Chemical Properties of 1-Hepten-3-ol (CAS 4938-52-7)

InChI

InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3

InChI Key

PZKFYTOLVRCMOA-UHFFFAOYSA-N

Formula

C7H14O

SMILES

C=CC(O)CCCC

Molecular Weight¹

114.19

CAS

4938-52-7

Other Names

• Hept-1-en-3-ol
• Heptene-1-ol-3
• NSC 93797

• 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).
• 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_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
ΔfH°gas	-257.40	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.17	kJ/mol	Joback Calculated Property
ΔvapH°	56.10	kJ/mol	Relay (1.0) Calculated Property
IE	9.60	eV	Relay (1.0) Calculated Property
log10WS	-1.06		Relay (1.0) Calculated Property
logPoct/wat	1.723		Crippen Calculated Property
McVol	111.060	ml/mol	McGowan Calculated Property
Pc	3272.78	kPa	Joback Calculated Property
Inp	[857.00; 885.00]
Inp	872.00		NIST
Inp	871.00		NIST
Inp	869.00		NIST
Inp	866.00		NIST
Inp	870.00		NIST
Inp	865.00		NIST
Inp	869.00		NIST
Inp	867.00		NIST
Inp	Outlier 885.00		NIST
Inp	881.00		NIST
Inp	860.00		NIST
Inp	861.00		NIST
Inp	872.00		NIST
Inp	857.00		NIST
Inp	872.00		NIST
Inp	868.00		NIST
Inp	870.00		NIST
Inp	869.00		NIST
I	[1302.00; 1362.00]
I	1302.00		NIST
I	1356.00		NIST
I	1351.00		NIST
I	1351.00		NIST
I	1341.00		NIST
I	1322.00		NIST
I	1362.00		NIST
I	1322.00		NIST
I	1351.00		NIST
I	1356.00		NIST
I	1302.00		NIST
Tboil	422.32	K	Relay (1.0) Calculated Property
Tc	594.61	K	Relay (1.0) Calculated Property
Tfus	221.68	K	Relay (1.0) Calculated Property
Vc	0.409	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Acentric Factor 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	[156.36; 371.16]	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			-2.85700e+00
Coefficient B			6.88720e-01
Coefficient C			-4.13500e-04
Coefficient D			9.88000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	156.36	J/mol×K	273.00	Calculated Property
Cp,gas	193.42	J/mol×K	353.78	Calculated Property
Cp,gas	226.45	J/mol×K	434.56	Calculated Property
Cp,gas	255.77	J/mol×K	515.33	Calculated Property
Cp,gas	281.69	J/mol×K	596.11	Calculated Property
Cp,gas	304.51	J/mol×K	676.89	Calculated Property
Cp,gas	324.56	J/mol×K	757.67	Calculated Property
Cp,gas	342.14	J/mol×K	838.44	Calculated Property
Cp,gas	357.57	J/mol×K	919.22	Calculated Property
Cp,gas	371.16	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.1469952; 0.0002614]	Pa×s	[212.71; 430.59]	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			-1.44312e+01
Coefficient B			2.66181e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			212.71
Temperature range, max.			430.59
η	0.1469952	Pa×s	212.71	Calculated Property
η	0.0409240	Pa×s	236.92	Calculated Property
η	0.0144418	Pa×s	261.13	Calculated Property
η	0.0060817	Pa×s	285.34	Calculated Property
η	0.0029321	Pa×s	309.55	Calculated Property
η	0.0015714	Pa×s	333.75	Calculated Property
η	0.0009163	Pa×s	357.96	Calculated Property
η	0.0005721	Pa×s	382.17	Calculated Property
η	0.0003778	Pa×s	406.38	Calculated Property
η	0.0002614	Pa×s	430.59	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.30; 202.63]	kPa	[299.15; 484.11]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.37383e+01
Coefficient B			-3.57362e+03
Coefficient C			-6.00370e+01
Temperature range, min.			299.15
Temperature range, max.			484.11
Pvap	0.30	kPa	299.15	Calculated Property
Pvap	0.98	kPa	319.70	Calculated Property
Pvap	2.68	kPa	340.25	Calculated Property
Pvap	6.40	kPa	360.80	Calculated Property
Pvap	13.69	kPa	381.35	Calculated Property
Pvap	26.71	kPa	401.91	Calculated Property
Pvap	48.32	kPa	422.46	Calculated Property
Pvap	82.02	kPa	443.01	Calculated Property
Pvap	131.92	kPa	463.56	Calculated Property
Pvap	202.63	kPa	484.11	Calculated Property

Similar Compounds

Find more compounds similar to 1-Hepten-3-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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