Chemical Properties of cis-3-Hexenyl iso-butyrate (CAS 41519-23-7)

InChI

InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5-

InChI Key

OSMAJVWUIUORGC-WAYWQWQTSA-N

Formula

C10H18O2

SMILES

CCC=CCCOC(=O)C(C)C

Molecular Weight¹

170.25

CAS

41519-23-7

Other Names

• Propanoic acid, 2-methyl-, 3-hexenyl ester, (Z)-
• ENT 33348
• «beta»,«gamma»-Hexenyl isobutanoate
• (Z)-3-hexenyl 2-methylpropanoate
• cis-3-Hexenyl 2-methylbutyrate
• (Z)-3-Hexenyl isobutanoate
• (Z)-Hex-3-enyl isobutyrate
• (Z)-Hex-3-en-1-yl isobutyrate

• 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).
• 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	0.4755		Relay (1.0) Calculated Property
ΔfH°gas	-496.38	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.70	kJ/mol	Joback Calculated Property
ΔvapH°	54.49	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.542		Crippen Calculated Property
McVol	154.900	ml/mol	McGowan Calculated Property
Pc	2239.76	kPa	Joback Calculated Property
Inp	[1142.00; 1145.30]
Inp	1145.30		NIST
Inp	1145.00		NIST
Inp	1142.00		NIST
Inp	1145.30		NIST
Ip	[1385.00; 1482.00]
Ip	1385.00		NIST
Ip	1482.00		NIST
Ip	1385.00		NIST
Tboil	448.95	K	Relay (1.0) Calculated Property
Tc	640.14	K	Relay (1.0) Calculated Property
Tfus	185.92	K	Relay (1.0) Calculated Property
Vc	0.573	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Ionization energy, Log10 of Water solubility in mol/l 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	[219.64; 513.30]	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			3.34300e+00
Coefficient B			9.24960e-01
Coefficient C			-5.12600e-04
Coefficient D			9.76000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	219.64	J/mol×K	273.00	Calculated Property
Cp,gas	270.74	J/mol×K	353.78	Calculated Property
Cp,gas	316.50	J/mol×K	434.56	Calculated Property
Cp,gas	357.23	J/mol×K	515.33	Calculated Property
Cp,gas	393.24	J/mol×K	596.11	Calculated Property
Cp,gas	424.85	J/mol×K	676.89	Calculated Property
Cp,gas	452.34	J/mol×K	757.67	Calculated Property
Cp,gas	476.05	J/mol×K	838.44	Calculated Property
Cp,gas	496.26	J/mol×K	919.22	Calculated Property
Cp,gas	513.30	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0089776; 0.0001924]	Pa×s	[224.71; 469.65]	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			-1.20817e+01
Coefficient B			1.65582e+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.			224.71
Temperature range, max.			469.65
η	0.0089776	Pa×s	224.71	Calculated Property
η	0.0040499	Pa×s	251.93	Calculated Property
η	0.0021337	Pa×s	279.14	Calculated Property
η	0.0012598	Pa×s	306.36	Calculated Property
η	0.0008105	Pa×s	333.57	Calculated Property
η	0.0005574	Pa×s	360.79	Calculated Property
η	0.0004040	Pa×s	388.00	Calculated Property
η	0.0003054	Pa×s	415.22	Calculated Property
η	0.0002390	Pa×s	442.43	Calculated Property
η	0.0001924	Pa×s	469.65	Calculated Property

Similar Compounds

Find more compounds similar to cis-3-Hexenyl iso-butyrate.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.