVXYTIIPGKIJP-NTCAYCPXSA-N

Formula

C17H22O2

SMILES

CC(C)=CCCC(C)=CCOC(=O)c1ccccc1

Molecular Weight¹

258.36

CAS

94-48-4

Other Names

• Benzoic acid, geraniol ester
• FEMA No. 2511
• Geraniol benzoate
• trans-3,7-Dimethyl-2,6-octadien-1-yl benzoate
• 2,6-Octadien-1-ol, 3,7-dimethyl-, 1-benzoate, (2E)-
• 2,6-Octadien-1-ol, 3,7-dimethyl-, benzoate, (2E)-
• 2,6-Octadien-1-ol, 3,7-dimethyl, benzoate, (E)-
• Benzoic acid, geranyl ester

• 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.
• 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	0.6014		Relay (1.0) Calculated Property
ΔfusH°	35.98	kJ/mol	Joback Calculated Property
ΔvapH°	88.49	kJ/mol	Relay (1.0) Calculated Property
IE	8.55	eV	Relay (1.0) Calculated Property
log10WS	-5.16		Relay (1.0) Calculated Property
logPoct/wat	4.536		Crippen Calculated Property
McVol	225.470	ml/mol	McGowan Calculated Property
Pc	1736.11	kPa	Joback Calculated Property
Inp	[1937.00; 1978.00]
Inp	1952.00		NIST
Inp	1937.00		NIST
Inp	1951.00		NIST
Inp	1978.00		NIST
Inp	1949.00		NIST
Inp	1949.00		NIST
Inp	1937.00		NIST
Inp	1952.00		NIST
Inp	1978.00		NIST
Inp	1951.00		NIST
I	[2617.00; 2617.00]
I	2617.00		NIST
I	2617.00		NIST
Tboil	594.82	K	Relay (1.0) Calculated Property
Tc	791.78	K	Relay (1.0) Calculated Property
Tfus	256.95	K	Relay (1.0) Calculated Property
Vc	0.796	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[603.11; 691.26]	J/mol×K	[681.54; 892.66]
Cp,gas	603.11	J/mol×K	681.54	Joback Calculated Property
Cp,gas	620.40	J/mol×K	716.73	Joback Calculated Property
Cp,gas	636.55	J/mol×K	751.91	Joback Calculated Property
Cp,gas	651.65	J/mol×K	787.10	Joback Calculated Property
Cp,gas	665.76	J/mol×K	822.29	Joback Calculated Property
Cp,gas	678.94	J/mol×K	857.48	Joback Calculated Property
Cp,gas	691.26	J/mol×K	892.66	Joback Calculated Property

Similar Compounds

Find more compounds similar to Geranyl benzoate.

Sources

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

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