Chemical Properties of 6-Octen-1-yn-3-ol, 3,7-dimethyl- (CAS 29171-20-8)

InChI

InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h1,7,11H,6,8H2,2-4H3

InChI Key

YWTIDNZYLFTNQQ-UHFFFAOYSA-N

Formula

C10H16O

SMILES

C#CC(C)(O)CCC=C(C)C

Molecular Weight¹

152.23

CAS

29171-20-8

Other Names

• 3,7-Dimethyl-6-octen-1-yn-3-ol
• 2,7-Dimethyl-7-octen-5-yn-4-ol
• Dehydrolinalool
• Linalool, dehydro-
• Dehydro-«beta»-linalool
• 3,7-dimethyloct-6-en-1-yn-3-ol

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	20.20	kJ/mol	Joback Calculated Property
ΔvapH°	68.91	kJ/mol	Relay (1.0) Calculated Property
IE	9.04	eV	Relay (1.0) Calculated Property
log10WS	-1.89		Relay (1.0) Calculated Property
logPoct/wat	2.117		Crippen Calculated Property
McVol	144.730	ml/mol	McGowan Calculated Property
Inp	[1068.40; 1116.00]
Inp	1068.40		NIST
Inp	1072.00		NIST
Inp	1116.00		NIST
Inp	1091.00		NIST
Inp	1072.00		NIST
Inp	1091.00		NIST
I	1617.00		NIST
Tboil	466.13	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	385.20	J/mol×K	313.55	NIST
ΔvapH	[50.40; 52.10]	kJ/mol	[407.00; 438.50]
ΔvapH	50.40 ± 0.10	kJ/mol	407.00	NIST
ΔvapH	52.10	kJ/mol	438.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[203.63; 466.84]	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			-2.54780e+01
Coefficient B			1.03966e+00
Coefficient C			-8.04430e-04
Coefficient D			2.57090e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	203.63	J/mol×K	273.00	Calculated Property
Cp,gas	253.03	J/mol×K	353.78	Calculated Property
Cp,gas	295.50	J/mol×K	434.56	Calculated Property
Cp,gas	331.85	J/mol×K	515.33	Calculated Property
Cp,gas	362.88	J/mol×K	596.11	Calculated Property
Cp,gas	389.42	J/mol×K	676.89	Calculated Property
Cp,gas	412.27	J/mol×K	757.67	Calculated Property
Cp,gas	432.25	J/mol×K	838.44	Calculated Property
Cp,gas	450.17	J/mol×K	919.22	Calculated Property
Cp,gas	466.84	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 6-Octen-1-yn-3-ol, 3,7-dimethyl-.

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

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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