Chemical Properties of Hex-3-enyl benzoate (CAS 72200-74-9)

InChI

InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3

InChI Key

BCOXBEHFBZOJJZ-UHFFFAOYSA-N

Formula

C13H16O2

SMILES

CCC=CCCOC(=O)c1ccccc1

Molecular Weight¹

204.26

CAS

72200-74-9

Other Names

• 3-Hexen-1-ol, benzoate
• 3-Hexenyl-benzoate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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_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	0.5482		Relay (1.0) Calculated Property
ΔfH°gas	-300.81	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.04	kJ/mol	Joback Calculated Property
ΔvapH°	74.23	kJ/mol	Relay (1.0) Calculated Property
IE	8.96	eV	Relay (1.0) Calculated Property
log10WS	-3.95		Relay (1.0) Calculated Property
logPoct/wat	3.200		Crippen Calculated Property
McVol	173.410	ml/mol	McGowan Calculated Property
Pc	2315.84	kPa	Joback Calculated Property
Inp	[1546.00; 1579.00]
Inp	1572.60		NIST
Inp	1546.00		NIST
Inp	1570.00		NIST
Inp	1571.00		NIST
Inp	1571.00		NIST
Inp	1555.00		NIST
Inp	1573.00		NIST
Inp	1579.00		NIST
Inp	1549.00		NIST
Inp	1570.00		NIST
Inp	1572.60		NIST
I	[2065.00; 2099.00]
I	2065.00		NIST
I	2099.00		NIST
I	2099.00		NIST
Tboil	549.25	K	Relay (1.0) Calculated Property
Tc	748.90	K	Relay (1.0) Calculated Property
Tfus	231.70	K	Relay (1.0) Calculated Property
Vc	0.624	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	[418.13; 498.16]	J/mol×K	[586.10; 795.25]
Cp,gas	418.13	J/mol×K	586.10	Joback Calculated Property
Cp,gas	433.81	J/mol×K	620.96	Joback Calculated Property
Cp,gas	448.50	J/mol×K	655.82	Joback Calculated Property
Cp,gas	462.24	J/mol×K	690.68	Joback Calculated Property
Cp,gas	475.07	J/mol×K	725.53	Joback Calculated Property
Cp,gas	487.03	J/mol×K	760.39	Joback Calculated Property
Cp,gas	498.16	J/mol×K	795.25	Joback Calculated Property
η	[0.0001301; 0.0030308]	Pa×s	[299.94; 586.10]
η	0.0030308	Pa×s	299.94	Joback Calculated Property
η	0.0012514	Pa×s	347.63	Joback Calculated Property
η	0.0006396	Pa×s	395.33	Joback Calculated Property
η	0.0003777	Pa×s	443.02	Joback Calculated Property
η	0.0002471	Pa×s	490.71	Joback Calculated Property
η	0.0001743	Pa×s	538.41	Joback Calculated Property
η	0.0001301	Pa×s	586.10	Joback Calculated Property

Similar Compounds

Find more compounds similar to Hex-3-enyl 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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