Chemical Properties of 1-Pentyn-3-ol, 3-ethyl- (CAS 6285-06-9)

InChI

InChI=1S/C7H12O/c1-4-7(8,5-2)6-3/h1,8H,5-6H2,2-3H3

InChI Key

PUNRPAWKFTXZIW-UHFFFAOYSA-N

Formula

C7H12O

SMILES

C#CC(O)(CC)CC

Molecular Weight¹

112.17

CAS

6285-06-9

Other Names

• 3-Aethyl-pentin-(1)-ol-(3)
• 3-Ethyl-1-pentyn-3-ol
• 3-Pentanol, 3-ethynyl-
• 3-ethylpent-1-yn-3-ol
• Diethylethynylcarbinol

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	13.53	kJ/mol	Joback Calculated Property
IE	9.84	eV	Relay (1.0) Calculated Property
logPoct/wat	1.171		Crippen Calculated Property
McVol	106.760	ml/mol	McGowan Calculated Property
Tboil	[409.50; 411.15]	K
Tboil	409.50 ± 0.50	K	NIST
Tboil	411.15 ± 1.00	K	NIST
Tfus	240.95 ± 3.00	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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	[153.84; 342.92]	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			-8.87800e+00
Coefficient B			7.34740e-01
Coefficient C			-5.55130e-04
Coefficient D			1.72190e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	153.84	J/mol×K	273.00	Calculated Property
Cp,gas	189.20	J/mol×K	353.78	Calculated Property
Cp,gas	219.71	J/mol×K	434.56	Calculated Property
Cp,gas	245.90	J/mol×K	515.33	Calculated Property
Cp,gas	268.32	J/mol×K	596.11	Calculated Property
Cp,gas	287.51	J/mol×K	676.89	Calculated Property
Cp,gas	304.03	J/mol×K	757.67	Calculated Property
Cp,gas	318.40	J/mol×K	838.44	Calculated Property
Cp,gas	331.19	J/mol×K	919.22	Calculated Property
Cp,gas	342.92	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.30; 200.38]	kPa	[314.15; 431.15]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.64655e+01
Coefficient B			-4.19993e+03
Coefficient C			-5.49910e+01
Temperature range, min.			314.15
Temperature range, max.			431.15
Pvap	1.30	kPa	314.15	Calculated Property
Pvap	2.81	kPa	327.15	Calculated Property
Pvap	5.68	kPa	340.15	Calculated Property
Pvap	10.80	kPa	353.15	Calculated Property
Pvap	19.45	kPa	366.15	Calculated Property
Pvap	33.42	kPa	379.15	Calculated Property
Pvap	55.07	kPa	392.15	Calculated Property
Pvap	87.46	kPa	405.15	Calculated Property
Pvap	134.36	kPa	418.15	Calculated Property
Pvap	200.38	kPa	431.15	Calculated Property

Similar Compounds

Find more compounds similar to 1-Pentyn-3-ol, 3-ethyl-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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