Chemical Properties of 3-Hexenyl isobutyrate (CAS 57859-47-9)

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-AATRIKPKSA-N

Formula

C10H18O2

SMILES

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

Molecular Weight¹

170.25

CAS

57859-47-9

• ω : Acentric Factor.
• 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).
• 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 : 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
ΔfG°	-122.82	kJ/mol	Joback Calculated Property
ΔfH°gas	-496.38	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.12	kJ/mol	Joback Calculated Property
ΔvapH°	52.69	kJ/mol	Relay (1.0) Calculated Property
IE	9.24	eV	Relay (1.0) Calculated Property
log10WS	-2.49		Relay (1.0) Calculated Property
logPoct/wat	2.542		Crippen Calculated Property
McVol	154.900	ml/mol	McGowan Calculated Property
Pc	2329.27	kPa	Joback Calculated Property
I	[1504.00; 1504.00]
I	1504.00		NIST
I	1504.00		NIST
Tboil	448.95	K	Relay (1.0) Calculated Property
Tc	635.25	K	Relay (1.0) Calculated Property
Tfus	186.03	K	Relay (1.0) Calculated Property
Vc	0.569	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[350.97; 427.02]	J/mol×K	[508.21; 691.70]
Cp,gas	350.97	J/mol×K	508.21	Joback Calculated Property
Cp,gas	365.14	J/mol×K	538.79	Joback Calculated Property
Cp,gas	378.69	J/mol×K	569.37	Joback Calculated Property
Cp,gas	391.64	J/mol×K	599.96	Joback Calculated Property
Cp,gas	404.00	J/mol×K	630.54	Joback Calculated Property
Cp,gas	415.79	J/mol×K	661.12	Joback Calculated Property
Cp,gas	427.02	J/mol×K	691.70	Joback Calculated Property
η	[0.0001776; 0.0043796]	Pa×s	[254.54; 508.21]
η	0.0043796	Pa×s	254.54	Joback Calculated Property
η	0.0017548	Pa×s	296.82	Joback Calculated Property
η	0.0008832	Pa×s	339.10	Joback Calculated Property
η	0.0005176	Pa×s	381.38	Joback Calculated Property
η	0.0003375	Pa×s	423.65	Joback Calculated Property
η	0.0002378	Pa×s	465.93	Joback Calculated Property
η	0.0001776	Pa×s	508.21	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[368.99; 510.11]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.57305e+01
Coefficient B			-4.51965e+03
Coefficient C			-7.63250e+01
Temperature range, min.			368.99
Temperature range, max.			510.11
Pvap	1.33	kPa	368.99	Calculated Property
Pvap	2.92	kPa	384.67	Calculated Property
Pvap	5.94	kPa	400.35	Calculated Property
Pvap	11.31	kPa	416.03	Calculated Property
Pvap	20.35	kPa	431.71	Calculated Property
Pvap	34.82	kPa	447.39	Calculated Property
Pvap	57.06	kPa	463.07	Calculated Property
Pvap	89.97	kPa	478.75	Calculated Property
Pvap	137.09	kPa	494.43	Calculated Property
Pvap	202.64	kPa	510.11	Calculated Property

Similar Compounds

Find more compounds similar to 3-Hexenyl isobutyrate.

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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