Chemical Properties of 1-Hexyn-3-ol, 3,5-dimethyl- (CAS 107-54-0)

InChI

InChI=1S/C8H14O/c1-5-8(4,9)6-7(2)3/h1,7,9H,6H2,2-4H3

InChI Key

NECRQCBKTGZNMH-UHFFFAOYSA-N

Formula

C8H14O

SMILES

C#CC(C)(O)CC(C)C

Molecular Weight¹

126.20

CAS

107-54-0

Other Names

• 3,5-Dimethyl-1-hexyn-3-ol
• 3,5-Dimethyl-1-hexyne-3-ol
• 3,5-dimethylhex-1-yn-3-ol
• DL-3,5-Dimethyl-1-hexyn-3-ol
• Surfynol
• Surfynol 61

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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.
• 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
ΔfG°	103.13	kJ/mol	Joback Calculated Property
ΔfH°gas	-82.81	kJ/mol	Joback Calculated Property
ΔfusH°	12.60	kJ/mol	Joback Calculated Property
ΔvapH°	48.25	kJ/mol	Joback Calculated Property
log10WS	-2.10		Crippen Calculated Property
logPoct/wat	1.417		Crippen Calculated Property
McVol	120.850	ml/mol	McGowan Calculated Property
Pc	3384.14	kPa	Joback Calculated Property
Inp	[1414.00; 1414.00]
Inp	1414.00		NIST
Inp	1414.00		NIST
Tboil	[423.50; 423.70]	K
Tboil	423.70	K	NIST
Tboil	423.50 ± 0.50	K	NIST
Tboil	423.65 ± 3.00	K	NIST
Tc	645.04	K	Joback Calculated Property
Tfus	275.13	K	Joback Calculated Property
Vc	0.448	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[261.57; 321.90]	J/mol×K	[461.07; 645.04]
Cp,gas	261.57	J/mol×K	461.07	Joback Calculated Property
Cp,gas	273.12	J/mol×K	491.73	Joback Calculated Property
Cp,gas	284.04	J/mol×K	522.39	Joback Calculated Property
Cp,gas	294.34	J/mol×K	553.06	Joback Calculated Property
Cp,gas	304.06	J/mol×K	583.72	Joback Calculated Property
Cp,gas	313.24	J/mol×K	614.38	Joback Calculated Property
Cp,gas	321.90	J/mol×K	645.04	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.35; 201.20]	kPa	[326.15; 446.15]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.64497e+01
Coefficient B			-4.31563e+03
Coefficient C			-5.89390e+01
Temperature range, min.			326.15
Temperature range, max.			446.15
Pvap	1.35	kPa	326.15	Calculated Property
Pvap	2.91	kPa	339.48	Calculated Property
Pvap	5.84	kPa	352.82	Calculated Property
Pvap	11.04	kPa	366.15	Calculated Property
Pvap	19.81	kPa	379.48	Calculated Property
Pvap	33.92	kPa	392.82	Calculated Property
Pvap	55.72	kPa	406.15	Calculated Property
Pvap	88.23	kPa	419.48	Calculated Property
Pvap	135.21	kPa	432.82	Calculated Property
Pvap	201.20	kPa	446.15	Calculated Property

Similar Compounds

Find more compounds similar to 1-Hexyn-3-ol, 3,5-dimethyl-.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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