Chemical Properties of 1,3-Pentadiene, 2,4-dimethyl- (CAS 1000-86-8)

InChI

InChI=1S/C7H12/c1-6(2)5-7(3)4/h5H,1H2,2-4H3

InChI Key

CMSUNVGIWAFNBG-UHFFFAOYSA-N

Formula

C7H12

SMILES

C=C(C)C=C(C)C

Molecular Weight¹

96.17

CAS

1000-86-8

Other Names

• (CH3)2C=CHC(CH3)=CH2
• 1,1,3-TRIMETHYLBUTADIENE
• 2,4-Dimethyl-1,3-pentadiene
• 2,4-dimethylpenta-1,3-diene

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• 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
PAff	886.50	kJ/mol	NIST
BasG	857.60	kJ/mol	NIST
ΔfG°	159.02	kJ/mol	Joback Calculated Property
ΔfH°gas	35.26	kJ/mol	Joback Calculated Property
ΔfusH°	10.19	kJ/mol	Joback Calculated Property
ΔvapH°	30.62	kJ/mol	Joback Calculated Property
log10WS	-2.46		Crippen Calculated Property
logPoct/wat	2.529		Crippen Calculated Property
McVol	100.890	ml/mol	McGowan Calculated Property
Pc	3135.00	kPa	Joback Calculated Property
Inp	[686.00; 700.00]
Inp	687.00		NIST
Inp	700.00		NIST
Inp	700.00		NIST
Inp	686.00		NIST
Inp	687.00		NIST
Inp	688.00		NIST
Inp	688.00		NIST
Inp	698.00		NIST
Inp	698.00		NIST
Inp	698.00		NIST
Tboil	360.16	K	Joback Calculated Property
Tc	543.50	K	Joback Calculated Property
Tfus	[157.15; 159.15]	K
Tfus	157.15 ± 1.00	K	NIST
Tfus	157.20 ± 0.50	K	NIST
Tfus	157.15 ± 0.40	K	NIST
Tfus	157.15 ± 0.50	K	NIST
Tfus	159.15 ± 5.00	K	NIST
Vc	0.391	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[166.61; 227.61]	J/mol×K	[360.16; 543.50]
Cp,gas	166.61	J/mol×K	360.16	Joback Calculated Property
Cp,gas	178.12	J/mol×K	390.72	Joback Calculated Property
Cp,gas	189.05	J/mol×K	421.27	Joback Calculated Property
Cp,gas	199.45	J/mol×K	451.83	Joback Calculated Property
Cp,gas	209.32	J/mol×K	482.38	Joback Calculated Property
Cp,gas	218.70	J/mol×K	512.94	Joback Calculated Property
Cp,gas	227.61	J/mol×K	543.50	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[274.58; 388.58]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.55174e+01
Coefficient B			-3.52699e+03
Coefficient C			-4.29950e+01
Temperature range, min.			274.58
Temperature range, max.			388.58
Pvap	1.33	kPa	274.58	Calculated Property
Pvap	2.94	kPa	287.25	Calculated Property
Pvap	5.99	kPa	299.91	Calculated Property
Pvap	11.41	kPa	312.58	Calculated Property
Pvap	20.52	kPa	325.25	Calculated Property
Pvap	35.10	kPa	337.91	Calculated Property
Pvap	57.44	kPa	350.58	Calculated Property
Pvap	90.40	kPa	363.25	Calculated Property
Pvap	137.45	kPa	375.91	Calculated Property
Pvap	202.67	kPa	388.58	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Pentadiene, 2,4-dimethyl-.

Sources

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

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