Chemical Properties of 1,6-Heptadiyne (CAS 2396-63-6)

InChI

InChI=1S/C7H8/c1-3-5-7-6-4-2/h1-2H,5-7H2

InChI Key

RSPZSDWVQWRAEF-UHFFFAOYSA-N

Formula

C7H8

SMILES

C#CCCCC#C

Molecular Weight¹

92.14

CAS

2396-63-6

Other Names

• hepta-1,6-diyne

• 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_boilr : Boiling point at reduced pressure (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°	454.20	kJ/mol	Joback Calculated Property
ΔfH°gas	395.99	kJ/mol	Joback Calculated Property
ΔfusH°	19.84	kJ/mol	Joback Calculated Property
ΔvapH°	30.89	kJ/mol	Joback Calculated Property
IE	[9.85; 9.85]	eV
IE	9.85 ± 0.01	eV	NIST
IE	9.85 ± 0.01	eV	NIST
log10WS	-2.34		Crippen Calculated Property
logPoct/wat	1.423		Crippen Calculated Property
McVol	92.290	ml/mol	McGowan Calculated Property
Pc	3935.71	kPa	Joback Calculated Property
Inp	[663.00; 664.00]
Inp	664.00		NIST
Inp	663.00		NIST
Inp	664.00		NIST
Inp	664.00		NIST
Tboil	[384.65; 385.20]	K
Tboil	385.20	K	NIST
Tboil	384.65 ± 0.30	K	NIST
Tboil	385.20 ± 3.00	K	NIST
Tc	528.12	K	Joback Calculated Property
Tfus	188.31 ± 0.60	K	NIST
Vc	0.351	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[151.52; 196.85]	J/mol×K	[339.80; 528.12]
Cp,gas	151.52	J/mol×K	339.80	Joback Calculated Property
Cp,gas	160.13	J/mol×K	371.19	Joback Calculated Property
Cp,gas	168.29	J/mol×K	402.57	Joback Calculated Property
Cp,gas	176.02	J/mol×K	433.96	Joback Calculated Property
Cp,gas	183.34	J/mol×K	465.35	Joback Calculated Property
Cp,gas	190.28	J/mol×K	496.73	Joback Calculated Property
Cp,gas	196.85	J/mol×K	528.12	Joback Calculated Property

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[381.00; 393.00]	K	[1.60; 8.00]
Tboilr	381.00	K	1.60	NIST
Tboilr	393.00	K	8.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[294.12; 406.44]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.63105e+01
Coefficient B			-3.94000e+03
Coefficient C			-4.82220e+01
Temperature range, min.			294.12
Temperature range, max.			406.44
Pvap	1.33	kPa	294.12	Calculated Property
Pvap	2.89	kPa	306.60	Calculated Property
Pvap	5.84	kPa	319.08	Calculated Property
Pvap	11.08	kPa	331.56	Calculated Property
Pvap	19.91	kPa	344.04	Calculated Property
Pvap	34.15	kPa	356.52	Calculated Property
Pvap	56.14	kPa	369.00	Calculated Property
Pvap	88.93	kPa	381.48	Calculated Property
Pvap	136.26	kPa	393.96	Calculated Property
Pvap	202.67	kPa	406.44	Calculated Property

Similar Compounds

Find more compounds similar to 1,6-Heptadiyne.

Sources

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

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