Chemical Properties of n-Valeric acid cis-3-hexenyl ester (CAS 35852-46-1)

InChI

InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h5,7H,3-4,6,8-10H2,1-2H3/b7-5-

InChI Key

XPFTVTFOOTVHIA-ALCCZGGFSA-N

Formula

C11H20O2

SMILES

CCC=CCCOC(=O)CCCC

Molecular Weight¹

184.28

CAS

35852-46-1

Other Names

• (3Z)-3-Hexenyl pentanoate
• (Z)-3-Hexen-1-ol, pentanoate
• (Z)-3-Hexenyl pentanoate
• (Z)-3-Hexenyl valerate
• (Z)-Hex-3-enyl valerate
• Pentanoic acid, (3Z)-3-hexen-1-yl ester
• Pentanoic acid, (3Z)-3-hexenyl ester
• Pentanoic acid, 3-hexenyl ester, (Z)-
• cis-3-Hexenyl N-valerate
• cis-3-Hexenyl valerate

• 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	-516.99	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.82	kJ/mol	Joback Calculated Property
ΔvapH°	61.08	kJ/mol	Relay (1.0) Calculated Property
IE	9.10	eV	Relay (1.0) Calculated Property
log10WS	-3.09		Relay (1.0) Calculated Property
logPoct/wat	3.076		Crippen Calculated Property
McVol	168.990	ml/mol	McGowan Calculated Property
Pc	2034.55	kPa	Joback Calculated Property
Inp	[1235.80; 1270.00]
Inp	1239.00		NIST
Inp	1243.00		NIST
Inp	1239.00		NIST
Inp	1235.80		NIST
Inp	1270.00		NIST
Inp	1270.00		NIST
Inp	1243.00		NIST
Inp	1235.80		NIST
I	[1518.00; 1554.00]
I	1518.00		NIST
I	1521.00		NIST
I	1554.00		NIST
I	1518.00		NIST
I	1554.00		NIST
Tboil	484.10	K	Relay (1.0) Calculated Property
Tc	668.38	K	Relay (1.0) Calculated Property
Tfus	193.52	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[241.17; 564.36]	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			4.11600e+00
Coefficient B			1.01404e+00
Coefficient C			-5.63800e-04
Coefficient D			1.10000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	241.17	J/mol×K	273.00	Calculated Property
Cp,gas	297.17	J/mol×K	353.78	Calculated Property
Cp,gas	347.33	J/mol×K	434.56	Calculated Property
Cp,gas	392.01	J/mol×K	515.33	Calculated Property
Cp,gas	431.55	J/mol×K	596.11	Calculated Property
Cp,gas	466.30	J/mol×K	676.89	Calculated Property
Cp,gas	496.61	J/mol×K	757.67	Calculated Property
Cp,gas	522.82	J/mol×K	838.44	Calculated Property
Cp,gas	545.29	J/mol×K	919.22	Calculated Property
Cp,gas	564.36	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0052704; 0.0001999]	Pa×s	[250.98; 482.30]	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			-1.20675e+01
Coefficient B			1.71216e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			250.98
Temperature range, max.			482.30
η	0.0052704	Pa×s	250.98	Calculated Property
η	0.0027966	Pa×s	276.68	Calculated Property
η	0.0016527	Pa×s	302.38	Calculated Property
η	0.0010606	Pa×s	328.09	Calculated Property
η	0.0007259	Pa×s	353.79	Calculated Property
η	0.0005231	Pa×s	379.49	Calculated Property
η	0.0003929	Pa×s	405.19	Calculated Property
η	0.0003054	Pa×s	430.89	Calculated Property
η	0.0002442	Pa×s	456.60	Calculated Property
η	0.0001999	Pa×s	482.30	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[390.06; 527.19]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.65377e+01
Coefficient B			-4.97929e+03
Coefficient C			-8.36470e+01
Temperature range, min.			390.06
Temperature range, max.			527.19
Pvap	1.33	kPa	390.06	Calculated Property
Pvap	2.88	kPa	405.30	Calculated Property
Pvap	5.80	kPa	420.53	Calculated Property
Pvap	10.99	kPa	435.77	Calculated Property
Pvap	19.76	kPa	451.01	Calculated Property
Pvap	33.89	kPa	466.24	Calculated Property
Pvap	55.79	kPa	481.48	Calculated Property
Pvap	88.53	kPa	496.72	Calculated Property
Pvap	135.93	kPa	511.95	Calculated Property
Pvap	202.66	kPa	527.19	Calculated Property

Similar Compounds

Find more compounds similar to n-Valeric acid cis-3-hexenyl ester.

Sources

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

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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