Chemical Properties of 1-Hexyne, 5-methyl- (CAS 2203-80-7)

InChI

InChI=1S/C7H12/c1-4-5-6-7(2)3/h1,7H,5-6H2,2-3H3

InChI Key

HKNANEMUCJGPMS-UHFFFAOYSA-N

Formula

C7H12

SMILES

C#CCCC(C)C

Molecular Weight¹

96.17

CAS

2203-80-7

Other Names

• (CH3)2CH(CH2)2C«equiv»CH
• (CH3)2CH(CH2)2C«equiv»CH
• 5-Methyl-1-hexyne

• 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
ΔfG°	228.69	kJ/mol	Joback Calculated Property
ΔfH°gas	98.81	kJ/mol	Joback Calculated Property
ΔfusH°	13.34	kJ/mol	Joback Calculated Property
ΔvapH°	30.65	kJ/mol	Joback Calculated Property
IE	10.02 ± 0.01	eV	NIST
log10WS	-2.31		Crippen Calculated Property
logPoct/wat	2.056		Crippen Calculated Property
McVol	100.890	ml/mol	McGowan Calculated Property
Pc	3325.84	kPa	Joback Calculated Property
Inp	[654.00; 656.00]
Inp	654.00		NIST
Inp	654.00		NIST
Inp	655.00		NIST
Inp	656.00		NIST
Inp	656.00		NIST
Inp	654.00		NIST
Tboil	[363.95; 365.20]	K
Tboil	364.90	K	NIST
Tboil	365.20	K	NIST
Tboil	364.65 ± 1.50	K	NIST
Tboil	Outlier 363.95 ± 0.70	K	NIST
Tboil	365.00 ± 0.20	K	NIST
Tboil	365.15 ± 2.00	K	NIST
Tc	528.78	K	Joback Calculated Property
Tfus	148.55 ± 0.50	K	NIST
Vc	0.384	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[171.87; 229.49]	J/mol×K	[349.24; 528.78]
Cp,gas	171.87	J/mol×K	349.24	Joback Calculated Property
Cp,gas	182.56	J/mol×K	379.16	Joback Calculated Property
Cp,gas	192.80	J/mol×K	409.09	Joback Calculated Property
Cp,gas	202.59	J/mol×K	439.01	Joback Calculated Property
Cp,gas	211.96	J/mol×K	468.93	Joback Calculated Property
Cp,gas	220.92	J/mol×K	498.86	Joback Calculated Property
Cp,gas	229.49	J/mol×K	528.78	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[266.23; 390.08]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.38742e+01
Coefficient B			-2.86792e+03
Coefficient C			-5.51500e+01
Temperature range, min.			266.23
Temperature range, max.			390.08
Pvap	1.33	kPa	266.23	Calculated Property
Pvap	3.06	kPa	279.99	Calculated Property
Pvap	6.39	kPa	293.75	Calculated Property
Pvap	12.30	kPa	307.51	Calculated Property
Pvap	22.14	kPa	321.27	Calculated Property
Pvap	37.61	kPa	335.04	Calculated Property
Pvap	60.80	kPa	348.80	Calculated Property
Pvap	94.14	kPa	362.56	Calculated Property
Pvap	140.40	kPa	376.32	Calculated Property
Pvap	202.64	kPa	390.08	Calculated Property

Similar Compounds

Find more compounds similar to 1-Hexyne, 5-methyl-.

Sources

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

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.