Chemical Properties of Butanoic acid, 3-hexenyl ester, (E)- (CAS 53398-84-8)

InChI

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

InChI Key

ZCHOPXVYTWUHDS-AATRIKPKSA-N

Formula

C10H18O2

SMILES

CCC=CCCOC(=O)CCC

Molecular Weight¹

170.25

CAS

53398-84-8

Other Names

• trans-3-Hexenyl butyrate
• 3-Hexenyl butyrate (E)
• (3E)-3-Hexenyl butyrate
• Butanoic acid, (E)-3-hexenyl ester
• (E)-3-Hexen-1-ol, butanoate
• (E)-3-Hexenyl butanoate
• (E)-3-Hexenyl butyrate
• E-Hex-3-en-1-yl butyrate
• (E)-Hex-3-enyl n-butyrate
• (E)-hex-3-enyl butyrate

• 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).
• 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°	-120.38	kJ/mol	Joback Calculated Property
ΔfH°gas	-377.31	kJ/mol	Joback Calculated Property
ΔfusH°	24.64	kJ/mol	Joback Calculated Property
ΔvapH°	46.97	kJ/mol	Joback Calculated Property
log10WS	-2.72		Crippen Calculated Property
logPoct/wat	2.686		Crippen Calculated Property
McVol	154.900	ml/mol	McGowan Calculated Property
Pc	2311.39	kPa	Joback Calculated Property
Inp	[1146.00; 1185.90]
Inp	1169.00		NIST
Inp	1148.00		NIST
Inp	1166.00		NIST
Inp	1171.00		NIST
Inp	1146.00		NIST
Inp	1163.00		NIST
Inp	1185.90		NIST
Inp	1185.00		NIST
Inp	1166.00		NIST
I	[1431.00; 1467.00]
I	1452.00		NIST
I	1457.00		NIST
I	1467.00		NIST
I	1466.00		NIST
I	1454.00		NIST
I	1452.00		NIST
I	Outlier 1431.00		NIST
I	1467.00		NIST
I	1452.00		NIST
Tboil	508.65	K	Joback Calculated Property
Tc	688.43	K	Joback Calculated Property
Tfus	269.54	K	Joback Calculated Property
Vc	0.600	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[350.74; 425.13]	J/mol×K	[508.65; 688.43]
Cp,gas	350.74	J/mol×K	508.65	Joback Calculated Property
Cp,gas	364.56	J/mol×K	538.61	Joback Calculated Property
Cp,gas	377.79	J/mol×K	568.58	Joback Calculated Property
Cp,gas	390.44	J/mol×K	598.54	Joback Calculated Property
Cp,gas	402.54	J/mol×K	628.50	Joback Calculated Property
Cp,gas	414.10	J/mol×K	658.47	Joback Calculated Property
Cp,gas	425.13	J/mol×K	688.43	Joback Calculated Property
η	[0.0001880; 0.0030444]	Pa×s	[269.54; 508.65]
η	0.0030444	Pa×s	269.54	Joback Calculated Property
η	0.0014196	Pa×s	309.39	Joback Calculated Property
η	0.0007878	Pa×s	349.24	Joback Calculated Property
η	0.0004933	Pa×s	389.10	Joback Calculated Property
η	0.0003369	Pa×s	428.95	Joback Calculated Property
η	0.0002455	Pa×s	468.80	Joback Calculated Property
η	0.0001880	Pa×s	508.65	Joback Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 3-hexenyl ester, (E)-.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.