Chemical Properties of 3-Hexenoic acid (CAS 4219-24-3)

InChI

InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)

InChI Key

XXHDAWYDNSXJQM-UHFFFAOYSA-N

Formula

C6H10O2

SMILES

CCC=CCC(=O)O

Molecular Weight¹

114.14

CAS

4219-24-3

Other Names

• Hex-3-enoic acid
• Hydrosorbic acid

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5967		Relay (1.0) Calculated Property
ΔcH°liquid	[-3342.10; -3338.00]	kJ/mol
ΔcH°liquid	-3338.00	kJ/mol	NIST
ΔcH°liquid	-3342.10	kJ/mol	NIST
ΔfG°	-264.05	kJ/mol	Joback Calculated Property
ΔfH°gas	-438.16	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.64	kJ/mol	Joback Calculated Property
ΔvapH°	65.76	kJ/mol	Relay (1.0) Calculated Property
IE	9.49	eV	Relay (1.0) Calculated Property
logPoct/wat	1.427		Crippen Calculated Property
McVol	98.540	ml/mol	McGowan Calculated Property
Pc	3659.77	kPa	Joback Calculated Property
Inp	[983.00; 1023.00]
Inp	1023.00		NIST
Inp	983.00		NIST
Inp	995.00		NIST
Inp	983.00		NIST
I	[1954.00; 1977.00]
I	1954.00		NIST
I	1954.00		NIST
I	1977.00		NIST
I	1977.00		NIST
Tboil	481.20	K	NIST
Tc	660.53	K	Relay (1.0) Calculated Property
Tfus	251.66	K	Relay (1.0) Calculated Property
Vc	0.353	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[132.38; 309.07]	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			-1.21480e+01
Coefficient B			6.44620e-01
Coefficient C			-4.59000e-04
Coefficient D			1.35600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	132.38	J/mol×K	273.00	Calculated Property
Cp,gas	164.46	J/mol×K	353.78	Calculated Property
Cp,gas	192.43	J/mol×K	434.56	Calculated Property
Cp,gas	216.71	J/mol×K	515.33	Calculated Property
Cp,gas	237.74	J/mol×K	596.11	Calculated Property
Cp,gas	255.94	J/mol×K	676.89	Calculated Property
Cp,gas	271.74	J/mol×K	757.67	Calculated Property
Cp,gas	285.58	J/mol×K	838.44	Calculated Property
Cp,gas	297.88	J/mol×K	919.22	Calculated Property
Cp,gas	309.07	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0015581; 0.0002582]	Pa×s	[312.90; 479.21]	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			-1.16435e+01
Coefficient B			1.62058e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			312.90
Temperature range, max.			479.21
η	0.0015581	Pa×s	312.90	Calculated Property
η	0.0011672	Pa×s	331.38	Calculated Property
η	0.0009015	Pa×s	349.86	Calculated Property
η	0.0007146	Pa×s	368.34	Calculated Property
η	0.0005791	Pa×s	386.81	Calculated Property
η	0.0004784	Pa×s	405.29	Calculated Property
η	0.0004019	Pa×s	423.77	Calculated Property
η	0.0003425	Pa×s	442.25	Calculated Property
η	0.0002957	Pa×s	460.73	Calculated Property
η	0.0002582	Pa×s	479.21	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[366.92; 508.35]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.56843e+01
Coefficient B			-4.49600e+03
Coefficient C			-7.49100e+01
Temperature range, min.			366.92
Temperature range, max.			508.35
Pvap	1.33	kPa	366.92	Calculated Property
Pvap	2.93	kPa	382.63	Calculated Property
Pvap	5.95	kPa	398.35	Calculated Property
Pvap	11.33	kPa	414.06	Calculated Property
Pvap	20.39	kPa	429.78	Calculated Property
Pvap	34.88	kPa	445.49	Calculated Property
Pvap	57.14	kPa	461.21	Calculated Property
Pvap	90.07	kPa	476.92	Calculated Property
Pvap	137.18	kPa	492.64	Calculated Property
Pvap	202.65	kPa	508.35	Calculated Property

Similar Compounds

Find more compounds similar to 3-Hexenoic acid.

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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