Chemical Properties of 1,3-Pentadiene, 3-methyl- (CAS 4549-74-0)

InChI

InChI=1S/C6H10/c1-4-6(3)5-2/h4-5H,1H2,2-3H3

InChI Key

BOGRNZQRTNVZCZ-UHFFFAOYSA-N

Formula

C6H10

SMILES

C=CC(C)=CC

Molecular Weight¹

82.14

CAS

4549-74-0

Other Names

• 3-Methyl-1,3-pentadiene
• CH3CH=C(CH3)CH=CH2

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	852.30	kJ/mol	NIST
BasG	823.40	kJ/mol	NIST
ΔfH°gas	56.79	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	8.91	kJ/mol	Joback Calculated Property
ΔvapH°	32.93	kJ/mol	Relay (1.0) Calculated Property
IE	8.38	eV	Relay (1.0) Calculated Property
log10WS	-2.55		Relay (1.0) Calculated Property
logPoct/wat	2.139		Crippen Calculated Property
McVol	86.800	ml/mol	McGowan Calculated Property
Inp	[606.00; 647.00]
Inp	647.00		NIST
Inp	606.00		NIST
Inp	637.00		NIST
Inp	639.00		NIST
Inp	642.00		NIST
Inp	639.00		NIST
Inp	642.00		NIST
Inp	606.00		NIST
Inp	647.00		NIST
I	[756.00; 787.00]
I	787.00		NIST
I	756.00		NIST
Tboil	[348.00; 351.00]	K
Tboil	350.20	K	NIST
Tboil	350.00 ± 4.00	K	NIST
Tboil	348.00 ± 3.00	K	NIST
Tboil	351.00 ± 4.00	K	NIST
Tboil	351.00 ± 2.00	K	NIST
Tfus	159.59	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[109.10; 269.51]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.94300e+01
Coefficient B			5.73740e-01
Coefficient C			-4.11600e-04
Coefficient D			1.26800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	109.10	J/mol×K	273.00	Calculated Property
Cp,gas	137.65	J/mol×K	353.78	Calculated Property
Cp,gas	162.57	J/mol×K	434.56	Calculated Property
Cp,gas	184.28	J/mol×K	515.33	Calculated Property
Cp,gas	203.18	J/mol×K	596.11	Calculated Property
Cp,gas	219.67	J/mol×K	676.89	Calculated Property
Cp,gas	234.14	J/mol×K	757.67	Calculated Property
Cp,gas	247.01	J/mol×K	838.44	Calculated Property
Cp,gas	258.66	J/mol×K	919.22	Calculated Property
Cp,gas	269.51	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Pentadiene, 3-methyl-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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