Chemical Properties of 1-Methylcyclopropene (CAS 3100-04-7)

InChI

InChI=1S/C4H6/c1-4-2-3-4/h2H,3H2,1H3

InChI Key

SHDPRTQPPWIEJG-UHFFFAOYSA-N

Formula

C4H6

SMILES

CC1=CC1

Molecular Weight¹

54.09

CAS

3100-04-7

Other Names

• Cyclopropene, 1-methyl-

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_gas : Standard gas enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.2089		Relay (1.0) Calculated Property
PAff	856.00	kJ/mol	NIST
BasG	826.90	kJ/mol	NIST
ΔcH°gas	-2675.10 ± 1.10	kJ/mol	NIST
ΔfH°gas	244.00 ± 1.00	kJ/mol	NIST
ΔfusH°	4.01	kJ/mol	Joback Calculated Property
ΔvapH°	22.92	kJ/mol	Relay (1.0) Calculated Property
IE	9.09	eV	Relay (1.0) Calculated Property
logPoct/wat	1.336		Crippen Calculated Property
McVol	52.060	ml/mol	McGowan Calculated Property
Pc	4973.33	kPa	Joback Calculated Property
Inp	[426.50; 426.50]
Inp	426.50		NIST
Inp	426.50		NIST
Tboil	294.88	K	Relay (1.0) Calculated Property
Tc	463.38	K	Relay (1.0) Calculated Property
Tfus	137.47	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l 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	[60.71; 164.43]	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			-3.48500e+01
Coefficient B			4.45720e-01
Coefficient C			-3.89640e-04
Coefficient D			1.43200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	60.71	J/mol×K	273.00	Calculated Property
Cp,gas	80.41	J/mol×K	353.78	Calculated Property
Cp,gas	97.01	J/mol×K	434.56	Calculated Property
Cp,gas	110.97	J/mol×K	515.33	Calculated Property
Cp,gas	122.72	J/mol×K	596.11	Calculated Property
Cp,gas	132.74	J/mol×K	676.89	Calculated Property
Cp,gas	141.47	J/mol×K	757.67	Calculated Property
Cp,gas	149.35	J/mol×K	838.44	Calculated Property
Cp,gas	156.86	J/mol×K	919.22	Calculated Property
Cp,gas	164.43	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003628; 0.0001626]	Pa×s	[170.30; 342.49]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-9.51831e+00
Coefficient B			2.71910e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			170.30
Temperature range, max.			342.49
η	0.0003628	Pa×s	170.30	Calculated Property
η	0.0003088	Pa×s	189.43	Calculated Property
η	0.0002707	Pa×s	208.56	Calculated Property
η	0.0002426	Pa×s	227.70	Calculated Property
η	0.0002211	Pa×s	246.83	Calculated Property
η	0.0002043	Pa×s	265.96	Calculated Property
η	0.0001908	Pa×s	285.09	Calculated Property
η	0.0001796	Pa×s	304.22	Calculated Property
η	0.0001704	Pa×s	323.35	Calculated Property
η	0.0001626	Pa×s	342.49	Calculated Property

Similar Compounds

Find more compounds similar to 1-Methylcyclopropene.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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