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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	114.09	kJ/mol	Joback Calculated Property
ΔfH°gas	-187.62	kJ/mol	Joback Calculated Property
ΔfusH°	34.40	kJ/mol	Joback Calculated Property
ΔvapH°	64.94	kJ/mol	Joback Calculated Property
log10WS	-5.19		Crippen Calculated Property
logPoct/wat	4.536		Crippen Calculated Property
McVol	225.470	ml/mol	McGowan Calculated Property
Pc	1796.98	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	1952.00		NIST
Inp	1951.00		NIST
Inp	1937.00		NIST
Inp	1978.00		NIST
I	[2617.00; 2617.00]
I	2617.00		NIST
I	2617.00		NIST
Tboil	699.41	K	Joback Calculated Property
Tc	912.42	K	Joback Calculated Property
Tfus	341.85	K	Joback Calculated Property
Vc	0.866	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[608.89; 696.17]	J/mol×K	[699.41; 912.42]
Cp,gas	608.89	J/mol×K	699.41	Joback Calculated Property
Cp,gas	625.86	J/mol×K	734.91	Joback Calculated Property
Cp,gas	641.78	J/mol×K	770.41	Joback Calculated Property
Cp,gas	656.70	J/mol×K	805.92	Joback Calculated Property
Cp,gas	670.69	J/mol×K	841.42	Joback Calculated Property
Cp,gas	683.83	J/mol×K	876.92	Joback Calculated Property
Cp,gas	696.17	J/mol×K	912.42	Joback Calculated Property

Similar Compounds

Find more compounds similar to Geranyl benzoate.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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