Chemical Properties of Heptanoic acid, 3-hexenyl ester, (Z)- (CAS 61444-39-1)

InChI

InChI=1S/C13H24O2/c1-3-5-7-9-11-13(14)15-12-10-8-6-4-2/h6,8H,3-5,7,9-12H2,1-2H3/b8-6-

InChI Key

KBBLMMCEHYHHIW-VURMDHGXSA-N

Formula

C13H24O2

SMILES

CCC=CCCOC(=O)CCCCCC

Molecular Weight¹

212.33

CAS

61444-39-1

Other Names

• (3Z)-3-Hexenyl heptanoate
• cis-3-Hexenyl heptanoate
• (Z)-3-Hexenyl heptanoate
• (Z)-hex-3-enyl heptanoate

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

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-556.65	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.00	kJ/mol	Joback Calculated Property
ΔvapH°	68.53	kJ/mol	Relay (1.0) Calculated Property
IE	9.08	eV	Relay (1.0) Calculated Property
log10WS	-3.96		Relay (1.0) Calculated Property
logPoct/wat	3.856		Crippen Calculated Property
McVol	197.170	ml/mol	McGowan Calculated Property
Pc	1723.16	kPa	Joback Calculated Property
Inp	[1459.00; 1465.00]
Inp	1462.00		NIST
Inp	1465.00		NIST
Inp	1459.00		NIST
Inp	1460.00		NIST
Inp	1465.00		NIST
Inp	1462.00		NIST
I	[1730.00; 1755.00]
I	1730.00		NIST
I	1755.00		NIST
I	1743.00		NIST
I	1743.00		NIST
I	1743.00		NIST
I	1730.00		NIST
I	1755.00		NIST
Tboil	516.83	K	Relay (1.0) Calculated Property
Tc	700.82	K	Relay (1.0) Calculated Property
Tfus	211.29	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	[488.80; 575.72]	J/mol×K	[559.42; 731.96]
Cp,gas	488.80	J/mol×K	559.42	Joback Calculated Property
Cp,gas	505.03	J/mol×K	588.18	Joback Calculated Property
Cp,gas	520.53	J/mol×K	616.93	Joback Calculated Property
Cp,gas	535.34	J/mol×K	645.69	Joback Calculated Property
Cp,gas	549.46	J/mol×K	674.45	Joback Calculated Property
Cp,gas	562.91	J/mol×K	703.21	Joback Calculated Property
Cp,gas	575.72	J/mol×K	731.96	Joback Calculated Property
η	[0.0001328; 0.0046281]	Pa×s	[273.52; 559.42]
η	0.0046281	Pa×s	273.52	Joback Calculated Property
η	0.0016508	Pa×s	321.17	Joback Calculated Property
η	0.0007686	Pa×s	368.82	Joback Calculated Property
η	0.0004262	Pa×s	416.47	Joback Calculated Property
η	0.0002668	Pa×s	464.12	Joback Calculated Property
η	0.0001822	Pa×s	511.77	Joback Calculated Property
η	0.0001328	Pa×s	559.42	Joback Calculated Property

Similar Compounds

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

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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