Chemical Properties of Hexanoic acid, 3-hexenyl ester, (Z)- (CAS 31501-11-8)

InChI

InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5-

InChI Key

RGACQXBDYBCJCY-ALCCZGGFSA-N

Formula

C12H22O2

SMILES

CCC=CCCOC(=O)CCCCC

Molecular Weight¹

198.30

CAS

31501-11-8

Other Names

• (3Z)-3-Hexenyl hexanoate
• (Z)-3-Hexen-1-ol, hexanoate
• (Z)-3-Hexenyl hexanoate
• (Z)-hex-3-enyl hexanoate
• 3-Hexen-1-ol hexanoate, cis
• 3-Hexen-1-ol, hexanoate, (Z)-
• 3-Hexenyl hexanoate, (Z)-
• Hexanoic acid, (3Z)-3-hexen-1-yl ester
• Hexanoic acid, (3Z)-3-hexenyl ester
• cis-3-Hexenyl caproate
• cis-3-Hexenyl hexanoate
• cis-3-Hexenyl hexoate
• cis-3-Hexenyl n-hexanoate
• cis-Hexanoic acid, 3-hexenyl ester
• n-Caproic acid cis-3-hexenyl ester

• 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).
• P_vap : Vapor 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-536.68	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.41	kJ/mol	Joback Calculated Property
ΔvapH°	64.75	kJ/mol	Relay (1.0) Calculated Property
IE	9.07	eV	Relay (1.0) Calculated Property
log10WS	-3.56		Relay (1.0) Calculated Property
logPoct/wat	3.466		Crippen Calculated Property
McVol	183.080	ml/mol	McGowan Calculated Property
Pc	1869.17	kPa	Joback Calculated Property
Inp	[1333.00; 1386.00]
Inp	Outlier 1333.00		NIST
Inp	1364.00		NIST
Inp	1370.00		NIST
Inp	1365.00		NIST
Inp	1364.00		NIST
Inp	1364.00		NIST
Inp	1362.00		NIST
Inp	1380.00		NIST
Inp	1379.00		NIST
Inp	1355.00		NIST
Inp	1382.00		NIST
Inp	1386.00		NIST
Inp	1362.00		NIST
Inp	1369.00		NIST
Inp	1376.00		NIST
Inp	1370.00		NIST
Inp	1381.00		NIST
Inp	1375.00		NIST
Inp	1360.00		NIST
Inp	1360.00		NIST
Inp	1360.00		NIST
Inp	1364.00		NIST
Inp	1369.00		NIST
Inp	1360.00		NIST
Inp	Outlier 1333.00		NIST
I	[1625.00; 1665.00]
I	1631.00		NIST
I	1638.00		NIST
I	1642.00		NIST
I	1645.00		NIST
I	1642.00		NIST
I	1643.00		NIST
I	1665.00		NIST
I	1646.00		NIST
I	1648.00		NIST
I	1626.00		NIST
I	1635.00		NIST
I	1626.00		NIST
I	1625.00		NIST
I	1625.00		NIST
I	1651.00		NIST
I	1662.00		NIST
I	1662.00		NIST
I	1654.00		NIST
I	1662.00		NIST
I	1647.00		NIST
I	1647.00		NIST
I	1631.00		NIST
I	1635.00		NIST
I	1662.00		NIST
I	1647.00		NIST
Tboil	500.57	K	Relay (1.0) Calculated Property
Tc	685.84	K	Relay (1.0) Calculated Property
Tfus	203.48	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[439.12; 522.79]	J/mol×K	[536.54; 710.41]
Cp,gas	439.12	J/mol×K	536.54	Joback Calculated Property
Cp,gas	454.73	J/mol×K	565.52	Joback Calculated Property
Cp,gas	469.65	J/mol×K	594.50	Joback Calculated Property
Cp,gas	483.90	J/mol×K	623.48	Joback Calculated Property
Cp,gas	497.50	J/mol×K	652.45	Joback Calculated Property
Cp,gas	510.45	J/mol×K	681.43	Joback Calculated Property
Cp,gas	522.79	J/mol×K	710.41	Joback Calculated Property
η	[0.0001468; 0.0049647]	Pa×s	[262.25; 536.54]
η	0.0049647	Pa×s	262.25	Joback Calculated Property
η	0.0017859	Pa×s	307.96	Joback Calculated Property
η	0.0008368	Pa×s	353.68	Joback Calculated Property
η	0.0004664	Pa×s	399.39	Joback Calculated Property
η	0.0002931	Pa×s	445.11	Joback Calculated Property
η	0.0002008	Pa×s	490.82	Joback Calculated Property
η	0.0001468	Pa×s	536.54	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[386.85; 551.31]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.46081e+01
Coefficient B			-4.35803e+03
Coefficient C			-8.25320e+01
Temperature range, min.			386.85
Temperature range, max.			551.31
Pvap	1.33	kPa	386.85	Calculated Property
Pvap	3.00	kPa	405.12	Calculated Property
Pvap	6.19	kPa	423.40	Calculated Property
Pvap	11.86	kPa	441.67	Calculated Property
Pvap	21.35	kPa	459.94	Calculated Property
Pvap	36.39	kPa	478.22	Calculated Property
Pvap	59.17	kPa	496.49	Calculated Property
Pvap	92.34	kPa	514.76	Calculated Property
Pvap	138.99	kPa	533.04	Calculated Property
Pvap	202.65	kPa	551.31	Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, 3-hexenyl ester, (Z)-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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