Chemical Properties of 3-Hexen-1-ol (CAS 544-12-7)

InChI

InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3

InChI Key

UFLHIIWVXFIJGU-UHFFFAOYSA-N

Formula

C6H12O

SMILES

CCC=CCCO

Molecular Weight¹

100.16

CAS

544-12-7

Other Names

• 3-Hexen-1-ol (c,t)
• 3-Hexenol
• Hex-3-en-1-ol

• 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).
• 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	0.5581		Relay (1.0) Calculated Property
ΔfG°	-56.96	kJ/mol	Joback Calculated Property
ΔfH°gas	-242.62	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.59	kJ/mol	Joback Calculated Property
ΔvapH°	59.31	kJ/mol	Relay (1.0) Calculated Property
IE	9.13	eV	Relay (1.0) Calculated Property
logPoct/wat	1.335		Crippen Calculated Property
McVol	96.970	ml/mol	McGowan Calculated Property
Pc	3673.09	kPa	Joback Calculated Property
Inp	[838.00; 858.00]
Inp	856.00		NIST
Inp	847.00		NIST
Inp	845.00		NIST
Inp	858.00		NIST
Inp	856.00		NIST
Inp	Outlier 838.00		NIST
Inp	857.00		NIST
Inp	857.00		NIST
Inp	858.00		NIST
Inp	856.00		NIST
I	[1372.00; 1434.00]
I	Outlier 1434.00		NIST
I	1384.00		NIST
I	1388.00		NIST
I	1394.00		NIST
I	1392.00		NIST
I	1372.00		NIST
I	1388.00		NIST
Tboil	424.90	K	Relay (1.0) Calculated Property
Tc	618.86	K	Relay (1.0) Calculated Property
Tfus	185.86	K	Relay (1.0) Calculated Property
Vc	0.348	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	[131.26; 316.96]	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			-1.14570e+01
Coefficient B			6.27820e-01
Coefficient C			-4.16800e-04
Coefficient D			1.17400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	131.26	J/mol×K	273.00	Calculated Property
Cp,gas	163.68	J/mol×K	353.78	Calculated Property
Cp,gas	192.29	J/mol×K	434.56	Calculated Property
Cp,gas	217.46	J/mol×K	515.33	Calculated Property
Cp,gas	239.55	J/mol×K	596.11	Calculated Property
Cp,gas	258.95	J/mol×K	676.89	Calculated Property
Cp,gas	276.02	J/mol×K	757.67	Calculated Property
Cp,gas	291.13	J/mol×K	838.44	Calculated Property
Cp,gas	304.65	J/mol×K	919.22	Calculated Property
Cp,gas	316.96	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0918576; 0.0002362]	Pa×s	[213.12; 421.43]	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			-1.44522e+01
Coefficient B			2.57123e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			213.12
Temperature range, max.			421.43
η	0.0918576	Pa×s	213.12	Calculated Property
η	0.0281724	Pa×s	236.27	Calculated Property
η	0.0106691	Pa×s	259.41	Calculated Property
η	0.0047371	Pa×s	282.56	Calculated Property
η	0.0023785	Pa×s	305.70	Calculated Property
η	0.0013158	Pa×s	328.85	Calculated Property
η	0.0007869	Pa×s	351.99	Calculated Property
η	0.0005014	Pa×s	375.14	Calculated Property
η	0.0003367	Pa×s	398.28	Calculated Property
η	0.0002362	Pa×s	421.43	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[327.72; 448.58]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.64152e+01
Coefficient B			-4.30813e+03
Coefficient C			-6.05930e+01
Temperature range, min.			327.72
Temperature range, max.			448.58
Pvap	1.33	kPa	327.72	Calculated Property
Pvap	2.89	kPa	341.15	Calculated Property
Pvap	5.82	kPa	354.58	Calculated Property
Pvap	11.04	kPa	368.01	Calculated Property
Pvap	19.84	kPa	381.44	Calculated Property
Pvap	34.03	kPa	394.86	Calculated Property
Pvap	55.97	kPa	408.29	Calculated Property
Pvap	88.73	kPa	421.72	Calculated Property
Pvap	136.09	kPa	435.15	Calculated Property
Pvap	202.64	kPa	448.58	Calculated Property

Similar Compounds

Find more compounds similar to 3-Hexen-1-ol.

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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