Chemical Properties of 3-Hexen-1-ol, benzoate, (Z)- (CAS 25152-85-6)

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/b4-3-

InChI Key

BCOXBEHFBZOJJZ-ARJAWSKDSA-N

Formula

C13H16O2

SMILES

CCC=CCCOC(=O)c1ccccc1

Molecular Weight¹

204.26

CAS

25152-85-6

Other Names

• cis-3-Hexenyl benzoate
• Benzoic acid cis-3-hexenyl ester
• Benzoic acid, 3-hexenyl ester, (Z)-
• (3Z)-3-Hexenyl benzoate
• cis-Hexenyl-3-benzoate
• Hex-3(Z)-enyl benzoate
• (Z)-3-Hexen-1-ol benzoate
• (Z)-3-Hexen-1-yl-benzoate
• Z-Hex-3-en-1-yl benzoate
• 3-Hexenyl benzoate, cis-
• (Z)-3-Hexenyl benzoate
• 3-(Z)-Hexenyl benzoate
• (Z)-hex-3-enyl 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_p : 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	[1539.00; 1615.00]
Inp	1550.10		NIST
Inp	1549.00		NIST
Inp	1547.00		NIST
Inp	1563.00		NIST
Inp	1544.00		NIST
Inp	1553.00		NIST
Inp	1558.00		NIST
Inp	1568.00		NIST
Inp	1588.00		NIST
Inp	1589.00		NIST
Inp	1555.00		NIST
Inp	1572.00		NIST
Inp	1570.00		NIST
Inp	1550.00		NIST
Inp	1553.00		NIST
Inp	1568.00		NIST
Inp	1570.00		NIST
Inp	1559.00		NIST
Inp	1565.00		NIST
Inp	1572.00		NIST
Inp	1580.00		NIST
Inp	1572.00		NIST
Inp	1571.00		NIST
Inp	1572.00		NIST
Inp	1570.00		NIST
Inp	1570.00		NIST
Inp	1572.00		NIST
Inp	1554.00		NIST
Inp	1570.00		NIST
Inp	1570.00		NIST
Inp	1564.00		NIST
Inp	1570.00		NIST
Inp	1558.00		NIST
Inp	1544.00		NIST
Inp	1554.00		NIST
Inp	1551.00		NIST
Inp	1573.10		NIST
Inp	1567.00		NIST
Inp	1571.00		NIST
Inp	1570.00		NIST
Inp	1539.00		NIST
Inp	1572.00		NIST
Inp	Outlier 1615.00		NIST
Inp	1575.00		NIST
Inp	1551.00		NIST
Inp	1571.00		NIST
Inp	1579.00		NIST
Inp	1540.00		NIST
Inp	1547.00		NIST
Inp	1569.00		NIST
Inp	1565.00		NIST
Inp	1571.00		NIST
Inp	1588.00		NIST
Inp	1565.00		NIST
Inp	1552.00		NIST
Inp	1567.00		NIST
Inp	1542.00		NIST
Inp	1567.00		NIST
Inp	1581.00		NIST
Inp	1573.00		NIST
Inp	1571.00		NIST
Inp	1571.00		NIST
Inp	1545.00		NIST
Inp	1542.00		NIST
Inp	1542.00		NIST
Inp	1564.00		NIST
Inp	1552.00		NIST
Inp	1540.00		NIST
Inp	1555.00		NIST
Inp	1551.00		NIST
Inp	1570.00		NIST
Inp	1567.00		NIST
Inp	1573.00		NIST
Inp	1567.00		NIST
Inp	1570.00		NIST
Inp	1553.00		NIST
Inp	1570.00		NIST
Inp	1542.00		NIST
Inp	1553.00		NIST
Inp	1568.00		NIST
Inp	1570.00		NIST
Inp	1573.10		NIST
Inp	1550.10		NIST
Ip	[2074.00; 2155.00]
Ip	2107.00		NIST
Ip	2101.00		NIST
Ip	2116.00		NIST
Ip	2136.00		NIST
Ip	2126.00		NIST
Ip	2119.00		NIST
Ip	Outlier 2074.00		NIST
Ip	2093.00		NIST
Ip	2088.00		NIST
Ip	2144.00		NIST
Ip	2108.00		NIST
Ip	2117.00		NIST
Ip	2122.00		NIST
Ip	2120.00		NIST
Ip	2127.00		NIST
Ip	2155.00		NIST
Ip	2139.00		NIST
Ip	2123.00		NIST
Ip	2118.00		NIST
Ip	2119.00		NIST
Ip	2148.00		NIST
Ip	2148.00		NIST
Ip	2148.00		NIST
Ip	2148.00		NIST
Ip	2122.00		NIST
Ip	2148.00		NIST
Ip	2148.00		NIST
Ip	2148.00		NIST
Ip	2148.00		NIST
Ip	2148.00		NIST
Ip	2148.00		NIST
Ip	2124.00		NIST
Ip	2107.00		NIST
Ip	2127.00		NIST
Ip	2119.00		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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[226.34; 549.01]	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			-3.16070e+01
Coefficient B			1.12512e+00
Coefficient C			-7.03800e-04
Coefficient D			1.59300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	226.34	J/mol×K	273.00	Calculated Property
Cp,gas	285.40	J/mol×K	353.78	Calculated Property
Cp,gas	337.49	J/mol×K	434.56	Calculated Property
Cp,gas	383.10	J/mol×K	515.33	Calculated Property
Cp,gas	422.74	J/mol×K	596.11	Calculated Property
Cp,gas	456.91	J/mol×K	676.89	Calculated Property
Cp,gas	486.12	J/mol×K	757.67	Calculated Property
Cp,gas	510.87	J/mol×K	838.44	Calculated Property
Cp,gas	531.67	J/mol×K	919.22	Calculated Property
Cp,gas	549.01	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0030308; 0.0001549]	Pa×s	[299.94; 556.68]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.22466e+01
Coefficient B			1.93390e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			299.94
Temperature range, max.			556.68
η	0.0030308	Pa×s	299.94	Calculated Property
η	0.0017313	Pa×s	328.47	Calculated Property
η	0.0010816	Pa×s	356.99	Calculated Property
η	0.0007244	Pa×s	385.52	Calculated Property
η	0.0005127	Pa×s	414.04	Calculated Property
η	0.0003794	Pa×s	442.57	Calculated Property
η	0.0002912	Pa×s	471.10	Calculated Property
η	0.0002304	Pa×s	499.62	Calculated Property
η	0.0001869	Pa×s	528.15	Calculated Property
η	0.0001549	Pa×s	556.68	Calculated Property

Similar Compounds

Find more compounds similar to 3-Hexen-1-ol, benzoate, (Z)-.

Sources

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

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