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_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).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-103.54	kJ/mol	Joback Calculated Property
ΔfH°gas	-418.59	kJ/mol	Joback Calculated Property
ΔfusH°	29.82	kJ/mol	Joback Calculated Property
ΔvapH°	51.42	kJ/mol	Joback Calculated Property
log10WS	-3.56		Crippen Calculated Property
logPoct/wat	3.466		Crippen Calculated Property
McVol	183.080	ml/mol	McGowan Calculated Property
Pc	1937.24	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	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	1662.00		NIST
I	1647.00		NIST
Tboil	554.41	K	Joback Calculated Property
Tc	730.90	K	Joback Calculated Property
Tfus	292.08	K	Joback Calculated Property
Vc	0.712	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[445.74; 528.11]	J/mol×K	[554.41; 730.90]
Cp,gas	445.74	J/mol×K	554.41	Joback Calculated Property
Cp,gas	461.06	J/mol×K	583.82	Joback Calculated Property
Cp,gas	475.72	J/mol×K	613.24	Joback Calculated Property
Cp,gas	489.74	J/mol×K	642.65	Joback Calculated Property
Cp,gas	503.13	J/mol×K	672.07	Joback Calculated Property
Cp,gas	515.92	J/mol×K	701.48	Joback Calculated Property
Cp,gas	528.11	J/mol×K	730.90	Joback Calculated Property
η	[0.0001595; 0.0028734]	Pa×s	[292.08; 554.41]
η	0.0028734	Pa×s	292.08	Joback Calculated Property
η	0.0012967	Pa×s	335.80	Joback Calculated Property
η	0.0007029	Pa×s	379.52	Joback Calculated Property
η	0.0004324	Pa×s	423.25	Joback Calculated Property
η	0.0002914	Pa×s	466.97	Joback Calculated Property
η	0.0002101	Pa×s	510.69	Joback Calculated Property
η	0.0001595	Pa×s	554.41	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[386.85; 551.31]	The Yaw...
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

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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