Chemical Properties of 6-Methyl-3-heptyne (CAS 54050-92-9)

InChI

InChI=1S/C8H14/c1-4-5-6-7-8(2)3/h8H,4,7H2,1-3H3

InChI Key

UUWGRVSCFPICBP-UHFFFAOYSA-N

Formula

C8H14

SMILES

CCC#CCC(C)C

Molecular Weight¹

110.20

CAS

54050-92-9

Other Names

• 3-Heptyne, 6-methyl

• ω : Acentric Factor.
• 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).
• 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.
• 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	0.2444		Relay (... Calculated Property
ΔfG°	216.84	kJ/mol	Joback Calculated Property
ΔfH°gas	63.95	kJ/mol	Relay (... Calculated Property
ΔfusH°	16.07	kJ/mol	Joback Calculated Property
ΔvapH°	39.84	kJ/mol	Relay (... Calculated Property
IE	9.20	eV	Relay (... Calculated Property
log10WS	-3.02		Relay (... Calculated Property
logPoct/wat	2.446		Crippen Calculated Property
McVol	114.980	ml/mol	McGowan Calculated Property
Pc	3025.61	kPa	Joback Calculated Property
Inp	[777.00; 777.00]
Inp	777.00		NIST
Inp	777.00		NIST
Tboil	381.34	K	Relay (... Calculated Property
Tc	566.26	K	Relay (... Calculated Property
Tfus	166.05	K	Relay (... Calculated Property
Vc	0.415	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[208.33; 275.65]	J/mol×K	[391.00; 582.81]
Cp,gas	208.33	J/mol×K	391.00	Joback Calculated Property
Cp,gas	220.75	J/mol×K	422.97	Joback Calculated Property
Cp,gas	232.68	J/mol×K	454.94	Joback Calculated Property
Cp,gas	244.12	J/mol×K	486.91	Joback Calculated Property
Cp,gas	255.09	J/mol×K	518.88	Joback Calculated Property
Cp,gas	265.59	J/mol×K	550.85	Joback Calculated Property
Cp,gas	275.65	J/mol×K	582.81	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[297.60; 424.47]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.50562e+01
Coefficient B			-3.63431e+03
Coefficient C			-5.15160e+01
Temperature range, min.			297.60
Temperature range, max.			424.47
Pvap	1.33	kPa	297.60	Calculated Property
Pvap	2.97	kPa	311.70	Calculated Property
Pvap	6.08	kPa	325.79	Calculated Property
Pvap	11.63	kPa	339.89	Calculated Property
Pvap	20.92	kPa	353.99	Calculated Property
Pvap	35.72	kPa	368.08	Calculated Property
Pvap	58.28	kPa	382.18	Calculated Property
Pvap	91.34	kPa	396.28	Calculated Property
Pvap	138.20	kPa	410.37	Calculated Property
Pvap	202.66	kPa	424.47	Calculated Property

Similar Compounds

Find more compounds similar to 6-Methyl-3-heptyne.

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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